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  • 1970-1974  (143)
  • 1920-1924
  • 1915-1919
  • 1971  (143)
  • Biochemistry and Biotechnology  (84)
  • Computational Chemistry and Molecular Modeling  (59)
Datenquelle
Materialart
Erscheinungszeitraum
  • 1970-1974  (143)
  • 1920-1924
  • 1915-1919
Jahr
Schlagwörter
  • 1
    Digitale Medien
    Digitale Medien
    Gaussian expansion method for molecular integrals of molecular properties (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 1-11 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The finite Gaussian Expansion method for molecular integrals proposed by Taketa, O-ohata and Huzinaga has been extended to the integrals of molecular properties. The integral formulas of so-called moment, field and field gradient integrals have been derived. It has been numerically shown that in order to evaluate the field and the field gradient integrals based on Slater type orbitals, eight- or ten-term Gaussian expansions are sufficient but this method fails to attain sufficient effective numbers for the moment integrals.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050102
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  • 2
    Digitale Medien
    Digitale Medien
    Time-dependent quantum theory III. Model for vibrational relaxation in crystals (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 239-263 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A one-dimensional model consisting of a “diatomic” spring attached on one side to a rigid wall and on the other side to a linear array of mass-springs is proposed as a model for the vibrational relaxation of small solute molecules in host lattices. A modification allowing a change in the equilibrium internuclear extension of the diatomic spring is also incorporated. The Hamiltonian divides naturally into pure diatomic, pure linear crystal, and the two mixed perturbation terms, one giving rise to stepwise vibrational cascade damping accompanied by phonon emission, and the other process, lattice relaxation, giving rise to phonon emission without any change of the quantum number of the diatomic spring. The cascade damping rate for a diatomic spring with a frequency less than the the maximum frequency of the linear crystal is calculated to second-order, and it is shown that the perturbation series converges in this range.An upper bound to the cascade damping rate for a diatomic spring with a frequency greater (i.e., 4.5 ×) than the cut-off frequency of the linear crystal is determined to be very small, λ ≦ 104 sec -;1.The rate for the lattice relaxation process corresponds to a line-width λ = 6 cm -1 at 0K.An explanation for the thermal quenching of the low-temperature luminescence of SO2 is based upon induced cascade-phonon emission.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050302
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  • 3
    Digitale Medien
    Digitale Medien
    On the theoretical foundation of Walsh's rules of molecular geometry in terms of the Hellmann-Feynman theoremAbstracted from part of a D.Phil. thesis submitted by B. M. Deb to the University of Oxford, 1969. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 411-434 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A new interpretation of the ordinate in a Walsh diagram for a polyatomic molecule is suggested in terms of the Hellmann-Feynman theorem. This makes use of the fact that in a single-configurational MO wave function the total one-electron density is the sum of individual densities in the occupied orbitals. Walsh-type diagrams have been constructed for three different molecules, water, ammonia and hydrogen peroxide.In H2O and NH3 calculation of the force, and thus of the energy, in terms of the valence angle, is made on the assumption that the central (heavy) atom is kept fixed while each of the lighter atoms moves in a plane containing the principal symmetry axis and the relevant bond, in a totally symmetric fashion; for H2O2 the two oxygen atoms are kept fixed.The angular correlation diagrams obtained reproduce the general features of those obtained by plotting Hartree-Fock MO energies as functions of the valence angles. The conclusion emerges that the force formulation provides a satisfactory pictorial basis for understanding molecular geometry in terms of the balance between the electron-nucleus attractive forces resulting from the charge densities in the occupied MO'S, and the nuclear repulsive forces. However, in the absence of highly accurate charge distributions such an approach is unsuitable for the quantitative prediction of molecular quantities such as valence angles, force constants or energy barriers.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050406
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  • 4
    Digitale Medien
    Digitale Medien
    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971) 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050501
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  • 5
    Digitale Medien
    Digitale Medien
    Self-consistent pseudo-eigenvalue equations in parametric charge-dependent MO methods (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 477-478 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050411
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  • 6
    Digitale Medien
    Digitale Medien
    All-electrons band structure of Polyene (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 557-563 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In this work, we report an all-electron SCF-LCGO-CO computation for the ground state wave-function of an infinite polyenic chain. This work demonstrates that ab initio calculations on the electronic structure of polymers become actually feasible. Our results are compared with previously obtained semi-empirical ones.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050509
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  • 7
    Digitale Medien
    Digitale Medien
    Angular dependence of the retarded dispersion energyThis research was supported in part by a grant from the National Research Council of Canada. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 549-556 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The Casimir-Polder retarded dispersion energy is calculated for non-symmetric molecules and the energy is expressed in terms of body fixed axes for the dipole transition moments on each molecule. In the special case of molecules with cylindrical symmetry the potential energy is given in terms of the transverse and longitudinal polarizabilities and in terms of the angles defining the orientation of the axes of the molecules with respect to the intermolecular direction. In the limit of no retardation (R ≪ λ) the result becomes that of London and in the opposite limit of full retardation at large R the potential energy tends to that of Craig and Power.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050508
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  • 8
    Digitale Medien
    Digitale Medien
    The mechanism of binding of polycyclic aromatic hydrocarbons to nucleic acids: A theoretical investigationThis work was supported by grant number CR 66-236 of the Institut National de la sante et de la recherche medicale (intergroupe cancer et leucemie). (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 575-582 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A kinetic model employing calculated atom and bond localization energies to approximate relative activation energies of reaction is used to analyse previously obtained experimental results for in vitro and in vivo chemical binding of polycyclic aromatic hydrocarbons to nucleic acids. It is found that in vitro linkage of hydrocarbons to DNA induced by a microsomal hydroxylating system is compatible with mechanisms involving either attack at the most reactive hydrocarbon center or attack at the most reactive hydrocarbon bond. Independent evidence leads us to favor the former mechanism. Further, the limited experimental data for in vivo linkage of hydrocarbons to DNA is found to be consistent with a model involving attack at the most reactive bond of the molecule: the “K region”. This model is supported by a close parallelism found between extent of hydrocarbons bound to DNA in vivo and the experimentally determined relative reactivities of their K regions.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050511
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  • 9
    Digitale Medien
    Digitale Medien
    The generalized separated electron pair model. II.Taken in part from a thesis submitted to the University of Toronto in partial fulfilment of the requirements for the Ph.D. degree. An application to NH4+, NH3, NH2-, NH2- and N3- (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 605-635 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The Separated Electron Pair (SEP) model (Strongly Orthogonal Geminals) and methods for its systematic extension has been applied to the series: NH4+, NH3, NH2-, NH2- and N3-. On going from NH4+ to N3-, the SEP model, in its most general form, recovers 85-75% of the intrapair correlation energy and 60-55% of the interpair correlation energy obtainable with the given basis set. The best wave functions for each species recovered about 45-50% of the total empirical correlation energy which is expected to be very close to the basis set limit. It was apparent that the SEP model yields a set of one-electron functions that are very useful for further improvement of the wave function. This fact apparently remains true even when the SEP model itself gives very poor energies.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050603
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  • 10
    Digitale Medien
    Digitale Medien
    Theory of intermolecular forces. I. On the inadequacy of the usual Rayleigh-Schrödinger perturbation method for the treatment of intermolecular forces (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 273-296 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The problem of intermolecular interaction is examined by using spatial wave functions and the theory of permutation groups. In the special case of interacting 2-electron systems it is proven that the Rayleigh-Schrödinger perturbation method, when starting from the ground state of the unperturbed system, could only give the physically inadmissible mathematical ground state of the complex (totally symmetric spatial eigenfunction). Then this property is considered in the case of arbitrary interacting systems and a general proof is proposed. From these results a general explanation of the inadequacy of the Rayleigh-Schrödinger expansion for the treatment of short range intermolecular interaction is proposed.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050304
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  • 11
    Digitale Medien
    Digitale Medien
    Optimized linear combinations of simple exponentials for atomic systems (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 319-333 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Hartree-Fock wave functions for the He and Be isoelectronic sequences of ions are calculated using orbitals which are linear combinations of simple exponential functions. By a full optimization of the exponents and coefficients close approximations to the HartreeFock energies were obtained. To the same order of accuracy the resulting Hartree-Fock orbitals require fewer basis functions than used previously. A number of difficulties which arise in the numerical procedures as the size of the basis set is increased are analysed in detail. Similar results are obtained for the Li sequence using the Unrestricted HartreeFock method with and without projection.
    Zusätzliches Material: 7 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050307
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  • 12
    Digitale Medien
    Digitale Medien
    Self consistent molecular orbital calculations on polyatomic molecules: Gaussian approximation for two-electron integrals (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 497-503 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A MO-LCAO-SCF treatment is performed on water, ammonia and methane using a recently proposed approximate method.The procedure is found capable of predicting total and orbital energies in close agreement with the results of accurate computations using double ζ basis sets of Slater type orbitals.A comparison is made with the results of similar approximate ab initio procedures.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050503
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  • 13
    Digitale Medien
    Digitale Medien
    Poisson equation for molecular exchange, hybrid and coulomb electron repulsion integrals (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 505-512 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The various multicenter exchange, hybrid and Coulomb electron repulsion integrals that occur in molecular quantum mechanics are shown to satisfy a Poisson equation in which an overlap integral plays the role of a source distribution function. Two-, three-and four-center exchange integrals arise from four-center source functions; two- and three-center hybrid integrals arise from three-center distributions; and one- and two-center Coulomb integrals have two-center sources.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050504
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  • 14
    Digitale Medien
    Digitale Medien
    Natural orbital iterations for the ground state of nitric oxideThis work has been partially supported by Grant No. AF-AFOSR-69-1714 from the Air Force Office of Scientific Research. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 539-548 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A method for the use of natural orbital iterations in limited CI calculations is discussed. This method is then applied to the ground X2II state of the nitric oxide molecule at its experimental equilibrium internuclear separation to yield the total energy, dipole moment, spin densities at each nucleus, and approximate natural spin orbitals for this molecule.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050507
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  • 15
    Digitale Medien
    Digitale Medien
    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971) 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050601
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  • 16
    Digitale Medien
    Digitale Medien
    Time-dependent quantum theory I. An absorber in an intense radiation field (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 13-34 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A function analogue of the formal operator theory of Goldberger and Watson for the decay of prepared states is developed with a modification that permits treatment of degenerate, interacting intermediate states. The theory is applied to the problem of absorption of radiation by an absorber in a very intense monochromatic beam. In particular, a simple two-level absorber in a resonant monochromatic beam of sufficient intensity to induce transitions from the ground state at a rate exceeding the spontaneous emission rate from the excited state, but still lying well below the optical frequency characterizing the transition, is investigated with the conclusion that the absorption cross-section falls off with the one-half power of the incident intensity. Conditions for the possible experimental verification of this result are presented.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050103
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  • 17
    Digitale Medien
    Digitale Medien
    A computational form for löwdin's alpha functionPart of this work was performed at the University of California, Riverside, where it was supported by a grant from the National Science Foundation. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 111-113 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050108
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  • 18
    Digitale Medien
    Digitale Medien
    On the theory of electron correlation in atoms and molecules: Relation between cluster expansion theory and the correlated wave functions method (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 119-130 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A relation between the cluster expansion theory of many electron wave functions and the correlated wave functions method is established. In this way, the theoretical basis of the method is elucidated and the approximations involved in its application become apparent. General forms of the correlated wave function, differing in certain important respects from that form usually assumed, are derived.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050202
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  • 19
    Digitale Medien
    Digitale Medien
    Analysis of reduced density matrices in the coordinate representation. II. The structure of closed-shell atoms in the restricted Hartree-Fock approximationThis work was supported in part by Research Grant GP-7910 from the National Science Foundation. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 189-214 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The electron density and the Fermi hole of the ground states of the atoms He, Be, Ne, Mg, Ar, Ca, Zn, and Kr are studied in the restricted Hartree-Fock approximation. The use of single Slater-type orbitals for the free atoms is also discussed.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050206
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  • 20
    Digitale Medien
    Digitale Medien
    Time-Dependent quantum theory. IV. Effect of lattice relaxation on the optical spectra (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 221-234 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The absorption and emission spectra of a diatomic “molecule” connected to an unstrained linear crystal are calculated for the circumstance where the diatomic undergoes a change of equilibrium internuclear separation in the electronic transition. The expansion (or contraction) of the diatomic results in a frequency dependent line-width in the customary Lorentzian expression, and is manifested in the absorption spectrum as an asymmetric tailing to the blue, and in the emission spectrum as an asymmetric tailing to the red. The interaction of the diatomic with the lattice also produces a blue-shift of the absorption spectrum and a red-shift of the emission spectrum. An important consequence of the asymmetry is the apparent loss of integrated intensity of the line. The striking similarity, both in the width and the over-all shape, of the emission line calculated here with those observed in the Vegard-Kaplan band of N2 dissolved in rare gas crystals is discussed.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050208
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  • 21
    Digitale Medien
    Digitale Medien
    The optimum projection technique in many-electron treatmentsSupported by the National Research Council of Canada. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 297-309 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The optimum projection technique is the determination of the best function in the space spanned by a set off f(N, S) linearly independent antisymmetric space-spin eigenfunctions of S2 obtainable from a spatial function made of a product of N-independent orbitals. This is formulated in the spin-free framework. We consider several sets of predetermined orbitals for the lithium 2S state. Both the energy and spin-density are determined for each optimum projected function. The behavior of certain results is explained in terms of the “closeness” of the ls and ls′ split-shell core orbitals.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050305
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  • 22
    Digitale Medien
    Digitale Medien
    On the energy difference between the lP and 3P states of the beryllium isoelectronic sequence (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 335-357 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Wave functions of the 1S (ground state), 3P and 1P states for the beryllium isoelectronic sequence have been obtained in various approximations.The HF 2p orbitals for the 1P and 3P states are similar except for Be, where the 2p orbital is quite diffuse for the 1P state.The difference between the experimental E(1P) - E(3P) and the HF E(1P) - E(3P) is 0.62 eV for Be and 1.17 ∼ 1.40 eV for B+ ∼ F5+. The disagreements are attributed to the correlation effects between the 2s and 2p electrons. This is confirmed by ci calculations.It is shown that a limited basis SCF calculation reproduces the above feature of the HF results if we treat the orbital exponents as the variational parameters. The use of the Slater values for the orbital exponents is shown to be inadequate especially for the Be 1P state.The conclusions of this paper will be useful for discussing the V-T separations of H2 and C2H4.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050308
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  • 23
    Digitale Medien
    Digitale Medien
    The electronic correlation problem and loge localization (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 395-409 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The model of complete loge localization is employed here to develop a practical method for handling correlation effects in atomic and molecular many electron systems. Intraloge correlation is dealt with by an independent variational treatment of pair functions which are continuous and vanish outside a given loge. It is shown that in the context of the model it is possible to compute pair correlation energies for localized single and double bonds in molecules by evaluating only modified atomic integrals. We bypass in this manner the evaluation of multicenter integrals necessary in other formalisms. In addition, the corrections to the model are discussed and in particular it is shown that part of the interloge correlation effects are already described by the loge localized wave function.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050405
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  • 24
    Digitale Medien
    Digitale Medien
    High orders corrections to the Van der Waals-London forces. II. Interaction of two molecules with isotropic polarizabilities (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 455-467 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The infinite summation of intermolecular ring diagrams is extended to any pair of interacting molecules with isotropic polarizabilities. The calculation no longer requires the use of a minimal basis set. The polarizabilities α,α′ may be factorized at all orders, and an expression is derived, which gives modified Van der Waals energies. For heavy atoms the series converges if αα′/R6 is smaller than 1, R being the interatomic distance. This inequality is easily satisfied for the Van der Waals distances, and in practice the correction due to the high orders of the perturbation expansion remains weak. The role of the EPV diagrams and the connection with a configuration interaction treatment are discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050408
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  • 25
    Digitale Medien
    Digitale Medien
    A theoretical investigation of the singly excited two-electron atomic states 1s2s3S and 1s3s3S (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 583-598 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The singly-excited two-electron states 1s2s 3S and ls3s 3S have been investigated by means of the variational perturbation theory procedure. The wave functions have been constructed as linear combinations of Hylleraas terms with hyperbolic factors in t, and the results obtained by carrying the computations through to 10th perturbation order and with 36(37)- 57(58)- and 85(86)-term basic sets, respectively, are reported. These results compare favourably with the corresponding best values from previous conventional variational calculations.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050512
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  • 26
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    Digitale Medien
    A self-consistent variation-perturbation theory for open shell atomic systems: Calculation of polarizabilities and shielding factors (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 637-646 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In this paper a fully coupled variation-perturbation theory has been introduced for handling open-shell atomic systems in the presence of static perturbations. The static dipolar and quadrupolar polarizabilities and shielding factors for Li, Be+, B2+, B, C+, Na and Al have been calculated and compared with available results. Important sources of discrepancies in previous calculations of shielding factors have been noticed and critically examined. The dipolar shielding factors calculated in this paper show satisfactory agreement with the theoretical N/Z ratio. In the absence of any theoretical test for the quadrupolar shielding factor, the accuracy of the calculations of γ∞, should be judged in the light of the accuracy of the corresponding β∞ values.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050604
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  • 27
    Digitale Medien
    Digitale Medien
    High orders corrections to the Van der, Waals-London forces. I. A model problem: Two interacting hydrogen molecules is the minimal basis set (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 435-453 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The classical intermolecular Rayleigh-Schrödinger perturbation expansion is used with a finite basis of simple products of single determinants. For two hydrogen molecules with a minimal basis set, one shows that the ring and ladder diagrams dominate the perturbation series. The contributions of the purely intermolecular convex and concave ring diagrams are summed at all orders. The mixed ladder-ring diagrams are also included. The series converges if the norm of the first order perturbed wave function is smaller than ½. The summation multiplies the Van der Waals-London forces by an explicit factor.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050407
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  • 28
    Digitale Medien
    Digitale Medien
    Announcements (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 475-475 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050410
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  • 29
    Digitale Medien
    Digitale Medien
    Increased-valence formulae and the bonding of oxygen to haemoglobin (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 479-495 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The molecular orbital configuration for the ground-state of O2 generates the valence formula . “Increased-valence” formulae for triatomic and polyatomic molecules have been developed recently. In them, more electrons participate in bonding than is possible for the familiar valence-bond formulae. Using oxyhaemoglobin as an example of an oxygen carrier, various increased-valence formulae are generated for the FeO2 groups. In the low-energy formulae, the iron is bonded to the above valence formula for O2. Therefore, in contrast to the bonding schemes of Pauling and Coryell, Griffith and Weiss, little reorganization of O2 need occur on formation of HbO2. This conclusion is independent of the mode of co-ordination of iron to the O2.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050502
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  • 30
    Digitale Medien
    Digitale Medien
    Bounds to second-order perturbation energies (particularly dispersion) for excited states (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 525-537 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Upper and lower bound expressions are derived to the second-order energy relating to an unperturbed degenerate excited state in those cases where both the first-order energy and the off diagonal matrix elements in the secular equation vanish, making use of the partitioning technique, operator inequalities and inner projection approach. These expressions, which involve an arbitrary basis, are then developed to yield reasonably good bounds to van der Waals dispersion energies for systems of the type H (first excited state)  -  other atom b (ground state). The particular choice of basis used in the development yields the latter bounds easy to evaluate by expressing them in terms of the ground state sum rule values, S(k) of atom b. This same choice is also utilized in Lindner and Löwdin's expressions [1] to obtain bounds to systems of the type H (ground state)  -  other atom b (ground state) that are comparable to those found by other more elaborate semi-empirical methods.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050506
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  • 31
    Digitale Medien
    Digitale Medien
    Frequency distribution of radiation emitted from excited atomic systemsThis research was supported in part by ARPA under contract AF30(602)-4277. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 565-574 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: General expressions for the time-dependent probability amplitudes of the quantum states of two arbitrary, interacting atoms are calculated when one atom is initially in an excited p state and the other atom is in an s ground state. The lifetimes of the excited states and the line shape of the emitted radiation are obtained as functions of both the atomic separation and the energy difference between the excited states of the two atoms. The emission line shape is shown to be doubly peaked and to agree with the line shape of the radiation scattered by a system of two interacting atoms. The expressions for the lifetimes of the excited states are found to be identical to those obtained for the radiation scattering situation.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050510
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  • 32
    Digitale Medien
    Digitale Medien
    Origin of the irrational part contained in the angular numerical factors of matrix elements of the Coulomb operator (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 599-603 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: By means of second quantization formalism and angular momenta coupling techniques, we show the reason why the irrational part of the coefficients of the Slater integrals Rk(ab, cd) in the expression \documentclass{article}\pagestyle{empty}\begin{document}$ (\Psi |\sum\limits_{i 〈 j} {e^2 /r_{ij} |\Psi } ') $\end{document} is common to all values of k, a, b, c, d, and depends only on (Ψ∣ and ∣Ψ′).
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050602
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  • 33
    Digitale Medien
    Digitale Medien
    Symmetry properties of one- and two-electron molecular integrals (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 657-668 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The maximum numbers of distinct one- and two-electron integrals that arise in calculating the electronic energy of a molecule are discussed. It is shown that these may be calculated easily using the character table of the symmetry group of the set of basis functions used to express the wave function. Complications arising from complex group representations and from a conflict of symmetry between the basis set and the nuclear configuration are considered and illustrated by examples.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050606
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  • 34
    Digitale Medien
    Digitale Medien
    Continuous degeneracy and energy-localization of molecular orbitalsWork performed in the Ames Laboratory of the US Atomic Energy Commission, Contribution No. 2871. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 683-697 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The energy-localization method is examined for continuous degeneracy using a grouptheoretic approach. Conditions for the degenerate orbitals are obtained and an enumeration of symmetry groups where continuous degeneracy may occur is given. It is found that the orbitals may be equivalent under operations not contained in the total symmetry group. An alternative explanation for the free rotation of the lone pairs in F2 is offered.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050608
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  • 35
    Digitale Medien
    Digitale Medien
    Announcement (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 115-115 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050109
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  • 36
    Digitale Medien
    Digitale Medien
    Theoretical study of a 1 : 1 complex between quinone and hydroquinone (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 101-110 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The Variable Electronegativity Pariser-Parr-Pople method has been successfully applied to calculate the potential energy curve for the formation of a 1: 1 complex between quinone and hydroquinone. A consistent evaluation of core and electronic repulsion integrals is important to obtain a meaningful curve. A computationally simple procedure has been suggested for separating interactions due to electron exchange between the components from other intermolecular interactions. In agreement with experimental deductions the preferred configuration for the quinone-hydroquinone complex is found to be one in which the molecules are in parallel planes with their C - O bonds parallel. The equilibrium separation between the molecular planes is found to be 2.3 Å and the stabilization energy in this position is 1.2 eV. In this equilibrium position forces due to electron exchange constitute the major contributing factor to the stability of the complex.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050107
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  • 37
    Digitale Medien
    Digitale Medien
    Padé approximants to physical properties via inner projectionsSponsored in part by the Swedish Natural Sciences Research Council and in part by the Air Force Office of Scientific Research (OSR) Through the European Office of Aerospace Research (OAR) United States Air Force under Grant EOOAR-70-0073. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 131-156 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The [N, M] Padé approximants to functions formally associated to power series expanssions are expressed in terms of expectation values of inverse matrices. These formulae, which can be derived by the inner-projection technique, lead to a simple analysis of the properties of serveral approximation methods and their inter-relationships, in particular Gaussian integration, continued factorization and Padé approximations, which are of current interest in the calculation of physical properties. A relation with Fredholm integral equations and expansions of the resolvent is also discussed.The use of operator inequalities in a systematic fashion is particularly convenient when both the function being approximated and the coefficients of the power series have physically meaningful expressions as moments of operators.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050203
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  • 38
    Digitale Medien
    Digitale Medien
    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971) 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050301
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  • 39
    Digitale Medien
    Digitale Medien
    A perturbed generalized eigenvalue equation for the helium atom. II (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 387-394 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The Schrödinger equation for helium is written as a generalized eigenvalue equation which is solved for the ground state using perturbation theory. Two zero order equations are used and defined implicitly by specifying their eigenvalues and eigenfunctions. In both cases the eigenfunctions are taken to be the complete discrete set of products of eigenfunctions of the generalized eigenvalue equation for the hydrogen atom. To complete the definition the zero order eigenvalues are needed and two different intuitive choices are made. In the better of our two calculations an energy of -2.9014 a.u. is obtained for helium using the perturbation theory to second order.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050404
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  • 40
    Digitale Medien
    Digitale Medien
    On the Mavroyannis-Stephen relativistic long-range interaction energy term between optically active molecules (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 469-473 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The relativistic long-range intermolecular interaction energy term of Mavroyannis and Stephen is estimated for some amino acids by using optical rotatory dispersion data and for hexahelicene by using theoretical values of excitation energies and rotational strengths. The result shows that the interaction energy may be significant for the interaction between some essentially dissymmetric chromophores such as hexahelicene, but that it is unimportant for other cases.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050409
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  • 41
    Digitale Medien
    Digitale Medien
    A note on the theory of interatomic long-range forces (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 478-478 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050412
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  • 42
    Digitale Medien
    Digitale Medien
    Self-consistent calculation of excited 3P state wave functions of atoms (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 647-655 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A variation perturbation method in the Hartree-Fock scheme has been described to calculate excited 3P state wave functions of atoms. The starting wave functions are obtained from a study of the singularities in the dynamic polarizability calculation [1]. The 23P, 33P and 43P states of He, Li+, Be2+, B3+ and C4+ are studied. The results obtained are in satisfactory agreement with experimental values and with other accurate theoretical estimates.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050605
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  • 43
    Digitale Medien
    Digitale Medien
    A comment on the super-secular-equation in a symmetry adapted basis (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 699-702 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The super-secular-equation has been introduced by Löwdin to discuss the Schrödinger equation in terms of a linearly dependent basis. The method is shown to be particularly simple when the basis is a symmetry adapted one. By expanding the secular equation a formula giving a good estimate of the eigenvalue is obtained.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050609
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  • 44
    Digitale Medien
    Digitale Medien
    Electronic absorption spectra for free hydrazyl radicals, their ionic forms and initial hydrazines (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 513-524 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The results of the calculations of π-π* transition energies of some free hydrazyl radicals, their ionic forms and initial hydrazines by the SCF-MO-LCAO method with restricted configuration interaction are presented. The comparison of the data obtained with the electronic spectra experimentally found, revealed that the absorption of radical solutions in the visible area was due to the electronic structure of radical molecules, the contribution of ionic forms to the absorption being negligible.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050505
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  • 45
    Digitale Medien
    Digitale Medien
    Perturbational calculation of the exchange forces in the two lowest states of the hydrogen molecule (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 85-99 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The interaction energies in the ground (X1Σg+) and the first excited (b3Σu+)states of the hydrogen molecule were calculated using the modified Jansen and Byers Brown perturbation method. Calculations were performed for nine values of the internuclear distance R in the range 5 a.u. ≦ R ≦ 9 a.u. The present results were compared with the interaction energies calculated by four other perturbation methods as the expectation values of the H - E0 operator with the function accurate up to the first order. The results show that the method can give satisfactory values of the interaction energies.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050106
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  • 46
    Digitale Medien
    Digitale Medien
    Analysis of reduced density matrices in the coordinate representation. I. Definitions and basic formulasThis work was supported in part by Research Grant GP-7910 from the National Science Foundation. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 177-187 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The probability interpretation of density matrics is reviewed and certain quantities suggested for study by means of diagrams. The case of a “spin-symmetric ensemble” is further discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050205
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  • 47
    Digitale Medien
    Digitale Medien
    On a formula of Braun and Rebane for variational bounds to overlap (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 215-220 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A recent formula of Braun and Rebane for variational bounds to overlap is shown to be closely related to the methods of Rayner and of Weinhold for the same problem, and is extended to give upper and lower bounds to overlap in both ground and excited states.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050207
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  • 48
    Digitale Medien
    Digitale Medien
    Computation of LCAO wave functions for ground states of polymers and solids (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 67-84 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The LCAO form of the Hartree-Fock method is discussed in its application to crystals. General formulae are given for obtaining Fourier coefficient of electronic density (in direct space) as well as of the band structure (in momentum space). Finally, it is shown that in its LCAO form, Slater-Hartree-Fock equations are very simple and that this method is of interest for numerical applications. Special integrals occurring in this formalism are evaluated for a Gaussian basis in the last part of this paper.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050105
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  • 49
    Digitale Medien
    Digitale Medien
    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971) 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050201
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  • 50
    Digitale Medien
    Digitale Medien
    Configuration interaction study of X-ray and fast electron scattering factors for light atomic systems (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 157-175 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A study of X-ray and fast electron scattering by light atoms and ions has been carried out in the first Born approximation. Coherent and incoherent scattering factors calculated with configuration interaction wave functions are compared with those obtained with Hartree-Fock wave functions. These configuration interaction wave functions involve only L-shell correlation. It is shown that the changes in the coherent scattering factors due to configuration interaction are not negligible and that the electron correlation effects on the incoherent scattering factors are important. Tables of coherent and incoherent scattering factors for light atomic systems are given.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050204
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  • 51
    Digitale Medien
    Digitale Medien
    Theta-Function overlap approximation applied to the energy of cyclic polyenes (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 235-238 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050209
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  • 52
    Digitale Medien
    Digitale Medien
    Effect of semi-empirical parameters on the triplet energy levels and triplet-triplet transition in benzene (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 265-272 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Triplet energy levels and triplet-triplet transition in benzene have been calculated semi-empirically by considering CI up to and including doubly excited configurations and using various values of the core resonance and electron repulsion integrals. The usual method of calibrating β (core resonance integral) from one of the observed transitions in the semi-empirical methods is critically examined with respect to the triplet levels of this molecule. Semi-empirical parameters are found to have a pronounced effect on the energy of the triplets and the triplet-triplet transitions; but the intensities of such transitions are quite insensitive to the choice of such parameters.Numerical results show several 3B1u → 3E2g transitions of various intensities. Out of these, the transitions which correspond energetically to the observed triplet-triplet bands are found to have low intensity. Some strong triplet-triplet bands are predicted in the far ultra violet region.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050303
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  • 53
    Digitale Medien
    Digitale Medien
    Many-electron problems III scaling of the density distributions and the potential fields (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 311-317 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The Hellmann-Feynman theorem has been used to prove some energy relations. In this paper it is shown that in a scaled co-ordinate system both the charge density and the potential field of neutral atoms may be scaled so that the corresponding scaled quantities are independent of the atomic number. In the proof the momentum theorem of real functions is used.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050306
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  • 54
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    Digitale Medien
    Correlation problems in atomic and molecular systems IIISee [1] for Parts I and II.. Rederivation of the coupled-pair many-electron theory using the traditional quantum chemical methodstSee [2].Part of this work was carried out at the Institute of Physical Chemistry, Czechoslovak Academy of Sciences, Prague, Czechoslovakia. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 359-379 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The equations of the coupled-pair many-electron theory (CPMET) for the closed shell systems are rederived both in the spin-orbital and orbital forms without the use of second quantization, Wick's theorem or the technique of Feynman-like diagrams. Only the Slater rules are used for the calculation of necessary matrix elements. A comparison with earlier papers shows clearly the usefulness and conceptual simplicity of the mathematical methods of quantum field theory both in the derivation of the CPMET, in spin-orbital form, and in the process of excluding spin variables.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050402
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  • 55
    Digitale Medien
    Digitale Medien
    Ab initio calculation of electronic states of the ions H4+ and H5+ (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 669-682 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Electronic state calculations for the ions H4+ (with symmetries D4 and C2v) and H+5 (with symmetries D5 and D2d) are made using the valence-bond method. All the configurations obtained from the given set of 1s-functions of Slater type are taken into account. Space functions are used throughout the computation (“spin-free quantum chemistry”). Preliminary quasidiagonalization of the secular equation is implemented by the construction of the multiplet eigenfunctions 2S+1Γ(α) from the initial variational functions. The results of the calculations are as follows: the ion H+4 is unstable, the ion H+5 is stable with equilibrium nuclear conformation of symmetry D2d and with the energy of dissociation into H+3 and H2 near 4 eV.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050607
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  • 56
    Digitale Medien
    Digitale Medien
    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971) 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050401
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  • 57
    Digitale Medien
    Digitale Medien
    The isotropic invariants of fifth-rank cartesian tensors (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 381-386 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An orthonormal set of irreducible fifth-rank tensors having the required permutation symmetry is constructed. Various problems not encountered in the analogous problem for tensors of ranks two, three, four and six are discussed.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050403
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  • 58
    Digitale Medien
    Digitale Medien
    Masthead (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971) 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050101
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  • 59
    Digitale Medien
    Digitale Medien
    Time-dependent quantum theory II. Absorption of light by dimers: Quantum theory and classical analogy (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 35-65 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The quantum theory of light absorption by a pair of neighboring absorbers is developed in the point dipole approximation for the circumstance where excited states decay only by radiative damping. Comparison with classical local field theories, in which the monomers are represented by constant, frequency-dependent complex polarizabilities, shows that these local field theories are valid for non-harmonic absorbers only in the weak interaction limit, and only when there exist no states with both monomers simultaneously excited (e.g. one excited vibrationally, the other electronically) that are nearly degenerate with the single excitation states and also connected to them by appreciable transition moments. Failure of the local field theories is, thus, shown to be a consequence of the non-harmonic nature of real absorbers.Using a general relation between the level-shift function and complex polarizability, a recipe is formulated for calculating the complex polarizability and spectrum of a dimer.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050104
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  • 60
    Digitale Medien
    Digitale Medien
    A generalization of kinetic data on sulphite oxidation systems (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 353-369 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Kinetic data of the reaction between sulphite ions and dissolved oxygen depend on the purity of sulphite used. Thus it is adequate to determine them for each batch and concentration of sulphite used. Besides the dependence of reaction rate constants on catalyst concentration, it is usually also required to know their dependence on pH and on temperature. Both quantities can change to a great extent especially in absorption apparatus in which high sulphite conversion occurs. They profoundly influence the value of the reaction rate constant. To get a complete picture of the influence of these three quantities without repeating extensive kinetic measurements for every kind and concentration of sulphite used, a method for obtaining information on the influence of all three quoted quantities in the range of values of interest for application is presented.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130303
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  • 61
    Digitale Medien
    Digitale Medien
    A comparative study of immobilized amyloglucosidase in a packed bed reactor and a continuous feed stirred tank reactor (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 337-352 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The catalytic activity of amyloglucosidase covalently attached to DEAE-cellulose was studied in a packed bed reactor and a continuous feed stirred tank reactor (CSTR) for the reaction maltose → glucose. At low flow rates mass-transfer limitations in the bed reactor lead to lower conversions for this reactor compared to the CSTR. Simple theoretical expressions for these reactors were compared with the experimental results. There are significant differences between the kinetic parameters and pH profile of the immobilized and free enzyme. The immobilized enzyme also showed greater stability at 50°C than did free amyloglucosidase. The temperature dependence of the reaction rate was the same for immobilized and free enzyme.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130302
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  • 62
    Digitale Medien
    Digitale Medien
    Some difficulties in fitting dynamic models to experimental transient data in continuous culture (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 451-452 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130312
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  • 63
    Digitale Medien
    Digitale Medien
    “Loading velocity” in aerobic biological waste treatment systems (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 449-450 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130311
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  • 64
    Digitale Medien
    Digitale Medien
    Masthead (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971) 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130401
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  • 65
    Digitale Medien
    Digitale Medien
    Apparatus for continuous, large-volume suspended cell cultivation (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 457-470 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A 30-liter apparatus for growing cells continuously is described. Samples are taken automatically, thus obviating one of the main causes of contamination. In order to eliminate the continuous introduction of a gas stream, the pH was kept constant by means of the injection of NH4OH or NaOH. Under these circumstances, and by means of the two methods of agitation described - rotary and “by Vibromixer” - a quantity of cells of approximately 4 × 1010 is harvested every 48 to 72 hr.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130402
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  • 66
    Digitale Medien
    Digitale Medien
    Sequential 11α-hydroxylation and 1-dehydrogenation of 16α-hydroxycortexolone (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 503-515 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Two-step microbial transformation of 16α-hydroxycortexolone to its 1-dehydro-11α-hydroxy derivative, without isolating an intermediate, was achieved with an overall yield of 72% of product at a steroid substrate concentration of 3 mg/ml. The process included formation of the cycloborate complex of the substrate, hydroxylation of the borate complex with a suspension of Aspergillus ochraceus mycelium in phosphate buffer, and dehydrogenation of the 11α-hydroxylated intermediate with acetone-dried Arthrobacter simplex cells. The desired product was then obtained by breaking the resultant borate complex through acidification.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130405
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  • 67
    Digitale Medien
    Digitale Medien
    A radiometric method for determination of the oil drop size distribution in hydrocarbon-water systems (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 685-689 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130508
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  • 68
    Digitale Medien
    Digitale Medien
    Masthead (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971) 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130301
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  • 69
    Digitale Medien
    Digitale Medien
    Continuous synchronous culture of Tetrahymena pyroformis (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 657-662 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Tetrahymena was continuously cultivated in a series of stirred tank reactors with recycle. By holding part of the reactor train at a higher temperature than the remainder a synchronizing influence was introduced into the cells' environment. The system resulted in division occurring preferentially in a small contiguous group of the reactors, this effect being observed in both the number of cells found in each reactor and also their size distribution.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130506
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  • 70
    Digitale Medien
    Digitale Medien
    Deep-tank culture of blue-green algae in H2O and D2O (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 779-793 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A 160-liter stainless steel algal growth tank has been constructed and has been used essentially continuously for over three years. Filamentous and unicellular blue-green algae as well as a photosynthetic bacterium have been cultured using both ordinary and heavy water (99.8 atom % 2H). By using a recycling technique, yields as high as 25 g/liter of 2H2O have been obtained.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130605
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  • 71
    Digitale Medien
    Digitale Medien
    The use of methane for production of bacterial protein (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 49-62 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Single cell protein production was studied in a mixed bacterial culture grown in methane using batch and continuous culture techniques. Overall productivity was found to be higher in the continuous culture which gave a maximum productivity value p = 0.15 g/l/h. Methane and oxygen were consumed in the relation 1 : 1.7. Yield coefficients for methane, oxygen, and ammonium chloride were YCH4 = 0.90, YO2 = 0.26, and YNH4Cl = 0.14. The crude protein content of the biomass was 71%.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130104
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  • 72
    Digitale Medien
    Digitale Medien
    Hydrocarbon fermentations using Candida lipolytica. I: Basic growth parameters for batch and continuous culture conditions (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 741-760 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Candida lipolytica (strain ATCC 8661) was grown on a simple defined medium with n-dodecane as sole carbon source under batch and continuous fermentation conditions. The composition of cellular material recovered from the fermentations, the oxygen demand of the cells, and the effect of operating conditions on cell growth were evaluated experimentally. These basic data are presented and discussed.
    Zusätzliches Material: 16 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130603
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  • 73
    Digitale Medien
    Digitale Medien
    Response of continuous cultures to stimuli in glucose feed rate and dilution rate (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 815-824 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The response of continuous cultures of yeast was investigated following step disturbances in glucose feed rate and dilution rate.The responses of the culture to the stimuli were oscillatory. The oscillatory responses were explained in terms of cell synchrony which was induced by the step change. An understanding of continuous cultures to stimuli was made possible with an appreciation of the inherently oscillatory events occurring in the single cell cycle between one mitosis and the next. Step changes in glucose feed rate and dilution rate induced a partial synchrony, which enabled the inherently oscillatory behavior of the individual cells to be made observable in the culture as a whole.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130607
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  • 74
    Digitale Medien
    Digitale Medien
    The response by microorganisms to steady-state growth in controlled concentrations of oxygen and glucose. II. Saccharomyces carlsbergensis (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 63-75 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The growth of Saccharomyces carlsbergensis in continuous culture has been studied when dissolved oxygen and glucose concentrations were held constant at a series of steady-state levels. Both oxygen and glucose controlled the degree of aerobic metabolism and of ethanolic fermentation. When the glucose uptake rate was low (between 1.2 and 2.8 mmoles per hour per gram of yeast) the relative distribution of glucose between ethanolic and aerobic fermentation was sensitive to oxygen: when dissolved oxygen was near to saturation, glucose metabolism was 0.98 aerobic; when dissolved oxygen was 0.01 saturated, 0.8 of intake glucose metabolism was by ethanolic fermentation. On the other hand when glucose intake was high (between 7.6 and 18.2 mmoles) metabolism was predominately by ethanolic fermentation even when dissolved oxygen concentration was at saturation. The extent, to which catabolism proceeded by an anaerobic or aerobic pathway, as judged by ethanol production, was controlled more by the uptake of glucose than of oxygen.
    Zusätzliches Material: 5 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130105
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  • 75
    Digitale Medien
    Digitale Medien
    Quantitative ether extraction of acidic fermentation products (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 151-155 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130111
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  • 76
    Digitale Medien
    Digitale Medien
    Preliminary experiments on spinning bacterial proteins into fibers (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 147-150 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130110
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  • 77
    Digitale Medien
    Digitale Medien
    Effect of pH on the growth cycle of HeLa cells in batch suspension culture without oxygen control (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 471-492 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: HeLa cells have been cultured at different controlled pH levels in batch suspension culture with open gas phase. Continuous monitoring of the dissolved oxygen tension throughout the culture cycle reveals a characteristic pattern of variation which correlates with various aspects of growth and carbohydrate metabolism. The effect of pH, size, and physiological state of the inoculum on this pattern have been determined, and the results are discussed in terms of a theoretical respiratory rate equation.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130403
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  • 78
    Digitale Medien
    Digitale Medien
    The effects of glucose and oxygen on the cytochromes and metabolic activity of yeast batch cultures. I. Saccharomyces spp. (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 1-16 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Saccharomyces cerevisiae and Saccharomyces carlsbergensis were grown in batch culture with and without oxygen control.The concentrations of A-, B- and C-type cytochromes of both yeasts were dependent on the oxygen concentration during growth as well as on the initial glucose concentration of the growth medium. S. cerevisiae cytochromes were maximal after growth in low glucose and low oxygen; S. carlsbergensis cytochromes were maximal after growth in low glucose and high oxygen. Except when glucose was in very low concentration, its catabolism by S. carlsbergensis was directed predominantly towards ethanolic fermentation regardless of the oxygen concentration. Growth rate, total cell mass and yield were maximal, and anabolism was closely balanced with catabolism, when glucose and oxygen of S. carlsbergensis cultures were both high. Under these conditions neither catabolism, respiratory or ethanolic, nor glucose uptake were maximal.
    Zusätzliches Material: 7 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130102
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  • 79
    Digitale Medien
    Digitale Medien
    Utilization of cellulose from waste paper by Myrothecium verrucaria (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 77-97 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Extensive screening studies on cellulolytic bacteria and fungi led to the selection of Myrothecium verrucaria as the organism producing the maximum rate of protein biosynthesis from ball-milled newspaper. Studies in aerated stirred-jar fermentors were carried out to determine the conditions for maximum protein synthesis rate and maximum final protein concentration. The optimum aeration rate was 250 to 374 mM of oxygen at 300 to 400 rpm stirring rate. The pH optimum was broad, from 3.9 to 6.5. Urea at 0.03% and yeast autolysate at 0.1% stimulated growth rate and protein production. The maximum rate of protein biosynthesis and the maximum protein yield were 0.3 g/liter/day and 1.42 g/liter, respectively, from medium G3 with 4% ball-milled newspaper. The final product, obtained by evaporation of the total culture, was 33.7 g from one liter of medium which originally contained 40 g of ball-milled newspaper and 11.3 g of other dissolved materials. The protein content of this final product was 3.3 g, calculated from total organic N × 6.25 or 1.42 g calculated from the biuret method. Both the synthesis rate and the final cell yield are below those obtainable by growing Fungi Imperfecti, yeasts or bacteria on soluble materials such as glucose.
    Zusätzliches Material: 18 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130106
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  • 80
    Digitale Medien
    Digitale Medien
    Steady-state model for activated sludge with constant recycle sludge concentration (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 125-145 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: In a previous report it was concluded that steady-state operation of completely mixed reactors for growth of heterogeneous microbial populations, i.e., activated sludge processes, was extremely difficult to attain if maintenance of a constant sludge recycle ratio, c, was required, and equations were devised in which the concentration of cells in the recycle, xR, rather than the recycle ratio, was constant. In this report the equations are developed and computational analysis shows the effect on substrate and cell concentrations in the reactor of operational variables such as inflowing feed concentration, hydraulic recycle ratio, recycle sludge concentration, dilution rate, and the biological “constants” μm, ks, and Y. The stabilizing effect of operating with constant xR on the dilute-out pattern is shown.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130109
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  • 81
    Digitale Medien
    Digitale Medien
    Use of pH and pE measurements during methane biosynthesis (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 165-165 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130113
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  • 82
    Digitale Medien
    Digitale Medien
    Preparation of a NAD(H)-polymer matrix showing coenzymic function of the bound pyridine nucleotide (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 393-398 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: To a Sepharose gel the pyridine nucleotide NAD(H) has been bound using dicyclohexyl carbodiimide. In order to improve the steric availability of the nucleotide for added soluble enzymes such as dehydrogenases, a spacer molecule, ε-amino caproic acid, was inserted between the carbohydrate matrix and the nucleotide. The obtained preparation contained 56 μmoles NAD+/g dry polymer. The obtained matrix-bound NAD(H) was accepted as coenzyme by added lactate dehydrogenase. These preparations were still active after storage for several weeks at 4° C and could be used repeatedly without loss of activity. This represents the first necessary step taken in the preparation of compact closed systems consisting of “enzyme-coenzyme-coenzyme-regenerating enzyme” bound to individual polymer beads; such systems eliminate the need for continuous coenzyme addition.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130306
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  • 83
    Digitale Medien
    Digitale Medien
    Simulation of oxygen transfer in microbial slimes (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 569-579 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A model based on diffusion mechanisms accounts for oxygen transfer from flowing nutrient medium into a film of organisms in slime. Profiles of dissolved oxygen concentration are generated at distances downstream from the start of the slime. In these studies, the nutrient medium was assumed rich, thus the rate of oxygen transport limited microbial respiration. Parameter sensitivity tests were performed for flow rate, oxygen concentration in the medium, and mass transfer coefficients.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130410
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  • 84
    Digitale Medien
    Digitale Medien
    Stability of immobilized β-galactosidase on prolonged storage (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 589-589 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130413
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  • 85
    Digitale Medien
    Digitale Medien
    Controlled supply of trace amounts of oxygen in laboratory scale fermentations (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 619-628 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A detailed study of anaerobic yeast fermentations requires controlled addition of minor amounts of oxygen to the fermentor. A method for supplying small-scale fermentations with millimolar amounts of oxygen is described. The controlled addition is accomplished by diffusion of oxygen through silicone tubing carrying nitrogen to the fermentor. Sulfite values of the fermentation system are given for different gas velocities and lengths of silicone tubing. Two experiments are outlined in which this technique is applied and the possible energy yield from oxydative phosphorylation is discussed.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130503
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  • 86
    Digitale Medien
    Digitale Medien
    Effect of additives on mass transfer in turbine aeration (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 663-684 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Mass transfer coefficients and interfacial areas were determined for the aeration of aqueous solutions in a turbine agitated vessel. The mass transfer coefficients measured for water without additive and for sodium chloride solutions matched very well to measurements in the literature for air bubbles of the same diameter in free rise. Thus the only effect of agitation was to determine the bubble size which then in turn set the coefficient. Two surface active agents were studied: sodium dodecyl sulfate and Dow Corning Antifoam C. The rate of mass transfer increased with the former additive but decreased with the latter; however, the mass transfer coefficient was the exact same function of bubble diameter in both cases and the different rates are attributed to the quite different effects on interfacial area.
    Zusätzliches Material: 10 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130507
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  • 87
    Digitale Medien
    Digitale Medien
    Masthead (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971) 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130601
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  • 88
    Digitale Medien
    Digitale Medien
    Salting-out of enzymes with ammonium sulphate (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 713-718 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130513
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  • 89
    Digitale Medien
    Digitale Medien
    A continuous flow automatically recording respirometer (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 721-739 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A respirometer suitable for continuous operation over extended periods of time is described. Oxygen is supplied to the culture by the electrolysis of water. The quantity of oxygen produced by electrolysis within any specified time interval is automatically printed on a tape. This record is combined with a continuous recording of the concentration of dissolved oxygen entering and leaving the reactor to produce a mass balance for oxygen in the system. Details on respirometer construction and operation are presented.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130602
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  • 90
    Digitale Medien
    Digitale Medien
    Temperature relationship in continuous culture (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 795-813 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The steady-state and transient behavior of a chemostat-type continuous culture of Aerobacter aerogenes was investigated with special reference to temperature. Experimentally determined kinetic parameters of the fitted steady-state model were found to be strong functions of temperature. The transient response of the culture to a step change in temperature exhibited a dynamic lag whose magnitude depended on the nature and direction of step change.
    Zusätzliches Material: 14 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130606
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  • 91
    Digitale Medien
    Digitale Medien
    The cyclone column culture vessel for batch and continuous, synchronous or asynchronous, culture of microorganismsIssued as NRCC No. 12262. (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 865-876 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A simple inexpensive apparatus with a working volume of 10 liters of culture is described. Details of construction and procedures for operation of the cyclone column vessel are given. The vessel is self-contained, so that experimental parameters of temperature and aeration are individually controlled; homogeneous mixing and representative sampling of the culture, besides control of foam without need for antifoam, are obtained. The vessel may be used in single or multistage systems for aerobic or anaerobic cultivation of organisms in batch, chemostat, or phased cultures.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130610
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  • 92
    Digitale Medien
    Digitale Medien
    Variability in cell yield for heterogeneous microbial populations of sewage origin grown on glucose (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 113-123 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Values of cell yield collected over a period of eight years for heterogeneous populations of sewage origin acclimated to glucose in both batch and continuous culture were subjected to statistical analysis. The cell yield for this sole source of carbon (glucose) ranged from 36 to 88 per cent in batch culture, and 32 to 69 per cent in continuous culture. Because experimental conditions were known and well defined, the variability in cell yield is attributable to the ecological variation inherent in a heterogeneous population. The data presented demonstrate the futility of attempts to define Y for such populations as a precise theoretical constant dependent upon thermodynamic properties of the substrate.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130108
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  • 93
    Digitale Medien
    Digitale Medien
    Equipment for the automatic aseptic inoculation and sampling of microbial cultures (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 157-163 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Equipment has been designed and constructed for the automatic aseptic inoculation and sampling of microbial cultures. It enables fermentations to be started and samples to be taken round-the-clock, according to a predetermined program.The equipment is suitable for microbial processes on both a laboratory and a factory scale.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130112
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  • 94
    Digitale Medien
    Digitale Medien
    The effects of glucose and oxygen on the cytochromes and metabolic activity of yeast batch cultures. II. Candida utilis (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 169-184 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Candida utilis was grown in batch culture with and without oxygen control. The concentrations of A-, B-, and C-type cytochromes were found to vary with the initial glucose concentration, with the dissolved oxygen concentration, and with time. A-type was the most sensitive. After glucose was essentially exhausted, the yeast catabolized ethanol, if it had been growing in a relatively low initial glucose concentration, or non-glucose carbohydrate, including some of that previously accumulated within the cell, if it had been growing in a high initial glucose concentration. This difference in metabolic pattern could explain why cytochrome derepression was initiated soon after glucose uptake ceased only if initial glucose had been relatively low. The effects of glucose and dissolved oxygen concentrations on yeast cytochromes and respiratory activity are discussed.
    Zusätzliches Material: 7 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130202
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  • 95
    Digitale Medien
    Digitale Medien
    Conversion of 5′xanthylic acid to guanine and guanine nucleotides by a mutant of Brevibacterium ammoniagenesThis is Part XXXV of the series of reports entitled “Production of Nucleic Acid-Related Substances by Fermentative Processes.” (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 229-240 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A decoyinine resistant, KY 13501, isolated after nitrosoguanidine treatment from Brevibacterium ammoniagenes ATCC 6872 converted 5′XMP added in fermentation media to guanine derivatives and accumulated them in the media. The converted substances were identified as guanine, 5′GMP, 5′GDP, and 5′GTP. The conditions for the conversion were examined and the following points were clarified. (1) Very low concentration of manganese ion (Mn2+) showed profound effects on the conversion and the excessive amounts of the ion severely repressed the conversion. (2) Under limitation of Mn2+, 5′XMP was converted most efficiently when added at inoculation time. (3) The inhibition of the conversion by excessive amount of Mn2+ was completely released by addition of a surface activating agent, polyoxyethylene stearylamine. (4) For the conversion, it was essential to maintain pH of the media at 7.5 to 8.0 and supply ammonium ion.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130206
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  • 96
    Digitale Medien
    Digitale Medien
    Growth models of cultures with two liquid phases. V. Substrate dissolved in dispersed phase - experimental observations (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 241-256 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The effects of inoculum size, dispersed phase volume and substrate concentration on the batch growth of Candida lipolytica are investigated in a model system composed of n-hexadecane dissolved in dewaxed gas oil. Tabular values and parameters are presented for 16 different experiments. All of the batch growth curves exhibited a linear growth region with the length of the region ranging from 1.5 to 9.5 hours. The rate of linear growth varied both with change in dispersed phase volume and initial dispersed phase substrate concentration. A qualitative analysis of the results is presented and possible explanations for the observed linear growth rates are discussed.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130207
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  • 97
    Digitale Medien
    Digitale Medien
    Control of culture mass in a chemostat (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 335-336 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130215
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  • 98
    Digitale Medien
    Digitale Medien
    Masthead (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971) 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130101
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  • 99
    Digitale Medien
    Digitale Medien
    A mechanistic study of oxygen transfer in aqueous systems (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 271-292 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Oxygen transfer coefficients were evaluated for a 14-liter stirred tank fermentor equipped with an oxygen probe, employing elemental copper adsorbed on a weakly basic anion-exchange resin as a solid phase oxygen acceptor. The use of a solid phase oxygen acceptor allowed evaluation of mass transfer resistances associated with the solid phase, and the effect of an oxygen adsorbing solid phase on the overall oxygen transport system, portions of the oxygen transfer process that are neglected by the conventional sulfite oxidation method commonly employed. It was concluded from the data obtained that a transport pathway involving transfer of oxygen to particles present near the air-water interface was a significant oxygen transport pathway for the system studied. Oxygen probe measurements performed on the bulk liquid did not recognize this pathway, suggesting that data taken on biological systems by use of techniques involving oxygen concentration measurements in the bulk liquid may not give the true oxygen absorbing capacity of a system.
    Zusätzliches Material: 10 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130209
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  • 100
    Digitale Medien
    Digitale Medien
    Effect of sludge flocs on the aeration performance of suction-impellers (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 13 (1971), S. 323-330 
    Details
    ISSN: 0006-3592
    Schlagwort(e): Chemistry ; Biochemistry and Biotechnology
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Biologie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The authors have investigated a special aspect of the transfer of oxygen: the aeration performance of small-scale suction-impellers in a suspension of activated sludge floes and a performance comparison with clear water. The principle of the impellers is, that in order to disperse air bubbles into the aforementioned liquids, all that we need do is a simple stirring. Due to the impellers the authors could not show a reduction of the oxygen transfer coefficient in the presence of sludge flocs. Former comparative studies of oxygen transfer, using a fixed orifice, did show a reduction in the presence of sludge flocs. Therefore, it seems probable that the effect of activated sludge flocs on the transfer coefficient is linked with the manner in which air is dispersed, i.e., depends on whether an orifice is fixed or moved. The experimental results allow presumption that by developing a high intensity of shear near the location where air bubbles are produced, we are able to minimize the effect of sludge flocs on the process of bubble formation.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bit.260130213
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