Library

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • Articles: DFG German National Licenses  (4,311)
  • 1990-1994  (2,732)
  • 1975-1979  (1,308)
  • 1965-1969  (271)
  • 1920-1924
  • 1890-1899
  • Computational Chemistry and Molecular Modeling  (3,356)
  • Ultrastructure
Source
  • Articles: DFG German National Licenses  (4,311)
Material
Years
Year
Keywords
  • 101
    Electronic Resource
    Electronic Resource
    Many-Electron, many-photon theory of nonstationary statesPresented at the 1st Congress of the International Society of Theoretical Chemical Physics, Girona, Spain, June 28-july 3, 1993. (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 51 (1994), S. 529-537 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A number of physical processes, such as autoionization, predissociation, ac- or dc-field-induced ionization, multiphoton dissociation, or chemical transformations, can be formulated as problems involving a nonstationary state satisfying a time-independent complex eigenvalue Schrödinger equation (CESE). The CESE gives rise to all the conceptual and practical difficulties associated with the polyelectronic structures of excited states, as well as novel ones due to the presence of external fields and to the physical significance of the continuous spectrum. In a series of articles from this institute, it has been shown how advanced electronic structure theory and methods suitable for excited states can be integrated in a practical way into selected elements of the rigorous theory of discrete states interacting with the continous spectrum in order to solve the CESE nonperturbatively and efficiently and compute properties such as positions and widths of inner hole or multiply excited states, multiphoton ionization rates, multichannel predissociation lifetimes, nonlinear static and frequency-dependent polarizabilities, and tunneling rates. The present article constitutes a review of the basic features of this theory and its computational methods. © 1994 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560510618
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 102
    Electronic Resource
    Electronic Resource
    Masthead (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520101
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 103
    Electronic Resource
    Electronic Resource
    Functional derivative δE/δρ in calculation of chemical potential for the Kohn-Sham electronic system (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 51 (1994), S. 569-575 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method for finding the chemical potential for an electronic system with density ρ = Σρi represented within the Kohn-Sham approximation is proposed. To find the chemical potential of the system under consideration, we propose to refer to the definition μ = δE/δρ and to apply the mathematical properties of functional derivatives. Particularly, in the case examined, the result μ = μ(r) ≠ const has been obtained, which may be explained in the framework of the calculus of variation. Taking the limit limr→∞ μ(r) as the best approximation to the proper equilibrium chemical potential of a free atom, one obtains μ = -I, where I denotes first ionization energy. A possibility of further applications of the proposed method in relation to crystalline systems is also discussed. © 1994 John Wiley & Sons, Inc.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560510621
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 104
    Electronic Resource
    Electronic Resource
    Multicavity SCRF calculation of ion hydration energies (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 339-348 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The hydration energies of the proton, hydroxyl ion, and several inorganic ions were calculated using the multicavity self-consistent reaction field (MCa SCRF) method developed for the quantum-mechanical modeling of rotationally or flexible systems in dielectric media. The ionic complexes H3O+(H2O)4, OH-(H2O)4, NH4+(H2O)4, and Hal-(H2O)4, where Hal = F, Cl, or Br, have been studied. Each complex was divided between five spheres, corresponding to the central ion and four water molecules in their first coordination sphere, respectively. Each cavity was surrounded by a polarizable medium with the dielectric permittivity of water at room temperature (80). The ionic hydration energies of ions were divided into specific and nonspecific parts. After accounting for the cavity-formation energy using scaled particle theory, good agreement between the total calculated and experimental hydration energies was obtained for all ions studied. © 1994 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520834
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 105
    Electronic Resource
    Electronic Resource
    Theoretical study of the conjugation length effect on the electronic and second-order nonlinear optical properties of amino-nitro diphenylacetylenes (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 89-96 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We presnet a theoretical study of the effect of the conjugation length on the electronic properties and second-order molecular polarizabilities β in p-amino-p′-nitrodiphenylacetylene molecules where the number of triple bonds in the conjugated segment varies from 1 to 4. The β values are calculated via an intermediate neglect of differential overlap/single configuration interaction (INDO/SCI) sum-over-states (SOS) approach. We test the convergence of the SOS method and the validity of the two-state model to describe the β response. The results indicate that increasing the conjugation length results in a decrease of the charge transfer within the molecule. The two-state model is shown to break down as the conjugated segment extends to four triple bonds; this is due to the appearance of several low-lying nearly isoenergetic excited states that significantly contribute to the β response. The theoretical results are in excellent agreement with recent experimental data. © 1994 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520109
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 106
    Electronic Resource
    Electronic Resource
    MBOHO calculations of C—H stretching frequencies in hydrocarbons and heterosubstituted hydrocarbonsThe project was supported by the National Natural Science Foundation of China and the Excellent University Teacher's Foundation of the State Education Commission. (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 109-116 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Based on the generalized relationship for calculating the nuclear spin-spin coupling constants and the correlation of the bond stretching frequencies with the coupling constants, a novel generalized reationship, which includes the contributions of not only the hybrid orbitals, but also the net atomic charges, is introduced for calculation of the bond stretching frequencies and employed to elucidate the C—H stretching frequencies in hydrocarbons and heterosubstituted hydrocarbons on the basis of the MBOHO calculation employing the CNDO/2 approximation. By use of the obtained concrete realtionships, one can get different νCH value for the C—H bonds existing in different chemical environments, which is coincident with chemical intuition. The calculated numerical results show that for hydrocarbons the contribution of the net atomic charges can be neglected, but it is necessary for heterosubstituted hydrocarbons to include the contribution of the net atomic charges to the C—H stretching frequencies. The calculated C—H stretching frequencies are in good ageement with the experimental data, which shows its reasonableness. © 1994 John Wiley & Sons, Inc.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520111
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 107
    Electronic Resource
    Electronic Resource
    Core photoionization satellites in fullerence and related model systems (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 135-146 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The so-called shake-up satellites accompanying C1s photoionization in C60 have been studied theoretically by means of INDO/CI. It is found that the lowest shake-up satellites in C60 correspond to global charge-transfer excitions that move charge from the opposite side of the fullerence cage to the core-hole region, whereas higher-energy satellites tend to move charge from regions nearer to the core hole. Analogies are drawn, with, on the one hand, smaller model molecules such as napthalene and acenaphtylene and, on the other hand, infinite systems such as graphite. © 1994 John Wiley & Sons, Inc.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520114
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 108
    Electronic Resource
    Electronic Resource
    A vibrational Hamiltonian model for triatomic molecules based on the Kratzer and Poschl Teller potentials (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 165-175 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A Hamiltonian model to describe molecular vibrations of triatomic molecules is proposed. The Hamiltonian is based on the use of the Kratzer potential variable for the stretching motions and a perturbed Poschl Teller potential for the bending one. The perturbation and variational treatments to compute the vibrational energies of this Hamiltonian can be developed using a zero-order system that includes part of the couplings between the stretching and bending motions. All the matrix elements involved in these calclations can be then evaluated in closed form. A numerical application to the HCN molecule is made. © 1994 John Wiley & Sons, Inc.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520117
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 109
    Electronic Resource
    Electronic Resource
    The role of the bond midpoint electron density in homonuclear molecular binding (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 247-265 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Electron density theory is first employed to express the potential energy curve of the H2+ molecular ion in terms of bond midpoint properties. For heavy homonuclear diatomics, low-ordr density gradient theory is used, but now for the chemical potential, with a similar conclusion to that for H2+. Homonuclear clusters of alkali atoms are then treated in some detail. Finally the dissociation of doubly charged clusters is considered, by a study of supermolecular treated in some detail. Finally the dissociation of doubly charged clusters is considered, by a study of supermolecular ions (Na20+)2 and (K20+)2, again using a density gradient expansion in low order. The deviation between the barrier for fission and the Coulomb barrier is linear in the bond midpoint density over a substantial range of fragment separation. © 1994 John Wiley & Sons, Inc.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520123
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 110
    Electronic Resource
    Electronic Resource
    On the accuracy of molecular properties by coupled-cluster methods for some difficult examples: Oxygen atom, iron atom, and cyano radical (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 211-225 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Coupled-cluster (CC) methods at the level of CCSD, CCSD+T(CCSD), CCSD(T), CCSDT-1, and CCSDT-3 are applied to calculations of the dipole moment and polarizability of the CN molecule, ionization potentials and electron affinities of the oxygen and iron atoms and CN molecule, and the energy splitting of the 5D and 5F states of the iron atom. Both UHF and ROHF references are applied. Extended basis sets are used in some comparison of CC data to experiment. All calculated atomic and molecular properties are known as challenging problems, suitable for a careful analysis of the performance of sophisticated versions of the CC approach. Attention is paid to energy terms distinguishing CCSD(T) from CCSD+T(CCSD). We exploit results from various iterative and noniterative high-level CC methods in the assessment of error bars in calculations of atomic and molecular properties. © 1994 John Wiley & Sons, Inc.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520121
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 111
    Electronic Resource
    Electronic Resource
    Semiempirical studies of the interaction between metals and π-conjugated polymers: Sodium on diphenylpolyenes and aluminum on poly (p-phenylenevinylene) and derivatives (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 481-500 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We report some of our recent results from theoretical modeling of the interaction between metals and π-conjugated molecules. We apply the semiempirical Austin Model 1 method for the investigation of two fundamentally different systems: sodium interacting with diphenylpolyenes and aluminum interacting with poly (p-phenylenevinylene) and derivatives. In the former case, electronic-structure calculations are also performed using the nonempirical pseudopotential Valence Effective Hamiltonian (VEH) technique. For sodium interacting with diphenylpolyenes, we investigate the geometric and electronic structure modifications that are induced upon charge transfer in a series of diphenylpolyenes with an even number of carbons (from stilbene to α,ω-diphenyltetradecaheptaene, i.e., one to seven double bonds in the polyene part of the molecule). Densities of valence states generated from the VEH calculations are directly compared to experimental ultraviolet photoelectron spectroscopy valence band spectra; these are recorded during successive sodium exposure of the molecular solids. The charge-storage states in the series are discussed in terms of soliton-antisoliton-pairs and polaron-like states induced upon doping (reduction). Introducing aluminum atoms onto poly (p-phenylenevinylene) systems allows us to study the initial stages of interface formation. We find that aluminum atoms preferentially react with the vinylene linkages in both poly (p-phenylenevinylene) and poly (2,5-dimethoxy-p-phenylenevinylene). When carbonyl groups appear on the side of the chains, as in poly (2,5-dialdehyde-p-phenylenevinylene), new reactive sites are induced, leading to structures with stabilities comparable to those in the most stable configurations involving a single vinylene group. In all three systems investigated, the interaction with aluminum induces major modifications of the polymer chains with interruptions of the π-system caused by formation of sp3-like defects. © 1994 John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520844
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 112
    Electronic Resource
    Electronic Resource
    On the interaction of cyanate and thiocyanate anions with Li+ and Mg2+ (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 553-563 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The energy surfaces of Mn+/SCN- and Mn+/OCN- (M = Li+ and Mg2+) ion pairs have been calculated at the Hartree-Fock and MP2 levels of theory. The electrostatic potential and the actual binding energies are compared. Besides linear ion pairs, nonlinear ones are also found and are in some cases the most stable ones. The electrostatic potential and the actual binding to cations are compared. © 1994 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520849
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 113
    Electronic Resource
    Electronic Resource
    First-Principles Monte Carlo simulated annealing study of the structures and properties of hydrogenated lithium clusters (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 541-551 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The minimum-energy structures and bonding properties of the hydrogenated lithium clusters, Li4H2 and Li7H, have been investigated by means of an ab initio Monte Carlo simulated annealing method. The minimum-energy structures of Li4H2 and Li7H are found to resemble those of the triangular planar (D3h) isomer of Li6 and Td isomer of Li8 clusters, respectively. © 1994 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520848
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 114
    Electronic Resource
    Electronic Resource
    Alternating charge densities, peierls distortion, and charge-conjugation symmetry in correlated one-dimensional diatomic systems (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 329-337 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The full-optimized-APSG approach based on the MC SCF technique is developed and applied to study ground-state properties of one-dimensional correlated systems. The effects of electron-electron interactions and bond relaxation are considered for the conjugated diatomic polymer; charge distribution and bond relaxation are calculated for the N = 50 chain within a wide range of site energy and e-e integral modulation involving the case of alternancy symmetry for diatomic systems. With relation to the results obtained, the problem of the neutral-ionic transition in mixed-stack crystals is discussed. © 1994 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520208
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 115
    Electronic Resource
    Electronic Resource
    Disordered grown systems: Generation and fractal analysis. ElectrodepositionPresented at the 1st Congress of the International Society for Theorical Chemical Physics, Girona, Catalonia, Spain, summer 1993. (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 375-394 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The basic concepts of fractal geometry are reviewed and applied to quasi-two-dimensional zinc electrodeposits. Among the different structures developed during zinc electrodeposition, we have identified the open texture (obtained at large zinc sulfate concentration and small applied potential values) as a typical fractal self-similar structure. © 1994 John Wiley & Sons, Inc.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520212
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 116
    Electronic Resource
    Electronic Resource
    Density functional studies on hydrogen-bonded complexes (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 465-478 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Results of density functional calculations will be reported on a variety of hydrogen-bonded complexes, ranging from weak to strong hydrogen bonds. The charged bimolecular NH3—NH4+ complex and the dimers of water and methanol were investigated using a local approximation of the exchange-correlation potential and two different nonlocal potentials with gradient corrections. In the case of the water dimers, the dependence of the results on the extension of the atomic basis set has also been investigated. The equilibrium structures of all complexes have been determined. Dipole moments, hydrogen-bond lengths, and hydrogen-bonding energies, calculated with corrections for the basis-set superposition error using the counterpoise method, have been found to agree well with the corresponding experimental results. © 1994 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520218
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 117
    Electronic Resource
    Electronic Resource
    The character of the correlations in DNA sequences (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 457-463 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Although several authors proposed the existence of long-range correlations in DNA sequences [W. Li and K. Kaneko, Europhys. Lett. 17, 655 (1992); R.F. Voss, Phys. Rev. Lett. 68, 3805 (1992); C.-K. Peng et al., Nature 356, 168 (1992)], we claim that the real character of the correlations remains uncertain. To corroborate long-range correlations, one should prove that the correlation functions decay as an inverse power of the distance between the nucleotides in the DNA sequence. Instead of a direct calculation of the correlation functions, one can calculate either the Fourier transforms of the sequences or the characteristics of “DNA walk.” In our previous work we pointed out that the character of the results depends upon the way the DNA sequences are chosen. When looking for the correlations separately in introns and separately in exons, we found that the resulting correlations are short range. In this work, we discuss the numerical aspects of two computational approaches: the calculation of correlation function and the evaluation of “DNA walk” characteristics. We present the analytic results for the case of exponential correlations. © 1994 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520217
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 118
    Electronic Resource
    Electronic Resource
    Theory of hopping conductivity of proteins (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 491-506 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Quantum chemical calculations for two different kinds of native proteins (pig insulin and hen egg white lysozyme) were done by the extended negative factor counting method in which the matrix elements have been calculated at the ab initio level with the help of a minimal basis and the simulation of the aqueous solution environment. The hopping conductivities were worked out by the formulas of the random walk theory of Lax and co-workers. The electronic density of states of these native proteins confirmed the conclusions obtained previously from aperiodic model peptides chains. The results show that the ac conductivity vs. frequency curve of these native proteins lies in the range of some typical good inorganic amorphous conductors and thus confirm that proteins, if doped, are amorphous conductors. The behavior of the ac conductivities of the proteins in different ranges of frequencies are discussed. © 1994 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520220
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 119
    Electronic Resource
    Electronic Resource
    Thermochemical tests of a kinetic-energy dependent exchange-correlation approximation (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 625-632 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We test an exchange-correlation functional with explicit dependence on kinetic-energy density as well as the density, its gradient, and its Laplacian, on the Gaussian-2 thermochemical data base. With a small degree of exact-exchange mixing, we find average errors with respect to experiment of order 2 kcal/mol, 0.15 eV, and 2 kcal/mol, respectively, for atomization energies, ionization potentials, and proton affinities. © 1994 John Wiley & Sons, Inc.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520855
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 120
    Electronic Resource
    Electronic Resource
    Density-Functional LCAO calculations for solids: Comparison between Hartree-Fock and Kohn-Sham structural properties (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 633-644 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Density-Functional method, with Linear Combination of Atomic Orbitals, has been applied to eight crystals: the lattice equilibrium parameters, and the lattice formation energies have been calculated at the Hartree-Fock level (HF), at the hybrid Hartree-Fock Density-Functional level (DFT/HF), and at the Kohn-Sham Density-Functional level (DFT). The band structures and the electronic charge distributions calculated at the DFT and HF levels are compared. © 1994 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520856
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 121
    Electronic Resource
    Electronic Resource
    A mass formula for the energy of metal clusters (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 767-797 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We obtain an analytic expression for the total energy of a metallic cluster formed by N atoms of valence v and with net charge Q, by solving variationally the extended Thomas-Fermi version of density functional theory within the spherical jellium model. The energy is expressed as an expansion (mass formula) in decreasing powers of the cluster radius RI = rsZ1/3, with Z = vN, and rs, the one electron radius of the bulk, \documentclass{article}\pagestyle{empty}\begin{document}$$ E\left( {r_s ,Z,Q} \right) = \sum\limits_{n = - 2}^3 {a_n \left( {r_s } \right)Z^{n/3} + Q\sum\limits_{n = 0}^2 {W_n \left( {r_s } \right)Z^{ - n/3} + \frac{1}{2}\frac{{Q2}}{{R_I + d\left( {r_s } \right)}},} } $$\end{document} and the coefficients of this mass formula are functions of rs. Contributions of volume (RI3), surface (RI2), curvature (RI), constant (RI0), (1/RI), and (1/RI2) are clearly separated in the formula. The Chemical potential, work function, electron affinity, and ionization potential are easily obtained for neutral and charged clusters of any electronic density in the metallic range. A general estimation of the critical size for stability against electron detachment of negatively charged clusters is also obtained. The stability of highly charged clusters against fragmentation is also studied. © John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520407
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 122
    Electronic Resource
    Electronic Resource
    Investigations of hydrogen-bonded systems: Local density approximation and gradient corrections (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 957-961 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The applicability of the local density approximation (LDA) and of corresponding gradient corrections (for the exchange and correlation energy) for the treatment of the hydrogen bond is investigated. As test systems, we consider the water dimer and the H2O…HX complexes (X = F, Cl, Br): Using an LCAO scheme, their equilibrium geometries and interaction energies are ćalculated and compared with experimental data and with other calculations. We obtain that the LDA gives the geometries in qualitative agreement with other data, whereas the energies are overestimated. The use of the gradient corrections (GC) according to Becke and Perdew leads to a significant improvement of the geometry, and especially of the interaction energies. The calculations indicate further that LDA + GC should also be able to describe weaker intermolecular interactions than the usual hydrogen bond. Finally, a short discussion of the charge distribution and the dipole moments of the H2O…HX complexes is performed. © 1994 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520421
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 123
    Electronic Resource
    Electronic Resource
    Ultrastructure of melanocytes in the dark cell area of human vestibular organs: Functional implications of gap junctions, isolated cilia, and annulate lamellae (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    The @Anatomical Record 240 (1994), S. 481-491 
    Details
    ISSN: 0003-276X
    Keywords: Ultrastructure ; Human inner ear ; Melanocytes ; Melanosomes ; Gap junctions ; Isolated cilia ; Annulate lamellae ; Fusiform banded structures ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine
    Notes: Background: It is known that melanocytes exist in almost all parts of the inner ear, such as the cochlear duct, stria vascularis, Reissner's membrane, modiolus, vestibular organs in the region surrounding the cristae and maculae, semicircular canals, and pars rugosa of the endolymphatic sac. But there have been few studies using human materials, because of the difficulty of obtaining materials. We attempted to investigate the detailed ultrastructure of melanocytes in the vestibular organs of human inner ear.Methods: Eight surgical specimens obtained from patients with vestibular schwannoma were studied by light microscopy and electron microscopy.Results: Melanocytes were found in the subepithelial layer of the dark cell area. Melanocytes had round or spindle-shaped nuclei and clear cytoplasm with brown pigment granules. Besides melanocytes, there were melanophages, fibroblasts, and small blood vessels. Through electron microscopy we found melanocytes with round-shaped melanosomes in various stages of pigmentation, well-developed Golgi apparatus and endoplasmic reticulum in the cytoplasm, and many cytoplasmic processes. Gap junctions were occasionally found between the cytoplasmic processes. And there were pinocytotic vesicles just under the limiting membrane of melanocytes, and intermediate filaments were abundant in the cytoplasm. Isolated cilia of melanocytes, annulate lamellae, and fusiform banded structures in the connective tissue area around melanocytes were found.Conclusions: Melanocytes in human vestibular organs actively synthesize melanosomes. Frequent findings of isoalted cilia and fusiform banded structures and the incidental existence of annulate lamellae may be an indicator of this metabolically activated state of melanocytes. Moreover, monitoring environmental changes by isolated cilia, melanocytes in the human inner ear could act not only as one cell but also as a group to achieve their physiological functions by means of information transmission through gap junctions. © 1994 Wiley-Liss, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ar.1092400406
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 124
    Electronic Resource
    Electronic Resource
    Ultrastructural studies and immunolocalization of enamel proteins in rodent secretory stage ameloblasts processed by various cryofixation methods (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    The @Anatomical Record 238 (1994), S. 425-436 
    Details
    ISSN: 0003-276X
    Keywords: Amelogenesis ; Tooth ; Rat ; Mouse ; Cryofixation ; Freeze-substitution ; Ultrastructure ; Enamel proteins ; Immunocytochemistry ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine
    Notes: Background: Cryofixation rapidly immobilizes cell and tissue components in their native state, thereby resulting in an ultrastructural preservation very close to the living situation. We have applied this approach to examine the morphology of secretory stage ameloblasts and the distribution of enamel proteins in these cells.Methods: Molar and incisor tooth germs from newborn mice and/or rats were quickly dissected and divided into segments. The segments were then rapidly frozen using slam, plunge or pressure freezing, freeze-substituted and embedded in Epon. In addition, incisors from older rats were chemically fixed by vascular perfusion and also dehydrated by freeze-substitution.Results: Well-preserved ameloblasts were obtained with all four tissue processing methods. However, slam freezing often showed mechanical damage to the ameloblasts, particularly at the level of the distal portion of Tomes' processes which appeared severed or distorted. Plunging into liquid nitrogen-cooled liquid propane resulted in comparatively less tissue distortion. High pressure freezing gave a relatively higher yield of well-preserved specimens, although displacement of organelles in ameloblasts was sometimes observed, probably resulting from hydrostatic pressure. Minimal ice crystal and mechanical damage was observed in chemically fixed tooth samples processed by freeze-substitution since such specimens are cryoprotected and their examination is not restricted to a surface layer. With all of the above cryopreparation methods, the ultrastructure of well preserved ameloblasts was, in general, similar to that obtained following conventional chemical fixation, and immunocytochemistry with an anti-amelogenin antibody indicated no profound differences in the distribution of enamel proteins.Conclusions: These results indicate that, despite some limitations, it is possible to adequately cryofix tooth organs while preserving the architecture of ameloblasts and permitting immunolocalization of enamel proteins. Furthermore, they confirm the general morphology of secretory stage ameloblasts as currently derived from conventional chemical tissue processing. © 1994 Wiley-Liss, Inc.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ar.1092380402
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 125
    Electronic Resource
    Electronic Resource
    Changes in proteoglycans of ageing and osteoarthritic human articular cartilage: An electron microscopic study with polyethyleneimine (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    The @Anatomical Record 240 (1994), S. 208-216 
    Details
    ISSN: 0003-276X
    Keywords: Cartilage ; Osteoarthrosis ; Human ; Ultrastructure ; Histochemistry ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine
    Notes: Background: Ageing and osteoarthritic (OA) cartilage show characteristic alterations in chondrocyte morphology and in the composition and content of matrix proteoglycans (PGs). Data concerning matrix components are mostly of biochemical nature. Ultrastructural histochemistry is needed to gain more information about distribution of these altered matrix components.Methods: We used the cationic dye polyethyleneimine (PEI) to visualize at the EM level alterations in the distribution and dimensions of PGs of human healthy young, healthy aged, and OA articular cartilage.Results: Young cartilage contained PEI-positive granules in the superficial layer and big winding PEI-positive structures in the deeper layers. In the healthy aged tissue, PEI-positive granules were observed throughout the matrix and smaller winding structures were present in the deeper layer. In OA cartilage both types of PEI-positive structures were absent in the superficial layer. Deeper in the matrix PEI-positive granules could be demonstrated. Moreover, PEI-positive angular structures were observed in the deeper zones.Conclusions: The differences in PEI-positive structures are a good reflection of the differences in PGs between young, ageing, and OA cartilage as demonstrated in biochemical studies. PEI, used at the EM level, gave more precise information concerning the localized changes in quality, quantity, and location of PGs in articular cartilage during ageing and disease. © 1994 Wiley-Liss, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ar.1092400207
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 126
    Electronic Resource
    Electronic Resource
    Synaptic morphology of substance P terminals on catecholamine neurons in the commissural subnucleus of the nucleus tractus solitarii in the rat (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Microscopy Research and Technique 29 (1994), S. 177-183 
    Details
    ISSN: 1059-910X
    Keywords: Sinus afferent pathway ; SP interneurons ; Double immunocytochemistry ; Ultrastructure ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Natural Sciences in General
    Notes: The ultrastructure of substance P-containing nerve terminals synapsing on catecholamine neurons in the rat commissural subnucleus of the nucleus tractus solitarii (NTScom) was studied using a double immunocytochemical labeling technique. Although there were numerous tyrosine hydroxylase-immunoreactive (TH-I) somata present, substance P immunoreactive (SP-I) cell bodies were only occasionally found in the NTScom. At the light microscopic level, many SP-I terminals were seen closely associated with TH-I dendrites and somata. At the electron microscopic level, SP-I terminals synapsing on TH-I structures were also readily encountered. SP-I terminals contained small, clear, and predominantly spherical vesicles (32 ± 4 nm diameter), as well as large dense-cored vesicles approximately 100 nm in diameter. Postsynaptic TH-I dendritic profiles of various calibers and somata were encountered. These postsynaptic TH-I structures often showed postsynaptic densities. The morphological features of the SP-TH synapses in the present study, that is, the size of synaptic vesicles and the presence of postsynaptic densities, are quite different from those of central carotid sinus afferent synapses reported in our previous study [Chen et al. (1992), J. Neurocytol., 21:137-147]. Therefore, most of the SP terminals of the SP-TH synapses in the NTScom appear not to originate from the carotid sinus afferents. SP-I second-order neurons of the carotid sinus afferent pathway [Chen et al. (1991), J. Auton. Nerv. Syst., 33:97-98] may be one of the possible sources of such terminals. © 1994 Wiley-Liss, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jemt.1070290216
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 127
    Electronic Resource
    Electronic Resource
    Plasticity of innervation of the medulla of axillary lymph nodes in the rat after antigenic stimulation (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    The @Anatomical Record 238 (1994), S. 213-224 
    Details
    ISSN: 0003-276X
    Keywords: Lymph node ; Innervation ; Immunostimulation ; Silver impregnation ; Ultrastructure ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine
    Notes: The purpose of this investigation was to test the hypothesis that activation of the immune system in rats will lead to changes in the density of innervation in lymph nodes. In order to reduce the variability between animals, the rats were reared under sterile conditions and immunostimulation was effected by subcutaneous application of bovine albumin in a region draining to the axillary lymph nodes of both sides. Control animals received an equivalent application of sterile physiological saline. The animals were sacrificed 10 days and 27 days and 4 months after immunostimulation. The nerves in the axillary lymph nodes were quantified by light microscopy in silver impregnated sections and at the ultrastructural level on ultrathin sections. The survival times were chosen so that the first group was in the ascending phase of antibody production, the second group at the peak, and the third group in the declining phase. Both at the light and ultrastructural levels, there were statistically significant differences in the density of innervation of medulla between the groups, with a particularly pronounced increase in the group 4 months after immunostimulation. At the ultrastructural level, there was also an increase in the density of incompletely ensheathed axonal profiles in the parenchyma of the medulla, while the nerves associated with blood vessels were not increased. We conclude that immunostimulation leads to morphological changes in the innervation of the medulla of axillary lymph nodes, that are consistent with the concept of functional activation of the autonomic nervous system through the immune system. © 1994 Wiley-Liss, Inc.
    Additional Material: 20 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ar.1092380208
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 128
    Electronic Resource
    Electronic Resource
    Phagocytic defence mechanism in sea bass (Dicentrarchus labrax L.): An ultrastructural study (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    The @Anatomical Record 240 (1994), S. 589-597 
    Details
    ISSN: 0003-276X
    Keywords: Phagocytosis ; Macrophages ; Ultrastructure ; Teleosts ; Sea bass (Dicentrarchus labrax) ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine
    Notes: Background: The ultrastructure of the phagocytic process in fish has not been established in spite of the significant morphofunctional differences detected in the fish immune system with respect to the basic immunological pattern in vertebrates. We report the ultrastructure of the bacterial phagocytic defence mechanism in sea bass (Dicentrarchus labrax L.).Methods: Head-kidney, blood, and peritoneal exudate leukocytes were challenged with Aeromonas salmonicida and Escherichia coli and processed for transmission electron microscopic study.Results: Macrophages challenged with bacteria showed changes in the cell outline, in the chromatin pattern, and in the ultrastructural features of the cytoplasm as a consequence of an activation process. The phagocytic process consists of the following: (1) Bacteria-macrophage contact. One or more spot contacts between the bacterial wall and the phagocyte membrane are observed. (2) Bacteria engulfment. Slight depressions, membrane invaginations, or cytoplasmic processes are formed at the phagocyte surface. Macrophage processes occasionally surround the bacteria, overlaping and roaming parallel, or a single, long pseudopod encircles a bacterium several times. (3) Endocytic vesicle formation. Macrophages show one or more bacteria inside membrane-bound cytoplasmic vesicles. (4) Phagolysosome formation. Some dense granules (lysosomes) fuse with the endocytic vesicle. (5) Intracelular killing/digestion. Bacteria inside the endocytic vesicles are observed both virtually intact or damaged at different digestion stages.Conclusions: Sea bass macrophages possess the mechanisms necessary to both engulf and kill bacteria. Cellular and subcellular events in the morphology of phagocytosis and lysosomal dissolution of bacteria fit the general pattern described for mammals. © 1994 Wiley-Liss, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ar.1092400416
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 129
    Electronic Resource
    Electronic Resource
    Ultrastructural, histochemical, and morphometric analysis of skeletal muscle in a murine model of type I diabetes (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    The @Anatomical Record 239 (1994), S. 18-34 
    Details
    ISSN: 0003-276X
    Keywords: Diabetic muscle ; Streptozotocin ; Histochemistry ; Morphometric analysis ; Ultrastructure ; Myopathy ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine
    Notes: Background. Since peripheral nerves are damaged in diabetes mellitus, morphological changes occur within the diabetic muscle in response to the diabetic neuropathy. The aim of this study was to examine the extensor digitorum longus (EDL) from a 42-day streptozotocin-induced diabetic Swiss Webster mouse (STZ) and compare the muscle morphology and histochemistry to age-matched, nondiabetic controls.Methods. The EDL was evaluated using electron microscopy in order to investigate the morphological integrity of the myofibers and neuromuscular junctions. Histochemical analysis was completed using the myofibrillar CA + +-ATPase reaction of Doriguzzi et al. (1983. Histochemistry, 79 :289-294) for use in computer-assisted morphometric analysis of fiber size using Bioquant System 4 software.Results. Ultrastructural analysis of the diabetic EDL (N = 5, 225 myofibers/animal) showed a significant number of abnormal myofibers, exhibiting various degrees of degeneration, signs of denervation, and necrosis. The STZ myofibers exhibited excessive lipid accumulations and abnormal mitochondrial arrangements. Histochemical analysis of the STZ EDL revealed a significant shift in fiber type profile (53.6% type 2A and 46.4% type 2B- STZ myofibers; 47.5% type 2A, 52.5% type 2B nondiabetic controls). Morphometric analysis of myofiber size by fiber type (200 myofibers/muscle/fiber type) indicated a significant decrease in myofiber size for both type 2A and type 2B fibers in the STZ diabetic mouse.Conclusion. The degeneration and necrosis of myofibers concomitant with the sever atrophy of both the type 2A and 2B myofibers in the STZ muscle could account for the functional alterations seen in diabetic muscle. © 1994 Wiley-Liss, Inc.
    Additional Material: 14 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ar.1092390104
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 130
    Electronic Resource
    Electronic Resource
    Pulmonary hypoplasia associated with reduced thoracic space in mice with disproportionate micromelia (DMM) (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    The @Anatomical Record 238 (1994), S. 454-462 
    Details
    ISSN: 0003-276X
    Keywords: Respiratory Biology ; Pulmonary hypoplasia ; Lung pathology ; Chondrodystrophy ; Mouse ; Embryo/fetus ; Ultrastructure ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine
    Notes: Background: Fetal mice homozygous for the Disproportionate micromelia (Dmm) gene were studied as a model for pulmonary hypoplasia in chondrodystrophy.Methods: Wet weight, dry weight, and biochemical content were determined in excised whole lungs, terminal sac morphology and presence of multilamellar bodies were determined by electron microscopy, and volume of the thoracic space was estimated from paraffin casts. Lung development of the mutant was further assessed in whole organ culture.Results. Compared with normal littermates, the mutant showed a significant decrease (28%) in lung wet weight without showing altered lung dry weight or tissue content of DNA and protein. The terminal sacs of lungs fixed by intratracheal instillation were significantly smaller than normal. However, the lungs appeared to have undergone maturation on schedule since the surfactant precursors, multilamellar bodies, were observed and normal tissue-levels of phospholipid were detected. The volume of the mutant's thorax was markedly reduced. Finally, the mutant's lungs when removed from the fetus prior to the onset of thoracic dystrophy (day 15) and cultured for three days demonstrated that, without the confining influence of a reduced thoracic space, they are capable of development comparable to normal.Conclusions: These findings support the hypothesis that the Dmm mutant can be further studied as a model for human pulmonary hypoplasia associated with chondrodystrophy, and that the relationship between the reduced thorax and the lung disorder is cause-and-effect. © 1994 Wiley-Liss, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ar.1092380404
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 131
    Electronic Resource
    Electronic Resource
    Ultrastructural differentiation of the first hensen cell in the gerbil cochlea as a distinct cell type (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    The @Anatomical Record 240 (1994), S. 149-156 
    Details
    ISSN: 0003-276X
    Keywords: Cochlea ; Supporting cells ; Morphology ; Ion transport ; Ultrastructure ; Gerbil ; Outer tunnel ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine
    Notes: Background: The mammalian cochlea contains beneath and lateral to outer hair cells, several types of supporting cells. The function of these cells has not been explained beyond providing a structural base.Methods: The supporting cells of gerbil cochlea were examined by electron microscopy with a view to elucidating their biologic activity on the basis of cytologic structure.Results: Ultrastructural examination differentiated the laterally located Hensen cells from their medial neighbor connected to the third Deiters cell. The later cell formed a cover to the outer tunnel between Hensen and Deiters cells, appeared not to reach the basilar membrane, and exhibited a denser cytosol and more mitochondria, compared to Hensen cells. In these respects the cell observed here to cover the outer tunnel, corresponded with the tectal cell described by Henson et al. (1983) in the mustache bat, but not heretofore documented in other animals.Conclusions: This distinctive cell in the gerbil differend in displaying unique villus-like structures which projected from the basomedial surface and are referred to as fimbriae. The fimbriae and interspersed filopodia largely filled outer tunnel space and expanded the cell's basal surface. The amplification of basal plasmalemma by fimbriae and their content of mitochondria testify to a role for the tectal cell in ion resorption and an influence on ion content and volume of outer tunnel fluid. © 1994 Wiley-Liss, Inc.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ar.1092400202
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 132
    Electronic Resource
    Electronic Resource
    Morphological observations of small granule-containing (Chromaffin) cells in the celiac ganglion of the guinea pig, with emphasis on cell contacts (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Microscopy Research and Technique 29 (1994), S. 169-176 
    Details
    ISSN: 1059-910X
    Keywords: Celiac ganglion ; Chromaffin cells ; Autonomic nervous system ; Ultrastructure ; Guinea pig ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Natural Sciences in General
    Notes: Utilizing electron microscopic observation, several contacts between small, granule-containing cells (SGC) and postganglionic neurons (PGN) in the celiac ganglion of the guinea pig have been observed. A SGC in very close association with a PGN was seen to receive a distinct synaptic contact that contained many vesicles with dense cores. This contact was morphologically unlike cholinergic synapses previously reported on chromaffin cells. Because the SGC and PGN were clearly separated by a thin rim of satellite cell cytoplasm mutual to both cells, it is not known how or if the SGC would possibly exert a synaptic or paracrine effect on the PGN. Also, intraganglion SGC existed as large well-vascularized islands within the celiac ganglion. These intraganlion clusters sometimes contained more than 50 cells and perhaps could be considered to function as localized neuroendocrine components within the ganglion by secreting granule products into the nearby blood vessels for local or distant effects, although this certainly is not known. This work reports a unique synaptic ending upon a single-occurring SGC, which, in turn, closely approximates a ganglion neuron in a soma-somatic relationship. In addition, a very close association (but no actual contact) was observed between granule-containing processes, presumably emanating from the intraganglion clusters, and PGN. Whatever the function of ganglionic SGC may be, the exact relationship between SGC and PGN presumably would be of great interest and potential importance. © 1994 Wiley-Liss, Inc.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jemt.1070290215
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 133
    Electronic Resource
    Electronic Resource
    Spermophagy in semen in the red wolf, Canis rufus (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Molecular Reproduction and Development 37 (1994), S. 457-461 
    Details
    ISSN: 1040-452X
    Keywords: Canine sperm ; Pyospermia ; Ultrastructure ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: The red wolf (Canis rufus) is an endangered species with 194 individuals remaining in the wild and in various captive facilities. Breeding efforts at the Graham, WA site (Point Defiance Zoo and Aquarium) have involved artificial insemination with fresh or frozen semen in an effort to increase population and maximize the genetic potential of the stock. Electron microscopic observations were made in semen specimens obtained by electroejaculation from mature males prior to their use in an effort to determine semen parameters that might be useful in guiding breeding procedures. Sperm samples were either fixed immediately or treated with capacitating media and fixed after 4 to 7 hr of incubation. Many of the specimens examined were pyospermic (white cell in semen) and showed evidence of spermophagy, primarily by neutrophils. Of the six animals surveyed, only one showed little evidence of spermophagy, and three had extensive pyospermia and spermophagy but this finding was not correlated with fertility. Samples fixed immediately as well as those incubated for several hours showed evidence of spermophagy, indicating that the phagocytosis was not the result of culture. Gene pool restriction and/or captive stress may be contributing factors of reduced semen quality. © 1994 Wiley-Liss, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrd.1080370413
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 134
    Electronic Resource
    Electronic Resource
    Surface alterations of the bovine oocyte and its investments during and after maturation and fertilization in vitro (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Molecular Reproduction and Development 38 (1994), S. 421-430 
    Details
    ISSN: 1040-452X
    Keywords: Cumulus ; Oocyte ; Zona pellucida ; SEM ; Ultrastructure ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: Surface characteristics of the bovine oocyte and its investments before, during, and after maturation, and fertilization in vitro were evaluated by scanning electron microscopy (SEM). Oocyte diameters were also measured during SEM analysis of the oocyte. The cumulus cells manifested a compact structure with minimal intercellular spaces among them in the immature oocytes. These became fully expanded with increased intercellular spaces after maturation in vitro, but contracted again after fertilization. The zona pellucida (ZP) showed a fibrous, open mesh-like structure in the maturing and matured oocytes. The size and number of meshes on the ZP decreased dramatically after fertilization. The vitelline surface of immature oocytes was characterized by distribution of tongue-shaped protrusions (TSPs) varying in density. After 10 and 22 hr of maturation incubation, oocyte surface microvilli (MV) increased to become the predominant surface structure, and TSPs decreased substantially. The vitelline surface of fertilized oocytes (at 6 and 20 hr) was similar to that of the matured oocytes, but unfertilized oocytes had less dense MV than did fertilized oocytes (at 20 hr). The diameter of the oocytes decreased from 99 to 80 μm during maturation and increased to 106 μm after insemination (P 〈 0.05). Membrane maturation was characterized by surface changes from a TSP-predominant pattern to a MV-predominant pattern. Thus, the bovine oocyte maturation process was found to involve the expansion of cumulus cells and the maturation of the ZP, which changes dramatically upon fertilization. Also, volumetric changes occurred in ooplasm processed for SEM following oocyte maturation and insemination. © 1994 Wiley-Liss, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrd.1080380410
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 135
    Electronic Resource
    Electronic Resource
    Morphological characteristics of boar efferent ductules and epididymal duct (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Microscopy Research and Technique 29 (1994), S. 411-431 
    Details
    ISSN: 1059-910X
    Keywords: Corrosion casts ; LM ; SEM ; TEM ; Microvasculature ; Ultrastructure ; Absorption ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Natural Sciences in General
    Notes: The aim of the present study was to provide a comprehensive morphological analysis of the porcine epididymis in view of the specific functions being performed in different regions of this organ. Blood supply and microvasculature of efferent ductules and epididymal duct were investigated by means of corrosion casts which were analysed macroscopically and by scanning electron microscopy. This revealed blood supply to the testis and epididymis to be closely related. The capillary pattern was typical for the efferent ductules, the caput, corpus, and distal cauda epididymidis, respectively. Corrosion casts were also used to visualize the course of the efferent ductules themselves. Tissue samples from different regions of the efferent ductules and epididymal duct were examined by light microscopy and both scanning and transmission electron microscopy, with special attention being payed to transitional areas. Morphological criteria allowed the distinction of three segments within the efferent ductules and of the initial segment, proximal caput, distal caput, corpus, proximal cauda, and distal cauda regions of the epididymal duct. Components of the endocytic apparatus of efferent ductule principal cells were identified by ferritin uptake. Ultrastructural evidence of absorption in the epididymal duct was particularly prominent in proximal and distal caput. Extensive cisternae of rough endoplasmic reticulum and a well-developed Golgi apparatus were indicative of active protein synthesis and secretion especially in the distal caput and corpus regions. However, assignment of various organelles in principal cells of the epididymal duct to either absorptive or secretory pathways still remains tentative. © 1994 Wiley-Liss, Inc.
    Additional Material: 53 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jemt.1070290603
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 136
    Electronic Resource
    Electronic Resource
    Ultrastructural changes during meiotic maturation in mammalian oocytes: Unique aspects of the human oocyte (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Microscopy Research and Technique 27 (1994), S. 145-164 
    Details
    ISSN: 1059-910X
    Keywords: Human ; Mouse ; Oocytes ; Maturation ; Ultrastructure ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Natural Sciences in General
    Notes: This paper reviews the process of peri-ovulatory oocyte maturation and the ultrastructural organization of the human egg and compares it with that of the mouse. The main thrust of the paper is on the human, since there are several reviews on the mouse. Both preovulatory and postovulatory events at fertilization, as well as some of the aberrant features of maturation are covered. Some changes induced by oocyte culture and cooling in the human are also included. The report attempts to focus on unique features of the human oocyte and shows a variety of ultrastructural differences between human and murine oocytes, which may well reflect differences in their physiology and biochemistry. Based on these differences and further observations on the process of fertilization of both species, particularly with respect to the inheritance of paternal centrioles, it is concluded that the mouse may not be a suitable modle for the development and refinement of current procedures in human assisted reproductive technology. © 1994 Wiley-Liss, Inc.
    Additional Material: 27 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jemt.1070270208
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 137
    Electronic Resource
    Electronic Resource
    Comparison of NDDO and quasi-ab initio approaches to compute semiempirical molecular electrostatic potentials (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 12-22 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The suitability of the two most widely used strategies to compute semiempirical MEPs is examined. For this purpose, MEP minima, electrostatic charges, and dipoles for a large number of molecules were computed at the AM1, MNDO, and PM3 levels using both the NDDO strategy developed by Ferenczy, Reynolds, and Richards and our own quasi-ab initio method. Results demonstrate that the quasi-ab initio is preferred over the NDDO method for the computation of MEP minima. It is also found that the best set of semiempirical charges and dipoles are obtained using either the AM1 NDDO or the MNDO quasi-ab initio methods. In these two cases, the quality of the results is fully comparable with 6-31G* values. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150103
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 138
    Electronic Resource
    Electronic Resource
    Newton-Raphson optimization of the explicitly correlated Gaussian functions for calculations of the ground state of the helium atom (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 54-60 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Explicitly correlated Gaussian functions have been used in variational calculations on the ground state of the helium atom. The major problem of this application, as well as in other applications of the explicitly correlated Gaussian functions to compute electronic energies of atoms and molecules, is the optimization of the nonlinear parameters involved in the variational wave function. An effective Newton-Raphson optimization procedure is proposed based on analytic first and second derivatives of the variational functional with respect to the Gaussian exponents. The algorithm of the method and its computational implementation is described. The application of the method to the helium atom shows that the Newton-Raphson procedure leads to a good convergence of the optimization process. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150107
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 139
    Electronic Resource
    Electronic Resource
    General parameterization of a reaction field theory combined with the boundary element method (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 90-104 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We described various technical aspects in applying reaction field theories using continuum models to practical problems. It was investigated how solvent-dependent properties of solute molecules are influenced by the following factors: difference in quantum-chemical description of solute-solvent (continuum dielectric) interaction, difference in values of empirically determinable parameters such as atomic radii to define a size of a cavity created in a dielectric to accommodate a solute, and difference in the sophistication level of molecular orbital calculation, including electron correlation and different parameter sets (MNDO, AM1, and PM3). Through these investigations, the better parameter sets were found to evaluate accurately physicochemically important parameters such as hydration enthalpy. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150111
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 140
    Electronic Resource
    Electronic Resource
    Conformation and reactivity of α-oxo-ketenes: Ab initio and semiempirical (AM1, PM3) calculations (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 132-143 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Ab initio MP2/6-31G*//MP2/6-31G* and semiempirical AM1 and PM3 calculations on a series of differently substituted α-oxo-ketenes are used to investigate E/Z-isomerism and rotational barriers in these molecules. Sterically crowded derivatives are found to exist solely as s-E conformers. The unusual stability of these derivatives thus can be attributed to their inability to adopt the s-Z conformation required for the normal α-oxo-ketene reactions. With respect to structures and energies, the PM3 method (especially in the case of highly crowded molecules) is found to be less reliable than AM1. Ab initio HF/3-21G and PM3 vibrational frequencies appear to be of sufficient accuracy for a distinction between s-Z and s-E conformers. In this respect, the AM1 method appears less reliable. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150203
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 141
    Electronic Resource
    Electronic Resource
    Atomic charges derived from a fast and accurate method for electrostatic potentials based on modified AM1 calculations (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 200-207 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Atomic charges derived from a recently described approach to the very rapid computation of AM1 electrostatic potentials (ESP) accurately parallel, but are ca. 20% smaller than, the corresponding HF/6-31G* values. The dipole moments computed from the AM1 charges are virtually identical to those derived directly from the wave function and in rather better agreement with the experimental values than those computed using the HF/6-31G* charges. Unlike other approaches to the semiempirical calculation of ESP-derived charges, the present method also yields near HF/6-31G* quality potentials close to the molecular periphery. For medium-sized organic molecules (40-100 basis functions), the method is approximately two orders of magnitude faster than those involving prior deorthogonalization of AM1 wave function and explicit computation of the full ESP integral matrix. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150210
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 142
    Electronic Resource
    Electronic Resource
    A ring-bracing approach to computer-assisted ligand design (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 233-240 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Rigid inhibitors suffer a smaller loss of conformational entropy when they bind to a macromolecular receptor than their acyclic counterparts. They can also be useful for elucidating pharmacophores due to their reduced conformational space and may be more amenable to synthesis. Computational approaches to rational drug design should therefore take these factors into consideration when suggesting possible compounds. We describe how an acyclic chain which links two parts of a receptor site can be ‘braced’ using ring templates. The acyclic chains may be produced from a number of sources, including lattices or the structures of known inhibitors. The resulting structures contain a rich variety of isolated and fused ring systems, which provide many useful molecular skeletons for subsequent inhibitor design. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150213
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 143
    Electronic Resource
    Electronic Resource
    Force field calculations (MM3) on glyoxal, quinones, and related compounds (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 251-268 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A general force field type of calculation has been devised in connection with MM3 to treat 1,2- and 1,4-diketones, both when they are not conjugated (as in derivatives of glyoxal) and when they are conjugated (as in derivatives of ortho- and para-benzoquinone). The molecular structures, moments of inertia, dipole moments, and vibrational spectra have been examined for about 15 compounds, some in several conformations. Ab initio calculations (6-31G*) have been used to determine quantities that have not been previously defined by experiment. In general, the force field permits the calculation of the structures with high accuracy, and the spectroscopic and conformational energy data with fair accuracy. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150302
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 144
    Electronic Resource
    Electronic Resource
    A comparative study of effective core potential and full-electron calculations in Mo compounds. I. An analysis of topological properties of bond charge distribution (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 313-321 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Effective core potential (ECP) and full-electron (FE) calculations for MoS4-2, MoO4-2, and MoOCl4 compounds were analyzed. Geometry parameters, binding energies, charge distributions, and topological properties of the electronic density were studied for Mo—L bonds (L = S, O, Cl). Results clearly indicate that those approaches that include valence plus 4s and 4p electrons (ECP2 methods) are able to reproduce the topological properties of Mo—L bonds, charge distributions, and geometries with respect to those obtained by FE methods. ECP methods that consider only the 4d and 5s valence electrons (ECP1) fail in the calculation of molecular properties. The use of 5p functions in ECP1 approaches produces a negative Mulliken charge on Mo. Bader's charges give more consistent results than Mulliken's ones. A new parameter for measuring the degree of ionicity is proposed. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150306
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 145
    Electronic Resource
    Electronic Resource
    Ab initio study of low-lying electronic states of the PF2 radical (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 346-350 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The equilibrium geometries, excitation energies, force constants, and vibrational frequencies of the low-lying electronic states X2B1, 2A1, 2B2, and 2A2 of the PF2 radical have been calculated at the MRSDCI level with a double zeta plus polarization basis set. Our calculated geometry, force constants, and vibrational frequencies for the X2B1 state are in good agreement with experimental data. The electronic transition moments, oscillator strengths for the 2A1 → X2B1 and 2A2 → X2B1 transitions, and radiative lifetimes for the 2A1 and 2A2 states are calculated based on the MRSDCI wave functions. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150309
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 146
    Electronic Resource
    Electronic Resource
    Free energy perturbation calculations on parallel computers: Demonstrations of scalable linear speedup (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 351-373 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A coarse-grain parallel implementation of the free energy perturbation (FEP) module of the AMBER molecular dynamics program is described and then demonstrated using five different molecular systems. The difference in the free energy of (aqueous) solvation is calculated for two monovalent cations ΔΔGaq(Li+ Δ Cs+), and for the zero-sum ethane-to-ethane′ perturbation ΔΔGaq(CH3—methyl—X → X—methyl—CH3), where X is a ghost methyl. The difference in binding free energy for a docked HIV-1 protease inhibitor into its ethylene mimetic is examined by mutating its fifth peptide bond, ΔG(CO—NH → CH=CH). A potassium ion (K+) is driven outward from the center of mass of ionophore salinomycin (SAL-) in a potential of mean force calculation ΔGMeOH(SAL- · K+) carried out in methanol solvent. Parallel speedup obtained is linearly proportional to the number of parallel processors applied. Finally, the difference in free energy of solvation of phenol versus benzene, ΔΔGoct(phenol → benzene), is determined in water-saturated octanol and then expressed in terms of relative partition coefficients, Δ log(Po/w). Because no interprocessor communication is required, this approach is scalable and applicable in general for any parallel architecture or network of machines. FEP calculations run on the nCUBE/2 using 50 or 100 parallel processors were completed in clock times equivalent to or twice as fast as a Cray Y-MP. The difficulty of ensuring adequate system equilibrium when agradual configurational reorientation follows the mutation of the Hamiltonian is discussed and analyzed. The results of a successful protocol for overcoming this equilibration problem are presented. The types of molecular perturbations for which this method is expected to perform most efficiently are described. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150310
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 147
    Electronic Resource
    Electronic Resource
    Transferable semiempirical quadratic force fields: The case of polythiophene and shorter oligomers (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 405-423 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The vibrational spectra of oligomers of thiophene are treated theoretically with the main purpose of deriving information for the interpretation of the infrared and Raman spectra of the polymer and isotopic derivatives. We report the results of a series of semiempirical MNDO calculations on the structure and vibrational properties of oligothiophenes, and we compare the calculated MNDO Pulay scaled force field of the monomer with an empirical harmonic force field that we have obtained by least squares refinement on nine isotopic derivatives. The scaling factors obtained were transferred from thiophene for the computation of the vibrational spectrum and the phonon dispersion curves of the polymer. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150405
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 148
    Electronic Resource
    Electronic Resource
    Announcements (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 475-475 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150411
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 149
    Electronic Resource
    Electronic Resource
    On the analytical calculation of van der Waals surfaces and volumes: Some numerical aspects (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 507-523 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A fast computer algorithm is presented for complete analytical calculation of van der Waals surfaces and volumes. Connolly's analytical algorithms, computing second- and third-order atomic spheres overlaps, are shown to give insufficient numerical approximations of the exact van der Waals surfaces and volumes. The presented algorithm computes overlaps of any order. Practical situations frequently involve six-order overlaps. Analytical computed surfaces and volumes of 63 chemicals are compared with Monte Carlo measured values. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150504
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 150
    Electronic Resource
    Electronic Resource
    ICM - A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 488-506 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: An efficient methodology, further referred to as ICM, for versatile modeling operations and global energy optimization on arbitrarily fixed multimolecular systems is described. It is aimed at protein structure prediction, homology modeling, molecular docking, nuclear magnetic resonance (NMR) structure determination, and protein design. The method uses and further develops a previously introduced approach to model biomolecular structures in which bond lengths, bond angles, and torsion angles are considered as independent variables, any subset of them being fixed. Here we simplify and generalize the basic description of the system, introduce the variable dihedral phase angle, and allow arbitrary connections of the molecules and conventional definition of the torsion angles. Algorithms for calculation of energy derivatives with respect to internal variables in the topological tree of the system and for rapid evaluation of accessible surface are presented. Multidimensional variable restraints are proposed to represent the statistical information about the torsion angle distributions in proteins. To incorporate complex energy terms as solvation energy and electrostatics into a structure prediction procedure, a “double-energy” Monte Carlo minimization procedure in which these terms are omitted during the minimization stage of the random step and included for the comparison with the previous conformation in a Markov chain is proposed and justified. The ICM method is applied successfully to a molecular docking problem. The procedure finds the correct parallel arrangement of two rigid helixes from a leucine zipper domain as the lowest-energy conformation (0.5 Å root mean square, rms, deviation from the native structure) starting from completely random configuration. Structures with antiparallel helixes or helixes staggered by one helix turn had energies higher by about 7 or 9 kcal/mol, respectively. Soft docking was also attempted. A docking procedure allowing side-chain flexibility also converged to the parallel configuration starting from the helixes optimized individually. To justdy an internal coordinate approach to the structure prediction as opposed to a Cartesian one, energy hypersurfaces around the native structure of the squash seeds trypsin inhibitor were studied. Torsion angle minimization from the optimal conformation randomly distorted up to the rms deviation of 2.2 Å or angular rms deviation of l0° restored the native conformation in most cases. In contrast, Cartesian coordinate minimization did not reach the minimum from deviations as small as 0.3 Å or 2°. We conclude that the most promising detailed approach to the protein-folding problem would consist of some coarse global sampling strategy combined with the local energy minimization in the torsion coordinate space. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150503
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 151
    Electronic Resource
    Electronic Resource
    Masthead (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994) 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150601
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 152
    Electronic Resource
    Electronic Resource
    Direct search methods for the molecular conformation problem (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 627-632 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: An important area of research in computational biochemistry is the design of molecules for specific applications. The design of these molecules, which depends on the accurate determination of their three-dimensional structure, can be formulated as a global optimization problem. In this article, we present results from the application of a new conformation searching method based on direct search methods. We compare these results to some earlier results using genetic algorithms and simulated annealing. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150606
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 153
    Electronic Resource
    Electronic Resource
    Triazene proton affinities: A comparison between density functional, Hartree-Fock, and post-Hartree-Fock methods (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 875-892 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The consistency of three density functional computational implementations (DMol, DGauss, and deMon) are compared with high-level Hartree-Fock and Møller-Plesset (MP) calculations for triazene (HN=NNH2) and formyl triazene (HN=NNHCOH). Proton affinities on all electronegative sites are investigated as well as the geometries of the neutral and protonated species. Density functional calculations employing the nonlocal gradient corrections show agreement with MP calculations for both proton affinities and geometries of neutral and protonated triazenes. Local spin density approximation DMol calculations using numerical basis sets must employ an extended basis to agree with other density functional codes using analytic Gaussian basis sets. The lowest energy conformation of triazene was found to be nonplanar; however, the degree of nonplanarity, as well as some bond lengths, is dependent on the basis set, electron correlation treatment, and methods used for the calculation. © 1994 by John Wiley & Sons, Inc.This article is a U.S. Government work and, as such, is in the public domain in the United States of America.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150809
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 154
    Electronic Resource
    Electronic Resource
    Cluster analysis of molecular conformations (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 899-916 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We describe a method for locating clusters of geometrically similar conformers in ensembles of chemical conformations. We first calculate the pairwise interconformational distance matrix in either torsional or Cartesian space and then use an agglomerative, single-link clustering method to define a hierarchy of clusterings in the same space. Especially good clusterings are distinguished by high values of the separation ratio: the ratio of the shortest intercluster distance to the characteristic threshold distance defining the clustering. We also discuss other statistics. The method has been embodied in a program called XCluster, which can display the distance matrix, the hierarchy of clusterings, and the clustering statistics in a variety of formats. XCluster can also write out the clustered conformations for subsequent or simultaneous viewing with a molecular visualization program. We demonstrate the sorts of insight that this approach affords with examples obtained from conformational search and molecular dynamics procedures. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150811
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 155
    Electronic Resource
    Electronic Resource
    D-CICADA: A software for conformational PES elucidation on network of workstationsThis work is dedicated to Professor M. Kratochvíl on the occasion of his seventieth birthday. (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 937-946 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The methodology of conformational potential energy (hyper)surface (PES) elucidation is the subject of this article. The decomposition of the recently developed software CICADA and its implementation in the distributed environment using PVM (parallel virtual machine) is presented. CICADA has been chosen for the parallelization because of its ability to elucidate systematically the low-energy areas of PES in polynomial time. This makes the method applicable on larger systems which are beyond the scope of the grid search. To show the level of parallelization, conformational PES of two molecules, cyclohexane and terminally blocked alanine, have been studied by the distributed version, D-CICADA, and results have been compared to those of the sequential version. D-CICADA was tested on several virtual machines composed of DEC and Sun workstations. The timing shows good efficiency for both the decomposition of the original algorithm and the PVM environment. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150904
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 156
    Electronic Resource
    Electronic Resource
    Long-time overdamped Langevin dynamics of molecular chains (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 997-1012 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We present a novel algorithm of constrained, overdamped dynamics to study the long-time properties of peptides, proteins, and related molecules. The constraints are applied to an all-atom model of the molecule by projecting out all components of the nonbonding interactions which tend to alter fixed bond lengths and angles. Because the overdamped dynamical equations are first order in time, the constraints are satisfied by inversion of a banded matrix at each timestep, which is computationally efficient. Thermal effects are included through a Langevin noise term in the equation of motion. Because high-frequency components of the motion have been eliminated, the timestep of the algorithm is determined by the nonbonding forces, which are two to three orders of magnitude weaker than the bonding forces. Using polyalanine as a test example, we demonstrate that trajectories simulating a microsecond of motion can be run about 103 times faster than an equivalent molecular dynamics simulation. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150908
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 157
    Electronic Resource
    Electronic Resource
    Decomposition analyses of the intermolecular interaction energies in two π—π stacking complexes: Quinhydrone and N,N,N′, N′-tetramethyl-P-diaminobenzene-chloranil complex (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 1013-1018 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Although there is a similarity in the orbital interaction scheme between quinhydrone and N,N,N′,N′-tetramethyl-p-diaminobenzene-chloranil complex, the stacking conformations are different from each other. The former prefers the half-stacked conformation, whereas the latter prefers the completely stacked conformation. We have done ab initio molecular orbital calculations and decomposition analyses of the intermolecular interaction energies to clarify the origin of the different stacking conformations. It was concluded that the main origin is the difference in the steric part of the interaction energies. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150909
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 158
    Electronic Resource
    Electronic Resource
    A force field for monosaccharides and (1 → 4) linked polysaccharides (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 1019-1040 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A force field for monosaccharides that can be extended to (1 → 4) linked polysaccharides has been developed for the AMBER potential function. The resulting force field is consistent with the existing AMBER force field for proteins and nucleic acids. Modifications to the standard AMBER OH force constant and to the Lennard-Jones parameters were made. Furthermore, a 10-12 nonbonded term was included between the hydroxyl hydrogen of the saccharide and the water oxygen (TIP3P, SPC/E, etc.) to reproduce better the water-saccharide intermolecular distances. STO-3G electrostatic potential (ESP) charges were used to represent the electrostatic interactions between the saccharide and its surrounding environment. To obtain charges for polysaccharides, a scheme was developed to piece together saccharide residues through 1 → 4 connections while still retaining a net neutral charge on the molecule as a whole. Free energy perturbation (FEP) simulations of D-glucose and D-mannose in water were performed to test the resulting force field. The FEP simulations demonstrate that AMBER overestimates intramolecular interaction energies, suggesting that further improvements are needed in this part of the force field. To test further the reliability of the parameters, a molecular dynamics (MD) simulation of α-D-glucose in water was also performed. The MD simulation was able to produce structural and conformational results that are in accord with experimental evidence and previous theoretical results. Finally, a relaxed conformational map of β-maltose was assembled and it was found that the present force field is consistent with available theoretical and experimental results. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150910
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 159
    Electronic Resource
    Electronic Resource
    A rapidly convergent simulation method: Mixed Monte Carlo/stochastic dynamics (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 1302-1310 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Although Monte Carlo and molecular dynamics are the primary methods used for free energy simulations of molecular systems, their application to molecules that have multiple conformations separated by energy barriers of ≥ 3 kcal/mol is problematic because of slow rates of convergence. In this article we introduce a hybrid simulation method termed MC-SD which mixes Monte Carlo (MC) and stochastic dynamics (SD). This new method generates a canonical ensemble via alternating MC and SD steps and combines the local exploration strengths of dynamics with the barrier-crossing ability of large-step Monte Carlo. Using calculations on double-well potentials and long simulations (108 steps of MC and 1 μs of SD) of the simple, conformationally flexible molecule n-pentane, we find that MC-SD simulations converage faster than either MC or SD alone and generate ensembles which are equivalent to those created by classical MC or SD. Using pure SD at 300 K, the conformational populations of n-pentane are shown to be poorly converged even after a full microsecond of simulation. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540151111
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 160
    Electronic Resource
    Electronic Resource
    Molecular mechanics calculations (MM2 and MM3) on enamines and aniline derivatives (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 1321-1330 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The MM2 and MM3 force fields have been extended to cover this class of compounds. Structures, vibrational spectra, and other data for 13 compounds were examined and can be reproduced satisfactorily by MM3. Except for the spectra, the other data can be reproduced somewhat less well by MM2. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 14 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540151202
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 161
    Electronic Resource
    Electronic Resource
    A variational biorthogonal valence bond method (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 1357-1364 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The details of a simple and efficient scheme for performing variational biorthogonal valence bond calculations are presented. A variational bound on the energy functional is obtained through the use of a complete configuration expansion in a well-chosen subset of orbitals. The resultant wave functions are clearly dominated by the covalent (spin-coupled) structures, with a negligible contribution from ionic structures. The orbitals obtained compare favorably with overlap enhanced atomic orbitals obtained by other valence bond approaches. The method is illustrated by calculations on water and dioxygen difluoride. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540151205
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 162
    Electronic Resource
    Electronic Resource
    Stability of two-dimensional crystalline aggregates of a protein studied by molecular dynamics (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 1278-1290 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Two-dimensional protein (ferritin) aggregates with a square lattice symmetry, which were formed within a thin liquid layer on a mercury surface, were studied by molecular dynamics (MD) simulation. For the simulation, the ferritin molecule was modeled by an assembly of 49 spheres, and the intermolecular interactions were given by simple formulae. During the simulation, molecules were confined within a layer, which corresponds to the thin liquid layer. An annealing MD simulation was done starting from a random molecular configuration within the layer, and aggregates with the square lattice symmetry were also obtained. To study the stability of aggregates, dissociation processes of the aggregates were analyzed using MD simulations at room temperature. Interactions between the nearest-neighbor molecules were regarded as bonds. Mean bond energies and correlation coefficients between the bond energies were calculated from the MD trajectories. A decay profile according to the dissociation was obtained, yielding a dissociation rate constant. Buried bonds were stronger than peripheral bonds. The larger the aggregate size, the stronger the bond for each of the buried and peripheral bonds. A simple theoretical account, which is applicable to a general bonded network, was introduced to analyze the dynamics of the aggregates. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540151109
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 163
    Electronic Resource
    Electronic Resource
    Linear dependency in the refinement of force constants with the Jacobian method (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 1291-1301 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The Jacobian method in the refinement of force constants is studied. Theoretical and experimental frequencies and other observables, νs, are matched by minimizing ΣsWs(νsexp - νsth)2, where s = 1, 2, 3,…, proceeds over all normal modes and isotopes, and Ws are weighting factors. Modification of the theoretical frequencies is accomplished with the Jacobian matrix, J, with elements Jsi = ∂νs/∂ki involving each force constant or associated parameter, ki, i = 1, 2, 3,…, by Δν = JΔk. The parameters are adjusted directly with Δk = (JTWJ)-1(JW) Δν, where W is a diagonal matrix which weights the frequencies. The linear dependence problem must be addressed prior to inversion of JTWJ. The approach entails diagonalization of JT WJ, analysis of the components of the eigenvectors associated with zero and small eigenvalues, identification of the linearly dependent parameters, successive elimination of selective parameters, and a repeat of this procedure until linear dependency is removed. The Jacobian matrices are obtained by differencing the frequencies when the parameters are varied and by numerical and analytical evaluation of the derivative of the potential. The unitary transformation, U, used to calculate J = UT (∂F/∂k)U or J = UT (ΔF/Δk)U, is obtained from the diagonalization of the Hessian, Fmn = ∂2ν/∂pm∂qn, where p, q = x, y, z are the Cartesian coordinates for atoms m, n = 1, 2, 3,…, at the initial value of ki, i = 1, 2, 3,⃜ The accuracy of and the ability to evaluate the Jacobian matrix by these methods are discussed. Applications to CH4, H2CO, C2H4, and C2H6 are presented. Linearly dependent and ill-conditioned parameters are identified and removed. The procedure is general for any observable quantity. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540151110
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 164
    Electronic Resource
    Electronic Resource
    Algorithms for clustering molecular dynamics configurations (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 1331-1340 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Two traditional clustering algorithms are applied to configurations from a long molecular dynamics trajectory and compared using two sets of test data. First, a subset of atoms was chosen to present conformations which naturally fall into a number of clusters. Second, a subset of atoms was selected to span a relatively continuous region of conformational space rather than form discrete conformational classes. Of the two algorithms used, the single linkage method is inappropriate for this kind of data. The divisive hierarchical method, based on minimizing the difference between cluster centroids and extrema, is successful but also prone to imposing clustering hierarchy where none can be justified. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540151203
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 165
    Electronic Resource
    Electronic Resource
    Application of a high-performance, special-purpose computer, GRAPE-2A, to molecular dynamics (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 1372-1376 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The special-purpose computer GRAPE-2A accelerates the calculation of pairwise interactions in many-body systems. This computer is a back-end processor connected to a host computer through a Versa Module Europe (VME) bus. GRAPE-2A receives coordinates and other physical data for particles from the host and then calculates the pairwise interactions. The host then integrates an equation of motion by using these interactions. We did molecular dynamics simulations for two systems of liquid water: System 1 (1000 molecules), and System 2 (1728 molecules). The time spent for one step of molecular dynamics was 3.9 s (System l), and 10.2 s (System 2). The larger the molecular system, the higher the performance. The speed of GRAPE-2A did not depend on the formula describing the pairwise interaction. The cost performance was about 20 times better than that of the fastest workstations available today, and GRAPE-2A cost only $22,000. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540151207
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 166
    Electronic Resource
    Electronic Resource
    Hydrating peptides using a sprouting technique (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 23-27 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A scheme for generating water coordinates, whose proton orientations are random, and simultaneously generating side chain coordinates of peptides, preparatory to studying solvation of peptides using molecular dynamics schemes is presented in an X-PLOR context. Examples from the Integrin and Tropomyosin systems are used to illustrate the procedure. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150104
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 167
    Electronic Resource
    Electronic Resource
    Simulations of the solution structure of HIV-1 protease in the presence and absence of bound zinc (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 61-71 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Zinc ions have been shown to inhibit human immunodeficiency virus type 1 (HIV-1) protease in vitro at neutral pH [Zhang et al. Biochemistry, 36, 8717 (1991)]. Kinetic data from this study support a reversible binding mechanism of zinc in the active site. Preliminary calculations of the ion-protein potential energy based on the geometry of the crystallographic structure [Wlodawer et al. Science, 245, 616 (1989)] are consistent with this proposed mechanism. To examine the structure of HIV-1 protease with zinc bound in the active site, molecular dynamics simulations in the presence and absence of zinc at this site have been carried out to 200 ps. These simulations suggest zinc remains stably bound to the catalytic aspartate residues without disruption of the dimer or significant alteration of the active site structure. These data are consistent with those observed by Zhang et al. (1991), and together give strong evidence that this is the binding site that leads to inactivation. A proposed model of zinc binding at the active site based on quantum mechanical calculations indicates Zn+2 coordination is monodentate with each catalytic aspartate, leaving at least two ligand positions potentially free (occupied by water molecules in the calculations). © 1994 by John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150108
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 168
    Electronic Resource
    Electronic Resource
    Masthead (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994) 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150201
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 169
    Electronic Resource
    Electronic Resource
    Parallel algorithm for calculating ro-vibrational states of diatomic molecules (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 144-148 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: In this article, we develop and implement an algorithm for calculating the rovbrational states of diatomic molecules optimized for multiple instructions multiple data computers of distributed memory. The method is based upon the p-version of the finite element method and has been implemented on an INTEL iPSC/2 machine with 16 processors. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150204
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 170
    Electronic Resource
    Electronic Resource
    Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 162-182 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A new method for deriving force fields for molecular simulations has been developed. It is based on the derivation and parameterization of analytic representations of the ab initio potential energy surfaces. The general method is presented here and used to derive a quantum mechanical force field (QMFF) for alkanes. It is based on sampling the energy surfaces of 16 representative alkane species. For hydrocarbons, this force field contains 66 force constants and reference values. These were fit to 128,376 quantum mechanical energies and energy derivatives describing the energy surface. The detailed form of the analytic force field expression and the values of all resulting parameters are given. A series of computations is then performed to test the ability of this force field to reproduce the features of the ab initio energy surface in terms of energies as well as the first and second derivatives of the energies with respect to molecular deformations. The fit is shown to be good, with rms energy deviations of less than 7% for all molecules. Also, although only two atom types are employed, the force field accounts for the properties of both highly strained species, such as cyclopropane and methylcyclopropanes, as well as unstrained systems. The information contained in the quantum energy surface indicates that it is significantly anharmonic and that important intramolecular coupling interactions exist between internals. The representation of the nature of these interactions, not present in diagonal, quadratic force fields (Class I force fields), is shown to be important in accounting accurately for molecular energy surfaces. The Class II force field derived from the quantum energy surface is characterized by accounting for these important intramolecular forces. The importance of each 4.2 to 18.2%. This fourfold increase in the second derivative error dramatically demonstrates the importance of bond anharmonicity in the ab initio potential energy surface. The Class II force field derived from the quantum energy surface is characterized by accounting for these important intramolecular forces. The importance of each of the interaction terms of the potential energy function has also been assessed. Bond anharmonicity, angle anharmonicity, and bond/angle, bond/torsion, and angle/angle/ torsion cross-term interactions result in the most significant overall improvement in distorted structure energies and energy derivatives. The implications of each energy term for the development of advanced force fields is discussed. Finally, it is shown that the techniques introduced here for exploring the quantum energy surface can be used to determine the extent of transferability and range of validity of the force field. The latter is of crucial importance in meeting the objective of deriving a force field for use in molecular mechanics and dynamics calculations of a wide range of molecules often containing functional groups in novel environments. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150207
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 171
    Electronic Resource
    Electronic Resource
    Eclipsed and staggered conformations of (SIH3)2F+: An ab initio study (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 69-90 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio calculations at 6-31G**, 6-31++G**, and MP2/6-31G** levels were performed on disilyl-fluoronium, (SiH3)2F+, with the SiH3 group eclipsed or staggered. Optimized geometries, total energies, dipole moments, atomic charges, electronic density, and vibrational frequencies were computed. The results were compared with calculated structural parameters and vibrational frequencies of H3SiF, H2SiF+, H2SiF-, and H4SiF+ ions. The basis-set effects were studied. Several thermochemistry parameters - ZPE, thermal energy, rotational constants, and entropies - were also calculated. © 1994 John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500106
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 172
    Electronic Resource
    Electronic Resource
    Announcement (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 91-91 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500107
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 173
    Electronic Resource
    Electronic Resource
    Masthead (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500201
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 174
    Electronic Resource
    Electronic Resource
    Ab initio studies on the mechanism of the cycloaddition reaction between ketene and alleneThis project was supported by the national natural science fund of china. (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 93-99 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mechanism of the cycloaddition reaction between ketene and allene to form methylene-cyclobutanones has been studied theoretically by HF/3-21G and MP2/3-21G. These two reactions are believed to be unsynchronous and concerted, taking place through the twisted transition states. Four orbitals are mainly involved in each reaction, which is a “2 × [1 + 1]”-type cycloaddition. The activated barrier for the two reactions are 27.2 and 27.1 kcal/mol, respectively, at the level of MP2/6-31G* based on the MP2/3-21G geometries, i.e., these two reactions are compatible. © 1994 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500202
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 175
    Electronic Resource
    Electronic Resource
    Analytic properties of connected moments expansions (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 101-107 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The derivation of the connected moments expansion (CMX) is examined as well as the singularities that arise in the series expansion for the ground-state energy. Explicit analytic results are presented that show a canceling of these singularities. Also, an alternate moments expansion (AMX) is derived that closely models the CMX but displays a varied computational range. © 1994 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500203
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 176
    Electronic Resource
    Electronic Resource
    Origin of steric hindrance in ethane (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 109-112 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Steric hindrance has been regarded as a result of nonbonding atomic repulsion and measured in terms of empirically obtained van der Waals radii. The authors sought the cause of steric hindrance using the partial derivatives of the energy-components with respect to a nuclear coordinate. The results show that electrostatic interactions do not produce steric hindrance but the restriction on electron-movement does. Namely, the kinetic energy pressure is the first cause of steric hindrance. © 1994 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500204
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 177
    Electronic Resource
    Electronic Resource
    Numerical computation of bounded states for schröudinger operators (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 113-134 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method developed previously for computing eigenfunctions of one-dimensional Schrödinger operators is extended to Schrödinger operators in L2(R3N). It is known that in many cases these operators have not a compact resolvent; therefore, the convergence in L2(R3N) of the more used methods for computing the eigenfunctions is not guaranteed. The idea of the present method consists of replacing the eigenvalue problem in L2(R3N) by one corresponding to the system confined into a box Ω with impenetrable walls [Dirichlet problem in L2(Ω)]. It is shown that the eigenfunctions of the unbounded system can be approximated by those of the confined system when the box Ω is expanded. On the other hand, it is proved that the Schrödinger operator associated to the confined system has a compact resolvent and its corresponding sesquilinear form is bounded and elliptic in the Sobolev space W2,10(Ω). These properties guarantee the convergence in L2(Ω) of the standard methods to solve the Dirichlet problem: the Ritz method as well as the finite-element and finite-difference methods. Therefore, the eigenfuncions of the unbounded system can be approximated in L2(R3N) by means of the numerical solutions of the Dirichlet problem in L2(Ω) with sufficiently large Ω. This property guarantees the accurate computation of the true expectation values. © 1994 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500205
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 178
    Electronic Resource
    Electronic Resource
    Calculation of electric dipole transition moments using quasi-degenerate variational perturbation theory and averaged coupled-pair functional theory (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 135-149 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Results are reported from calculations of electric dipole transition moments for various electronic transitions in Be, CH2, and A1H using multireference singles and doubles configuration interaction, quasi-degenerate variational perturbation theory, and multireference averaged coupled pair functional theory. A simple normalization scheme is used for the quasi-degenerate variational perturbation theory and multireference averaged coupled pair functional theory wave functions. In all cases, comparison is made with full configuration interaction results in the valence space. For Be and CH2, all methods are of comparable quality in calculating the transition moments and excitation energies, with averaged coupled-pair functional theory yielding slightly quicker convergence of the excitation energies and transition moments in most cases. For AlH, multireference singles and doubles configuration interaction is somewhat more accurate for the calculation of the transition moment. Factors that affect the accuracy of the methods are discussed. © 1994 John Wiley & Sons, Inc.
    Additional Material: 12 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500206
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 179
    Electronic Resource
    Electronic Resource
    Masthead (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500301
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 180
    Electronic Resource
    Electronic Resource
    Ab initio study of the inversion barrier in NF3+This paper was originally submitted for inclusionin the paper symposium dedicated to Prof. Robert G. Parr. (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 151-160 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio Hartree-Fock, Møller-Plesset perturbation theory (MP2), and quadratic configuration interaction, using single and double substitutions (QCISD), calculations were carried out for the NF3+ ion. Optimized structures were examined at the various levels of theory. Calculation of the inversion barrier height shows the importance of optimizing the geometry at the post-Hartree-Fock level and the inclusion of polarization functions. The best calculated inversion barrier was 13.3 kcal/mol, compared to an experimental value of 17.3 kcal/mol. The dissociation transition state was computed to determine the well depth of the NF3+ ion and its stability toward dissociation. The computed well depth was 28 and 48 kcal/mol at the SCF and MP2 levels, respectively. © 1994 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500207
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 181
    Electronic Resource
    Electronic Resource
    Theoretical prediction of the Infrared and Raman spectra of O-ethyl S-2-diisopropylaminoethylmethylphosphonothiolateThis paper was originally submitted for inclusion in the paper symposium dedicated to Prof. Robert G. Parr. (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 161-172 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We have extended our computations of the structure and of the infrared and Raman spectra of methylphosphonates and related compounds to the O-ethyl S-2-diisopropylaminoethylmethylphosphonothiolate molecule (we abbreviate the name to ESD). We have computed the optimized geometry and the vibrational infrared and Raman frequencies of ESD by means of the Guassian 92 Program Package using 6-31G* basis sets. We assign the vibrational frequencies and we correct each frequency by multiplying it with a previously derived 6-31G* correction factor. The result is a computer-generated prediction of the IR and Raman spectra of ESD. The agreement between our theoretical predictions and the experimental IR spectrum of ESD is surprisingly good. © 1994 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500208
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 182
    Electronic Resource
    Electronic Resource
    Quantum chemistry study on B14, B142-, and B14H142- (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 173-179 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The structure of B14, B142-, and B14H142- in octahedral symmetry has been investigated by ab initio calculations at the STO-3G and 4-31G levels. The relationship of molecular orbitals among them has been analyzed and it can be found that the number of valence bonding orbitals of high borane obeys the Wade rule. The similarities and difference between boron clusters and carbon clusters are also discussed. © 1994 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500302
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 183
    Electronic Resource
    Electronic Resource
    Aromaticity in metallacyclobutadienes from the perspective of the valence bond theory (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 189-196 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The valence bond method has been implemented for the study of π-electron systems using a semiempirical CNDO-type Hamiltonian. The algorithm used is based on the Clifford algebra realization of the Rumer-Weyl basis presented by Paldus et al. Using this version of the CNDO-VB approach, the effect of the metal hybridization in the electronic delocalization of metallacyclobutadienes is discussed. © 1994 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500304
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 184
    Electronic Resource
    Electronic Resource
    Orbital binding effect in molecular orbital theory (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 197-205 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Based on the virial theorem and the virial function, a description of the orbital binding effect and the definition of orbital bond order are developed within the framework of molecular orbital theory for both diatomic and polyatomic molecules. Orbital binding effect calculations for N2, CH4, C2H4, C2H2, and C4H4 molecules show that the definition is reasonable. © 1994 John Wiley & Sons, Inc.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500305
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 185
    Electronic Resource
    Electronic Resource
    Quantum chemical study of catalysts based on oxides of transition metals (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 181-188 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Catalysts based on oxides of transition metals were studied by Xα-DV calculations. The chemical composition and electronic structure of surface layers for platinum(IV) oxide catalysts modified under percompound electrosynthesis were determined by X-ray photoelectron spectroscopic, quantum chemical, and electrochemical data. The main regularities in electronic structure change under the transition from solid pure oxide PtO2 to its, in part, N-substituted PtO2-xNx were analyzed. Then, we looked for perspective catalysts, calculating the electronic structure for analogous compounds of Ir(III), Ir(IV), Rh(III), and Pd(II). We found that the changes in electronic structure of rhodium oxide under O - N-substitution allowed us to predict the excellent properties of its compound as a catalyst for percompound electrosynthesis reactions. © 1994 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500303
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 186
    Electronic Resource
    Electronic Resource
    Masthead (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500401
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 187
    Electronic Resource
    Electronic Resource
    Quasi-Spin and the pseudo-orthogonal group in the hubbard model (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 207-231 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this article, we demonstrate a complementarity between the quasi-spin SU(2) algebra of the Hubbard model and the pseudo-orthogonal group O(m,m), where n = 2m is the number of lattice sites. It is shown that all N-electron states for the one-dimensional Hubbard model, corresponding to given values of spin and quasi-spin, give rise to an irreducible representation of O(m,m). Moreover, the cyclic group Cn symmetry of the Hamiltonian is investigated and the O(m,m) ↓ Cn branching rules are determined with the use of the U(n) q-dimension formula. © 1994 John Wiley & Sons, Inc.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500306
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 188
    Electronic Resource
    Electronic Resource
    Band structures of al-doped superconductors YBa2Cu3-xALxO7 + δ (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 233-242 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Based on the EHMO approach, an approximate treatment of electronic energy-band structures is suggested. By employing this treatment, computations of the band structures for the Al-doped superconductors YBa2Cu3-xAlxO7 + δ were carried out. It is shown by analysis of the band structures and the density of states that the 2D Cu-O planes in the Y—Ba-Cu—O superconducting system play a dominant role in superconductivity, whereas the 1D Cu—O ribbons have indirectly an influence on superconductivity through the connection of the O(4) atoms to two Cu—O planes. © 1994 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500402
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 189
    Electronic Resource
    Electronic Resource
    On multireference superdirect configuration interaction in third order (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 243-271 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The superdirect configuration interaction (Sup-CI) method has the usual versatility and stability of the CI methods with computational efficiency typical to that of the many-body methods, such as the many-body perturbation theory (MBPT). The Hamilton operator is projected into a space of a few trial vectors, such as Krylov, Nesbet, or Møller-Plesset correction vectors. In this space, Hamiltonian matrix elements may be directly computed in the many-body fashion, as weighted sums of integral products over orbital indices. The variation-perturbation method based on the first-order wave function is equivalent to the Sup-CI method with a single correction vector of the Møller-Plesset type. Different points of view on the superdirect CI method are discussed and a version in which third-order contributions are computed for a relatively small (10-100) space of reference and correction vectors is tested. Selection of the best “effective first-order spaces” and size-extensivity corrections in Sup-CI are briefly discussed. Møoller-Plesset, Epstein-Nesbet, and other correction vectors are included in the model calculations on the symmetric stretch of bonds in water, acetylene, and the NH2 molecule. Errors are almost independent of molecular geometry and the method appears to be superior than the multireference second-order perturbation methods. © 1994 John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500403
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 190
    Electronic Resource
    Electronic Resource
    Antiaromaticity in relation to 1,3,5,7-cyclooctatetraene structures (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 273-277 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An isodesmic energy analysis has been carried out at the MP2/6-31G*//HF/3-21G level for the nonplanar ground state (1) of 1,3,5,7-cyclooctateraene and for two planar forms, one having complete π delocalization (2) and the other having alternating single and double bonds (3). 1 is found to have a considerable degree of stabilization, which is attributed to limited π delocalization. The polyene 3 is the more stable of the two planar forms; it is a transition state in the inversion between two possible nonplanar structures. 2 is found to be a triplet at the Hartree-Fock level and is a critical point on an alternate pathway between the two possible arrangements of alternating single and double bonds in 3. Both 2 and 3 have negative isodesmic energies, indicating the presence of stabilizing factors. Our results for 3 show that an “antiaromatic” system need not necessarily show a net destabilization. © 1994 John Wiley & Sons, Inc.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500404
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 191
    Electronic Resource
    Electronic Resource
    Masthead (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500501
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 192
    Electronic Resource
    Electronic Resource
    Companions in the search (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 739-770 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490515
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 193
    Electronic Resource
    Electronic Resource
    Electron correlations and transport effective mass in narrow-band systems and the Hubbard model (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 727-738 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Hubbard model is rederived from a tight-binding band calculation, showing that, as long as parameters are properly chosen, the model is justified for calculating electronic properties of narrow-band systems. The treatment is extended by including correlations and it was found that bound solutions called dimers exist. The concept of dimers is found to be very powerful for understanding the unusual properties of heavy fermion systems. However, a Mott-Hubbard-like model may be required to calculate properties of high Tc cuprates. © 1994 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490514
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 194
    Electronic Resource
    Electronic Resource
    Addendum (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 771-771 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490516
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 195
    Electronic Resource
    Electronic Resource
    Masthead (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490601
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 196
    Electronic Resource
    Electronic Resource
    Ab initio study of the low-lying electronic states of the CH2NO2 radical (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 781-788 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio electronic structures calculations are reported for the four low-lying electronic states X 2B1, 2B2, 2A2, and 2A1 of the CH2NO2 radical. The geometric parameters for the ground-state X 2B1 are predicted by MRSDCI calculations with a double zeta plus polarization basis set. The vertical excitations energies for these electronic states are determined using MRSDCI/DZ+P calculations at the ground-state equilibrium geometry and in agreement with the recent experimental data obtained via PES of the CH2NO2- anion. The oscillator strenghts and the radiative lifetimes for these electronic states and the spin properties for the ground state are calculated based on the MRSDCI wave functions, predicting results in good agreement with available experimental data. © 1994 John Wiley & Sons, Inc.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490603
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 197
    Electronic Resource
    Electronic Resource
    Feynman path integral representation for many-fermion interacting systems (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 789-804 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A many-fermion interacting system is investigated within the scenario of the Feynman path integral representation of quantum mechanics. Short-time propagator algorithms and a basis set, closely related to the coherent states, are used to obtain the many-body analytic propagator. A second-quantized Hamiltonian involving a restricted set of two-body interactions and the whole set of Coulomb interactions are separately and shown to lead to an exact and an approximate propagator, respectively. In the latter case, use of a grand canonical ensemble allows the grand partition function and the density operator matrix to be readily obtained. No further approximations are required in the calculation of the trace of the evolution operator involved in the evaluation of statistical expectation values. © 1994 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490604
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 198
    Electronic Resource
    Electronic Resource
    A “canonical functions” approach to the eigenvalues of a system of two coupled Schrödinger equation (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 773-780 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The problem of the determination of eigenvalues for two coupled Schrödinger equations is considered. A new method to solve this problem is presented. This method replaces the use of the wave functions (with unknown initial values) by eight canonical functions αij and βij (i = 1,2; j = 1,2) having well-defined initial values at an arbitrary “origin” r0. These functions are collected in four couples; each one is the solution of the given coupled equations. For a given E, an “eigenvalue functions” D(E) is defined by an analytical expression depending on αij (r) and βij (r) at r = 0 and r = ∞ only. The successive eigenvalues En of the given system are precisely the successive intersection of the graph D(E) with the E-axis. The present method eliminates the conventional use of wave function initial values as well as the conventional problem of the prior guess of the limit points; it determines these points automatically. It eliminates also the use of trial values for E and the need of iterations for its correction. The numerical application of a standard example used by Friedman and co-workers (1990) shows that the eigenvlues computed by the present method are highly accurate for low and high levels; the average relative discrepancy between computed and exact levels is about 3.4 × 10 -15 (this discrepancy never exceeds 1.6 × 10 -14), which is almost the precision of the computer. © 1994 John Wiley & Sons, Inc.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490602
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 199
    Electronic Resource
    Electronic Resource
    Equilibrium geometry and electronic structure of benzylidene, arylethylidene, and heterocyclic arylidene malononitriles (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 805-816 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The equilibrium geometry of some benzylidene, arylethylidene, and heterocyclic arylidene malononitriles has been calculated within the framework of the MNDO-MO formalism. Various structural factors are analyzed and discussed in terms of localized and delocalized MOS and π-interaction between methylene malononitrile (MMN) and aryl moieties. The possibility of charge transfer (CT) from aryl to MMN moieties has been examined. The presence of a heterocyclic ring introduces a small perturbation into the MMN nuclear frame. p-Substituents have a pronounced effect on the magnitude and direction of the dipole moment. The variation of ionization potentials and bond order with the Hammet σ p are examined and a straight-line relationship is obtained. The correlation between physiological activity and quantum mechanical properties is analyzed in terms of heat of formation, ionization potential, dipole moment, and charge density on the aryl ring. © 1994 John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490605
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 200
    Electronic Resource
    Electronic Resource
    Brueckner coupled cluster response functions (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 835-848 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A derivation of the linear response function for the Brueckner coupled cluster method is presented that enables the calculation of second-order molecular properties such as frequency-dependent polarizabilities. By using the Brueckner orbital variant of coupled cluster theory, the spurious pole structure inherent in the standard coupled cluster approach with orbital relaxation is avoided. © 1994 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490607
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...