Library

Your email was sent successfully. Check your inbox.

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

Proceed reservation?

Export
Filter
  • 1985-1989  (1,715)
  • Atomic, Molecular and Optical Physics  (1,119)
  • Life Sciences (general)  (596)
Material
Years
Year
  • 101
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 325-330 
    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: It is shown that configuration interaction calculations, with inclusion of the relativistic corrections, constitute an appropriate approach for the prediction of atomic energy levels and that results of experimental accuracy are possible given the availability of large-scale, fast computers. The results obtained for He through F emphasize both the practical difficulties to be encountered and the possibility of predictions with less than 1% error.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 102
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 331-337 
    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: Through a formalism developed in formr papers, some problems, set by the determination, from experimental data of the evolution equation of an n-states quantum system are considered.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 103
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 495-512 
    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-body diagrammatic perturbation theory of rotation-vibration spectra is elaborated. The present approach is based on two many-body techniques, namely on the second quantization formalism (a rotating-vibrating molecule is formally treated here as a system of interacting vibrons, obeying the Bose-Einstein statistics) and the many-body diagrammatic theory of a model Hamiltonian, initially suggested in the microscopic theory of nuclei and in the last decade very frequently exploited in the accounting for the correlation effects in many electron systems. In the framework of this theory, the rotation-vibration energies are determined as the eigenvalues of a finite-dimensional model eigenproblem.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 104
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 583-584 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 105
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989) 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 106
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 703-703 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 107
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 709-710 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 108
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 711-715 
    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 personal and partially anecdotal account is given of the role of the Debye-Waller factor in protein crystallography and protein dynamics.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 109
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 717-719 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 110
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 735-743 
    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: Since the overlap integral between two functions in position space is the same as the overlap integral between their counterparts in momentum space, there is an intimate connection between orthonormalization procedures in the two spaces. It is pointed out that in certain cases this situation can be used to simplify the orthogonalization.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 111
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 721-734 
    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: This is the story about how knowledge of the Compton profile led to the technical development of a useful apparatus. It is also the story of interdisciplinary collaboration between condensed matter theorists and medical physicists.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 112
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 745-749 
    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 quantum system is repeatedly prepared in the same way and then observed in measurement processes. The following problem is stated and solved: Given the results of a series of observations, what is the best guess for a density matrix describing the ensemble of prepared systems? The corresponding classical problem and its solution are obtained as a special case.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 113
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 751-760 
    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: Formulas for the energies and widths of shape resonances, i.e., quasi-stationary levels for a quantal particle moving in a spherically symmetric potential, valid also close to the top of the potential barrier, have been published by Drukarev, Fröman, and Fröman. On the basis of these formulas, in the present paper the potential is explicitly expressed in terms of experimental data on the energies and widths of the quasi-stationary states. The treatment is related to previous treatments by Wheeler and by Cole and Good, Jr., which are in turn related to the Rydberg-Klein-Rees method.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 114
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 769-778 
    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: After a brief review of the historical development of the concept “antiparticle,” some recent theoretical results on CP violation are reviewed.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 115
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 761-767 
    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 approximation of hyperpolarizabilities through the use of operator inequalities is sketched. Previously applied methods to ordinary polarizabilities are extended. They lead to expressions involving moments of oscillator strength distributions related through sum rules to ground state properties. Systematic applications of new formulae are suggested.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 116
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 779-791 
    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: Light positive particles can be introduced in metallic lattices where they take up interstitial positions. The motion of particles between these sites is usually described as a phonon-assisted tunneling process, which at high temperatures approaches a classical over-barrier jump motion.The present paper reviews briefly the study of such phenomena at very low temperatures where phonon assistance is no longer effective. Experiments on proton transfer between certain sites in niobium metal and on positive muons which diffuse in copper or aluminium lattices show unusual temperature dependencies, which have been explained quantitatively with recent tunneling theories. These approaches take into account the simultaneous dissipation of energy to the electron bath, a phenomenon which was shown by J. Kondo to be determined by the screening electrons following the particle. The temperature dependence is essentially an effect of the Fermi distribution of the conduction electrons. The interaction of the particle with the itinerant electrons will also determine whether the particle wavefunction will be localized or form an extended (Bloch-like) state.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 117
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 793-799 
    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 microscopic model for nuclear dynamics has been formulated and applied to the collisions between heavy ions. It may be viewed as an extension of the collisionless time-dependent Hartree-Fock (TDHF) method to include nucleon-nucleon collisions. The collision term is written in the form of a time relaxation. The relaxation time is obtained from separate calculations. Some results are shown for the collisions between two 16O nuclei. The computations require a storage of several million words and require a super-computer. Calculations have been done on the John von Neumann Center (JVNC) CYBER-205. Future calculations are planned on the JVNC ETA-10.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 118
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 813-825 
    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 ground (N) state and the 1B1u(V) excited state of planar ethylene have been studied at the CPF and MR-SDCI levels of theory, using an extended CGTO basis set of the ANO type. The investigation especially addresses the near-degeneracy problem in the ground state and the coupling between the diffuse character of the π* orbital and the amount of correlation included in the wave function of the V state. The MR-SDCI results yield a vertical excitation energy in the range 7.8-8.0 eV, whereas the CPF result is 7.9 eV. The best MR-SDCI result for 〈1π*‖z2‖1π*〉 is 7.8, whereas CPF calculations based on MR-SDCI INOS give the value 6.7. It is clear from the results that these numbers have not converged and that more extended calculations than was possible in the present work would yield an even more compact wave function.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 119
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 839-850 
    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 generalization of the Gibbs-Bogoliubov inequality F ≤ F0 + 〈H - H0〉0 for the free energy F is studied which leads to a variation principle for this quantity that may be of importance in certain computational applications to quantum systems. This approach is coupled with a study of the perturbation expansion of the free energy for a canonical ensemble with H = H0 + λV in the general case when H0 and V do not commute. The second- and high-order derivatives of the free energy with respect to the perturbation parameter λ are calculated. From the second-order term is finally obtained a second-order correction to the previous variational minimum for the free energy.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 120
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 127-140 
    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 explicit expression for the unitary group Clebsch-Gordan coefficients, which couple two fully antisymmetric single-column states into the two-column Gel'fand-Tsetlin states, is given in terms of isoscalar factors for the canonical subgroup chain U(n) ⊃ U(n - 1) ⊃ … ⊃ U(1). The isoscalar factors are expressed through the step numbers labeling canonical basis states and enable a straightforward construction of Gel'fand-Tsetlin states in the Clifford algebra unitary group approach, without the use of the tables for the symmetric group outer-product reduction coefficients.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 121
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 157-167 
    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 simple semiquantitative approach to the calculation of the energy of surface states, proposed recently by the authors, is applied to high-symmetry surfaces of selected transition metal carbides, nitrides, and oxides. The results are compared with recent experimental and theoretical data. The necessity to include the changes in the potential at the crystal surface is indicated.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 122
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 141-155 
    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 here a theoretical formulation of the transport of excitation energy in a three-dimensional molecular crystal containing one impurity. The excitation is assumed to be localized in the jth site at time t, and the expression for the probability of finding the excitation at some other site j′ at a later time t′ is derived. The probability is given by the correlation function \documentclass{article}\pagestyle{empty}\begin{document}$ \left\langle {\hat P_j (t)\hat P_j (0)} \right\rangle $\end{document}, where \documentclass{article}\pagestyle{empty}\begin{document}$ \left\langle {\hat P_m } \right\rangle $\end{document} represents the site projection operator, |m〉 〈m|. In our derivation we neglect the interaction among excitons of different bands, account for the presence of the impurity by adding a small perturbation term to the pure crystal Hamiltonian, and calculate the exciton solutions through first order. We consider a general impurity; that is, the trap depth is nonvanishing and may even be complex. The exciton-phonon interaction is taken to be linear in lattice displacement vectors; we assume that the short time behavior of \documentclass{article}\pagestyle{empty}\begin{document}$ \left\langle {\hat X} \right\rangle _{{\rm phonon}} $\end{document} gives the dominant contribution to the physical property X being studied and solve the dynamical problem by using a time-dependent effective potential consisting of fluctuations around the equilibrium average exciton-phonon interaction. Several limiting cases are briefly discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 123
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 169-178 
    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 use of a new time-dependent ket, variationally determined as a linear combination of Slater determinants associated with an electric field variant factor, provides an efficient technique for the calculation of dynamic polarizability tensors. Including electron correlation, the method is applied to the evaluation of the frequency-dependent polarizability of H2O and N2 and can be used even when the photon energy is near the excitation energy. With relatively small basis sets, calculated polarizabilities and resonance frequencies are in good agreement with experimental values for H2O but have to be improved for N2.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 124
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 179-186 
    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 recently proposed (semiclassical) classical path method for treating reactive scattering is reviewed. This method exploits properties of hyperspherical coordinates which allow a collision coordinate to be defined without reference to the arrangement of the particles. The coordinate space is divided into classical and quantal subspaces such that the description of the “arrangement” is quantal. Selected results are presented for the three-dimensional D + H2 → HD + H reaction.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 125
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989) 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 126
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 189-190 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 127
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 187-188 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 128
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 129
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 201-211 
    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 paper a general method for the evaluation of the matrix elements of spin-dependent operators is proposed to improve the treatment primitively suggesteed by Cooper and Musher. This approach is largely based on the recent results which the present authors have achieved in the representation theory for the inner- and outer-product reduction of the symmetric group. It is shown that the so-called outer-product coupling coefficients (OPCC) can be used to generalize the method for constructing the irreducible tensor operators of group Sn. Together with the use of inner-product coupling coefficients (IPCC), an expression for the matrix elements of spin-dependent operators is presented as the product of a Racah coefficient for Sn and a reduced matrix element which can be expressed in terms of IPCC, OPCC, and the related integrals. The treatment for one- and two-electron spin-dependent operators is discussed in detail.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 130
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 213-223 
    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: Configuration interaction (CI) calculations are carried out for He atom and H2, LiH, and BH molecules in order to obtain the value of the charge density at the nucleus by the use of the Hiller-Sucher-Feinberg (HSF) identity. The HSF density also can be calculated with the double perturbation theory based on the Møller-Plesset-type theory and also on the Epstein-Nesbet type. It is found that each value of the HSF density for these perturbative corrections is very similar to the corresponding value by the CI with single- and double-electron excitations. Especially for the He atom, the HSF density value by the full-CI wave function coincides with the exact value of the charge density in three significant figures. The electron correlation effects are found to be small but cannot be ignored in the HSF density. It can be shown that the superiority of the HSF density over the usual delta-function-type density is excellently confirmed.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 131
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 225-240 
    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: Analytical and numerical studies are performed concerning the exclusion of the basis set superposition error (BSSE) from the SCF calculations of intermolecular interactions. Based on these studies a new procedure is proposed, which consists of the following steps: (1) determine the orbitals by the SCF scheme based on the recent “chemical Hamiltonian approach” (CHA-SCF method), i.e., excluding the delocalization effects caused by BSSE, and then (2) calculate the usual energy expectation value. (This gives results superior to those obtained by the previous nonsymmetric CHA energy formula.) The actual numerical calculations performed for different simple systems (He2, water dimer) by using various basis sets indicate that the CHA/CE (CHA with “conventional energy” formula) potential curves are well-balanced and are close to those obtained by the Boys-Bernardi (BB) method and usually (but not necessarily) go slightly beyond the latter. So our method gives results better than (or close to) those given by the BB method by performing only a single ∼N4 calculation at each geometrical arrangement of the system.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 132
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 241-253 
    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 molecular orbital methods are employed to study the low-lying states of C3H+, SiC2H+, Si2CH+, and Si3H+. Special attention is paid to a comparative study between C3H+ and Si3H+. In both cases a 3B2 state is found to lie the lowest at the HF level, although inclusion of correlation effects favor a linear structure (1Σ+ state) for C3H+, which lies 25 kcal/mol below the 3B2 state at the MP4 level, and a bent structure (1A′ state) for Si3H+, which lies just 2 kcal/mol below the 3B2 state. The proton affinities of C3, SiC2, Si2C, and Si3 are estimated at different levels of theory. Both protonation at carbon and silicon atoms are considered for SiC2 and Si2C. It is found that C3 comparatively has a low proton affinity. On the other hand, Si3 has a relatively high proton affinity compared with the protonation at silicon atom for both SiC2 and Si2C. These results are discussed on the basis of electronic structure arguments.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 133
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 255-263 
    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 isotropic (aiso) and dipolar (Adip) hyperfine coupling constants of 19F2- were obtained from MRD-CI wave functions using a variety of basis sets. In series I, increasing numbers of d functions were added to a 5s4p contracted Huzinaga/Dunning basis. In series II, the 5s3p basis set was uncontracted in several steps until 9s5p was reached, to which were added from one to three d-polarization functions. CI parameters (selection thresholds and the number of reference configurations) were also varied. A study of the R dependence of aiso and Adip was performed. The best values obtained at Re are 260 G for aiso and 308 G for Adip, compared with experimental values of about 280 G for aiso and 320 G for Adip.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 134
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 265-275 
    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: Hyperfine coupling constants (HFCC) of the 19F and 35Cl atoms and the 19F2- and 35Cl2- radical anions have been calculated by the unrestricted Hartree-Fock (UHF) method using polarization and diffuse functions with contracted double-zeta as well as uncontracted basis sets. The Adip values are fairly insensitive to changes in the basis set and show good accordance with experimental and other theoretical studies. The isotropic HFCCS aN of 19F, 19F2-, and 35Cl2- show strong dependence on d functions and the state of contraction of the s, p set. Spin-projected UHF wave functions lead to better agreement with experiment.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 135
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 277-285 
    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 effect of electron correlation on the results of pseudopotential calculations was examined using a simple analytical semiempirical pseudopotential and a correlated floating-type one-center wave function. Investigations were performed for the XH alkali metal hydride molecules (X = Na, K, Rb, Cs). The inclusion of the electron correlation in the ground state proved important for the calculation of the dissociation and ionization energies, but it is less significant for the determination of the equilibrium nuclear distances. The ground state potential energy curves are also determined.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 136
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 287-298 
    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 empirical potential is introduced that is suitable for calculation of the interaction enegies of biomolecules with thousands of atoms. The potential consists of electrostatic, repulsion, and dispersion energy terms. The approach used for parametrization of the potential is entirely different from that used with other existing potentials. Namely, all the terms were parametrized independently to retain their physical significance. The sum of the electrostatic and repulsion terms mimic the SCF interaction energy calculated using Huzinaga's minimal basis set MINI-1. The dispersion energy is very important and is usually predominant for the interactions of large (polar) molecules in the gas phase as well as in the liquid phase.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 137
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 319-323 
    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 solitonic models of proton transfer in a molecular hydrogen-bonded chain have been examined with respect to the shape of protonic interaction potential. The kink-like excitations with quadratic, quartic, Morse, and Toda interactions are reported and analyzed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 138
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 299-312 
    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 mechanical calculations have been used to study the reaction mechanism of human carbonic anhydrase-catalyzed hydration of CO2. This reaction is responsible for fast metabolism of CO2 in the human body. For each of the reaction steps, possible catalytic effects of active site residues are examined. The pertinent results are as follows. (1) For CO2 binding, the experimentally observed 2.5 cm-1 frequency shift of the asymmetic stretching frequency between measurements taken in the aqueous solution and in the enzyme is reproduced in our theoretical calculations. Our results suggest that CO2 binds to the zinc ion within the hydrophobic pocket. (2) No energy barrier is found for the nucleophilic attack from Zn2+-bound OH- to C of CO2 to form Zn2+-bound HCO3-. (3) For the internal proton transfer within zinc-bound HCO3-, the barrier of 35.6 kcal/mol for the direct internal proton transfer is reduced to 3.5 and 1.4 kcal/mol, respectively, when one or two water molecules are included for proton relay. (4) Displacement of Zn2+-bound HCO3- by H2O is facilitated by the presence of the negatively charged Glu 106-Thr 199 chain and by the association and the subsequent ionization of a fifth water ligand. (5) For the intramolecular proton transfer between Zn2+-bound H2O and His 64, the Zn2+ ion lowers the pKa of Zn2+-bound water and repels the proton. His 64, or a similar proton receptor with a larger proton affinity than H2O, functions as proton receiver; and the active site water molecules visualized by x-ray crystallography are important for the proton relay function. In summary, it is demonstrated that in order to achieve effective catalysis, a sequence of precisely coordinated catalytic events among all participating catalytic elements in the enzyme's active site is essential.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 139
    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 pi interaction in complexes of (S)-methyl N-(2-naphthyl)alaninate with (S)- and (R)-N-(3,5-dinitrobenzoyl)leucine n-propylamide was investigated with Hartree-Fock and second-order Møller-Plesset perturbation theory calculations using the STO-3G basis set. For each complex, the geometry of the model of the pi interaction (i.e., naphthalene and 1,3-dinitrobenzene) was derived directly from the complex geometry which was relaxed by the semiempirical quantum-mechanical AM1 method. At the level of treatment used herein, our results are in agreement with our earlier AM1 interaction energy calculations in which the pi interaction, one of the three primary interactions proposed in models of the aforementioned complexes, is attractive and of equal strength (ca. 0.8 kcal/mol) in both complexes.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 140
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 341-351 
    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 alternative scheme for ab initio polymer band structure calculations based on a Filon-type quadrature is proposed. This scheme avoids the explicit calculation and the storage of the “troublesome” Fourier transforms of the LCAO density matrix elements and is a first step towards a better control of the convergence of the different lattice sums appearing in the configuration space LCAO-SCF-CO method. The potential of the proposed technique is illustrated by a minimal basis set calculations on an infinite chain of H atoms.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 141
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 325-339 
    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 describe an efficient new algorithm which extends the range of feasible shell model calculations. This algorithm is applicable to single shell and multiple shell configurations, where two or more quantum numbers (e.g., L and S) are required to label the states within each shell. The algorithm proceeds by factoring the shell model Hilbert space into a product of subspaces, one for each angular momentum. N-particle wave functions are built up recursively from N - 1 particle wave functions. Three kinds of N - 1- to N-particle coefficients are required to carry out the construction of N-particle electron (or fermion) states from N - 1 particle states. These are (1) coefficients of fractional parentage (CFPs) within a single shell, (2) outerproduct isoscalar factors (OISFs) within a single angular momentum subspace, and (3) innerproduct isoscalar factors (IISFs) which describe how multishell states within the complementary angular momentum subspaces are combined to form totally antisymmetric wave functions. All three types of N - 1- to N-particle coefficients are generated recursively using a single powerful and efficient matrix diagonalization algorithm. Matrix elements of single particle creation and annihilation operators are expressed in terms of single particle CFPs, OISFs, and IISFs. We also describe an efficient algorithm for computing matrix elements of products of creation and anihilation operators by inserting and summing over complete sets of intermediate states. This is the Feynman-like sum over path overlaps procedure. Timing benchmarks are presented comparing the new Drexel University shell model (DUSM) code with a state of the art shell model code.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 142
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 369-377 
    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: Experimental works suggest the existence of an oscillating complex in the collisional quenching of Na with N2 molecules. Until now, however, few efforts have been dedicated to the study of these possible complexes. In this work, a diabatic and diabatic-configuration interaction method are proposed in order to investigate the existence of these quasibound levels. The results and their comparison with other available data are presented and discussed.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 143
    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: Recently we extended our strategy for MRD-CI (multireference double excitation-configuration interaction) calculations based on localized/local orbitals and an “effective” CI Hamiltonian for molecular decompositions of large molecules to breaking a chemical bond in a molecule in a crystal or other solid environment. Our technique involves solving a quantum chemical ab-initio SCF explicitly for a system of a reference molecule surrounded by a number of other molecules in the multipole environment of more distant neighbors. The resulting canonical molecular orbitals are then localized and the localized occupied and virtual orbitals in the region of interest are included explicitly in the MRD-CI with the remainder of the occupied localized orbitals being folded into an “effective” CI Hamiltonian. The MRD-CI calculations are carried out for breaking a bond in the reference molecule. This method is completely general. The space treated explicitly quantum chemically and the surrounding space can have voids, defects, deformations, dislocations, impurities, dopants, edges and surfaces, boundaries, etc. We previously applied this procedure successfully to the H3C—NO2 bond dissociation of nitromethane in a nitromethane crystal with extensive testing of the number of molecules that have to be included explicitly in the SCF and how many molecules have to be represented by more distant multipoles. The results indicated that it took more energy to dissociate the H3C—NO2 bond when the nitromethane molecule was in the crystal than it did to dissociate that bond in the free nitromethane molecule. In this present study we have investigated the effect of voids (both in the nitromethane molecules treated explicitly in the SCF and those in the environment represented by multipoles) on the calculated H3C—NO2 bond dissociation energies.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 144
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 379-389 
    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, the Hamiltonian for the scattering of the He + H2 system is given by using the interaction potential V(X, Y, Θ) determined by experiments and the semiclassical method. From this Hamiltonian we find a dynamical algebra h6. The statistical expectation of the energy and the transition probability of H2, Pn→m, are derived; therefore, selection rules have been found easily.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 145
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 417-425 
    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 magnetooptical properties (B terms) vibronically induced have been calculated for a series of carbonyl compounds in the region of the first absorption band. The rules deduced experimentally for the signs and sizes of the B terms induced by vibrations of different symmetry are generally confirmed by these calculations.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 146
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 391-415 
    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 short review of the recent development of the stochastic approach to chemical reactions in condensed media is made. The relations of this approach to a general formulation of chemical kinetics are discussed on the basis of a many-frequency oscillator model. It is shown that the classical transition-state theory is not a particular case of the stochastic theory neither in the case of small viscosity nor in the case of large viscosity. The recent quantum generalizations of the stochastic theory are identical to earlier results of a quantum transition-state theory that correspond to the case of large viscosity. Such generalizations based on previous results of a collision theory are made for the case of small viscosity. It is shown that these quantum generalizations of the stochastic theory are possible only in the temperature range of moderate tunneling defined in terms of a characteristic temperature.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 147
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 427-427 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 148
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989) 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 149
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 429-453 
    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 particularly compact form of the orthogonally spin-adapted coupled-cluster equations involving all singly and doubly excited clusters is derived for the general case of a non-Hartree-Fock closed-shell reference determinant. The diagrammatic approach based on the graphical methods of spin algebras is applied. The relationship of different diagrammatic procedures for spin-adaptation, employing both bare and spin-adapted two-electron interaction vertices, is discussed. A comparison with the results obtained with algebraic spin-adaption approaches is also given.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 150
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 473-486 
    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: It is shown that doubly excited states play an important role in calculations of the optical activity of molecules with well-conjugated electron systems, such as the DNA bases. In some significant cases it is necessary to include a large number of excited states in the configuration interaction (CI) to obtain a reliable, converging result. A new version of the CNDO/OPTIC method, which includes doubly excited states in the CI, is proposed. As an application, the electric transition moments in different pyrimidines are considered. The calculated results agree with experimental data and results obtained from ab initio calculations and INDO calculations using doubly excited states in the CI.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 151
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 455-472 
    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: Electronegativity χ and hardness η for 54 atoms and their positive and negative ions are calculated by means of self-interaction-corrected DFT including correlation terms. The exchange potential energy is treated by local spin density approximation corrected to account for self-interaction effects as suggested by Rae. The highest occupied orbital eigenvalues for ions are identified to the chemical potential μ± for positive and negative charged atoms depending upon the developing charge process. Values of χ±δ and η± for the different ionic species are given for several values of δ. Average values for 〈χ〉 and 〈η〉 in the sense of Mulliken finite formula for neutral atoms are also tabulated and compared with Mulliken values from experimental data. The agreement among them is almost quantitative.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 152
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 487-501 
    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 mathematically well-defined measure of localization is presented based on Mulliken's orbital populations. It is shown that this quantity equals 1 for core- and lone-pair orbitals, 2 for two-atomic bonds, 6 for benzene rings, etc., and it is applicable for delocalized canonical HF orbitals as well. The definition of this quantity is general in the sense that ab initio MOS with overlapping AO expansion, and semiempirical wave functions using the ZDO approximation as well, can be treated. The localization quantity is essentially “intrinsic,” i.e., no subdivision of the molecule is required. For N-electron wave functions, mean delocalization can be defined. This measure is not invariant to unitary transformations of the one-electron orbitals, characterizing in this way the localized or extended representation of the N-electron wave function. It can be proven, however, that for unitary transformed wave functions a maximum delocalization exists which depends only on the physical (N-electron) properties of the molecule. It is shown that inhomogeneous charge distribution can cause strong electron localization in molecular systems. The delocalization of the canonical Hartree-Fock orbitals, the Parr-Chen circulant orbitals, and the optimum delocalized orbitals is studied by numerical calculations in extended systems.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 153
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 503-524 
    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 graphical approach to the configuration interaction in the basis of pure Slater determinants is presented. The formulation based on the spin-separated two-slope graph (SSTSG), enabling the selection of determinants with the fixed Ms value, has a direct relation to the well-known concept of the group-function product. The commonly used excitation criterion and the spatial (Abelian) symmetry properties are analyzed in terms of the graph's internal structure. The Slater formulae for the Hamiltonian matrix elements between determinants, in the particle-hole formalism and in the spin-separated form, are related to different classes of loops within graphs. Some aspects of implementation within both the matrix-element-driven (ME) and integral driven (ID, direct) CI algorithms are discussed. The presented formulation, of a general complete active space (CAS) CI type, is a basis of the Graphical Determinantal Configuration Interaction (GDCI) computer program.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 154
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 533-533 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 155
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 525-531 
    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 derivative of the electron-electron potential energy Uee with respect to internuclear separation R is studied for light homonuclear diatomic molecules at equilibrium. It is readily related to nuclear-nuclear potential energy Unn, the force constant K, and the electron-nuclear potential energy Uen. An approximate expression, based on the simplest form of density functional theory, is then used to eliminate dUen/dR|Re. The result thus obtained for dUee/dR|Re transcends an earlier proposal of Kryachko by including a term 2/3ReK, with K the force constant. Numerical tests at SCF-RHF level are presented for nine homonuclear diatomic molecules.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 156
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 535-535 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 157
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 537-537 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 158
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 541-541 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 159
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989) 
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 160
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 545-552 
    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: Oxygen clusters of the equilateral ring types On and their negative ions On- are studied by the recently developed pictorial-topological quantum chemistry method, VIF (valency interaction formulas), of this author. The species are found to be of high energy relative to separated oxygen atoms, the cause being evident from the VIF pictures. The odd n rings should be at local minima but are not likely to have observable negative ions. The even n rings have distortional instabilities, yet their negative ions are more likely to be observed as transients in beam experiments.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 161
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989), S. 504-511 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Different methods of bubble-free oxygenation are discussed. Today, the surface oxygenation has lost its importance. Technically, membrane oxygenation methods are used in various fermentervolumes although the construction principles are quite complicated. The scale-up-potential is here very limited. On the other hand, the CHEMCELL-oxygenation is a simple method, safe in terms of sterility and applicable to all fermenter sizes common for cell culturing. A great benefit of this principle is that the amount of oxygenation is not dependent from the mixing parameters.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 162
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The knowledge of the upper limits of growth rate and cell density is necessary to define the maximum possible productivity of a growth process. After a brief survey of the theoretical basis of microbial growth in dependence of mass transfer of oxygen and rheological properties of fermentation medium recent experimental results on the influence of higher pressure in the fermenter, of different substrate and dissolved oxygen concentrations on growth rate and yield coefficients of methanol utilizing bacteria are presented. Also some correlations between cell concentration and viscosity of fermentation broth are considered.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 163
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The increased interest in large scale production of biologically active molecules, as for example monoclonal antibodys, hormones, proteins and enzymes, has stimulated a rapid development of different methods to cultivate eukaryotic cells. Further progress in this field of modern biotechnology is expected not only from the selection of more productive cell lines and more efficient cultivation techniques, but also from the improvement in new bioreactor design and operation, which guarantees increased productivity per unit volume and reduces the downstream processing. Most important factors for a new reactor design in future will be the energy- and mass transfer, shear stress and scaleability. The provision of an adequate oxygen supply to large scale reactors is the most critical barrier to scale up. If oxygen is limited in a small degree, the result is inhibition of cell density and cellular efficiency in the production of the desired biomolecules. In addition, when methodologies are used which allow high cell densities and high metabolic active cells, the oxygen transfer becomes more important and, at the same time, more difficult. Since direct sparging of air into the cell-containing medium causes problems such as shear forces and foaming, new, efficient methods in bubble free aeration must be utilized. A new aeration system is presented, which is suitable to bubble-free aeration as well to separation of microcarrier-anchered cells from the harvested medium when running in a continuous perfusion mode. The efficiency of the CHEMCELL System regarding aeration and cell retention is demonstrated by the growth kinetics of BHK 21-cells in batch and perfusion mode.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 164
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Following the introduction referring to the fundamental role of the oxygen supply and the meaning of measured values of diluted oxygen in liquid culture media commonly used strategies to avoid the oxygen limitation in aerated fermentations are summarized and validated with respect to their realization requirements. Furthermore, a new developed principle for the control of the p O2-value based on the growth regulating influence of the acidity (pH-value) without using the increase of the oxygen transport rate of the fermenter is discussed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 165
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Three different instruments for the determination of turbidity in liquid media are described. The SLP-2 was developed for the control of high biomass concentrations in fermenters and is fitted with a self-cleaning mechanism. The SLP-3 is used for control of very small turbidities, e.g. in brewery products or in drinking water. The SLP-4 is designed for continuous measurement of higher turbidities in (waste) water or in different products flowing through pipe-lines. It may be used alternatively as a submerged probe.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 166
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Authors have studied the dependence of the physiological and biochemical characteristics of lysine producers Brevibacterium flavum on medium stirring intensity upon constant pO2 during fermentation processes. Various factors affecting the rate of biochemical reactions in cells upon a changeable intensity of medium stirring in apparata with turbine stirrers; oxygen mass transfer intensity in the system; stirring characteristics in the fermenter; biochemical changes in the cells due to gradients of energy introduced by the stirrer in the fermenter, etc. have been studied. A comparison of the experimentally established values, characterizing macrostirring (e) and microstirring (KR), with the physiological and chemical characteristics of bacteria during fermentation made us suppose that the character of the kinetic energy distribution in the volume of fermenter is one of the factors regulating bacterial metabolism. Besides, there exists the value ecrit, upon which there can be observed essential changes of the physiological and biochemical properties of the cells. The effect of medium flows upon the cells is characterized by index Fstress, which takes into account both, the possible presence of the cells in the zone with e ≧ ecrit, and the degree of medium flow and cell interaction, numerically equal to value (e - ecrit)0.5.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 167
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989), S. 578-578 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 168
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989), S. 68-68 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 169
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989), S. 247-253 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The sorption capacity of silver on different biological materials has been investigated depending on physico-chemical pretreatments. The maximum silver loading values measured were compared with the values obtained with nontreated biomasses.The results show an increase of the loading capacity up to a factor of 10 in case of the alkalitreated biomasses. When the biomasses are extracted before being used as adsorbent with a solvent mixture of chloroform/methanol in a ratio of 2:1 the efficiency of the silver adsorbing power can be increased.Beyond that, the ability to adsorb silver can also be influenced when microorganisms are used as biocatalysts in a product synthesis before they are used as adsorbents. A strain of Acetobacter methanolicus possesses 1.8 times higher affinity to silver when it is employed in a process of gluconic acid production before adsorption. Physico-chemical pretreatments influence not only the loading capacity of the biological material, but also the contacting time required for the establishment of the adsorption equilibrium can be considerable reduced.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 170
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989), S. 354-354 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 171
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Various nitrogen and carbon sources, as well as natural products, were examined as inducers of the production of amylases, proteases and pectinases by A. niger C. A. niger C grown on wheat bran extract medium provided culture supernatants with the highest enzymatic activities. Some culture conditions, e.g. pH, medium temperature and time period of cultivation, were optimalized to improve the growth and enzymes biosynthesis by A. niger C.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 172
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989), S. 361-361 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 173
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989), S. 362-362 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 174
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989), S. 9-16 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Calcium in soymilk was increased to that of human milk by the addition of 0.2% calcium lactate. It was, however, impossible to raise the calcium content of soymilk to that of cow's milk. The maximum amount of calcium lactate that could be added to soymilk without coagulation of the milk protein was found to be 0.45% which resulted in about 75 mg of Ca/100 ml of soymilk. This amount was approximately 60% of the calcium in cow's milk. Sodium citrate had to be added in combination with calcium lactate to reinforce colloidal stability of the milk. The ratio of Ca to P in the milk containing added 0.45% calcium lactate was comparable to that of cow's milk and at the amount normally consumed daily by infants and children it seemed to meet the requirements of Ca and P.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 175
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The loss of fermentative activity of yeast cells, observed in continuous fermentation experiments at increasing biomass concentration is explained by the assumption that the ethanol-tolerance behaviour of the microorganisms changes if a growth-stabilizing factor limitation is present. A mathematical specification of the relationships existing in this context is given and an improved steady-state productivity model of ethanol production is derived.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 176
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: In growth-factor limited fermentations carried out in continuous high-flow rate fermenters the relationship existing between the specific ethanol formation rate and the ethanol concentration was found to change its characteristics from a linear function into a nonlinear one at high biomass concentrations. The deviation from the linear inhibitory behaviour of the cells was the greater the more the biomass concentration increased.A very good correspondence between the experimentally found productivities of ethanol formation and its adequate values obtained by calculation could be attained by using an improved steady-state productivity model, in which the variability of the function v = f(P) had been considered.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 177
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 178
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 179
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989), S. 99-110 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The fermentation pattern of cassava starch utilization was investigated at 37°C using Rhizopus oligosporus UQM 145 F and eight different media. Depending on the medium used, the addition of zinc or zinc plus iron to a combination of calcium plus manganese switches the fermentation from glucose accumulation to biomass (single cell protein) production. Complete starch hydrolyzation was obtained in both cases, with a complete glucose utilization resulting in 24 g biomass containing 30% true protein per 100 g cassava starch (= 7.45 g SCP/100 g substrate) in 24 hours. In the case of glucose accumulation, biomass was kept low and 15.5 g/l glucose representing 57.3% of starch supplied were obtained in 36 hours. R. oligosporus UQM 145 F grows well between 30° and 45°C. At 45°C and pH 5.0, 7.0 g SCP/100 g substrate were obtained, which rose to 8.6 g if cassava starch is replaced by ground cassava tuber.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 180
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989), S. 149-156 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Studies on the pelletization of fungus Pleurotus ostreatus have established the pellets to differ as to the size, density and chemical composition. Changes in the pellets, taking place during culture growth, are helpful in studying the mode of their development. We have studied various conditions of cultivation, and established the factors enhancing culture growth. Prehomogenization of seeds, velocity of stirrer revolution, partial pressure of dissolved oxygen and that of other factors was established to affect the structure of pellets and parameters of culture growth.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 181
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 182
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989), S. 197-200 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: A method is described for storage of microbial strains. The microorganisms are mixed with a 10% solution of polyvinylalcohol and stored at 4°C. It is demonstrated that most microbial strains studied remained uncharged were stable for 1 year.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 183
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989), S. 203-209 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Two kinds of redox-potential changes were observed in batch cultures of E. coli, B. subtilis and B. megaterium with intensive aeration and pH maintenance at constant level: (i) a gradual decrease of the redox potential during continual bacterial growth as a result of interactions between platinum electrode and cell surface; (ii) the redox jumps in the generation of which the soluble redox substances take part under the conditions of different transitional processes (exhaustion of the sources of carbon, energy of nitrogen, metabolism switching from one source to another and so on). The redox monitoring may be useful for cultivation control in these situations.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 184
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 185
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989), S. 255-267 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: A new biotechnological process for sulphide removal is proposed. The process is based on the oxidation of sulphide into elemental sulphur, which can be removed by sedimentation. In this study it was found that elemental sulphur and sulphate are the main oxidation products of the biological sulphide oxidation. The settling characteristics become worse as the sulphide concentration increases, due to polysulphide formation. The start-up phase of this biological system is very short; Only four days are needed to reduce the sulphide concentration of 100 to 2 mg/l at a HRT (Residence time) of 22 minutes. Also some environmental factors were evaluated. The optimal pH is situated in the pH-range 8.0-8.5. Significantly lower conversion rates are found at pH = 6.5 to 7.5 and pH = 9.0, while at pH = 9.5 the sulphide oxidation capacity of the system detoriates. The process temperature was 20°C, although the optimal temperature is situated in the range 25-35°C. No substrate inhibition of sulphide was found at sulphide concentrations up to 100 mg/l.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 186
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989), S. 268-268 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 187
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989), S. 269-273 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: New insoluble chromolytic substrates for the determination of proteolytic activity were prepared by incorporation of dyed proteins into the structure of calcium sulphate dihydrate. The prepared substrates could detect approximately 0.25-1.0 μg of trypsin per ml. The spontaneous leakage of dyed substances in water solutions was negligible.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 188
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989), S. 294-294 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 189
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989) 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 190
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989), S. 295-298 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: The aim of this work is to study the IR spectra of the different lignins precipitated from the produced liquor of different pulping conditions of bagasse and cotton stalks, also to study their antimicrobial activities towards some bacteria and fungi.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 191
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Chlorinated aromatic hydrocarbons are widely used in industry and agriculture, and comprise the bulk of environmental pollutants. Although simple aromatic compounds are biodegradable by a variety of degradative pathways, their halogenated counterparts are more resistant to bacterial attack and often necessitate evolution of novel pathways. An understanding of such evolutionary processes is essential for developing genetically improved strains capable of mineralizing highly chlorinated compounds. This article provides an overview of the genetic aspects of dissimilation of chloroaromatic compounds and discusses the potential of gene manipulation to promote enhanced evolution of the degradative pathways.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 192
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989), S. 383-387 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: UV/VIS diffuse reflectance spectroscopy and fluorescence spectroscopy have been used to investigate the cytochrome and pyridine nucleotide spectra during aerobic biomass growth of Saccharomyces cerevisiae followed by an anaerobic ethanol formation process. The cytochrome and NAD(P)H spectra are closely related to fermentation parameters such as biomass growth rate and ethanol concentration.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 193
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989), S. 388-388 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 194
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989), S. 389-391 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: At late stages of development of surface cultures streptomycetes producing anthracycline antibiotics were shown to form secondary colonies on PRIDHAM & GOTTLIEB'S medium with xylose. Stable variants obtained from them possessed an increased biological activity (by a factor of 2-3 times) due to the accumulation of amounts of antibiotically active anthracyclines.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 195
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989) 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 196
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 197
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 198
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 199
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 200
    Electronic Resource
    Electronic Resource
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 9 (1989), S. 3-8 
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Although the regulation of microbial secondary metabolism belongs to the important objects of actual investigations the results and knowledges are used rather poorly in industrial fermentations. This situation arises from the discrepancy between the economically driven development of the know how as soon as possible contrary to the more slow progress of profound examination of the complicated network of secondary metabolism. Nevertheless some well known principles of metabolic regulation, e.g. catabolite repression or resistance against products or metabolites are considered in fermentation processes by means of suitable substrate application as well as improvement of high yield strains. Both aspects are discussed with respect to examples of fermentations of β-lactams, polyketides and glycopeptides.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...