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  • Articles  (70)
  • Life and Medical Sciences  (25)
  • Atomic, Molecular and Optical Physics  (23)
  • Biochemistry and Biotechnology  (22)
  • ENERGY PRODUCTION AND CONVERSION
  • GEOPHYSICS
  • 1995-1999
  • 1980-1984
  • 1975-1979  (70)
  • 1977  (70)
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  • 1995-1999
  • 1980-1984
  • 1975-1979  (70)
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  • 1
    Electronic Resource
    Electronic Resource
    Group theory and reaction mechanisms: Permutation theoretic prediction and computational support for pseudorotation modes in C2H5+ and C5H5+ rearrangements (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 399-413 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The McIver-Stanton rules concerning the symmetry of transition states have a counterpart in rules concerning the permutation symmetry of single steps in degenerate rearrangements, derivable with the aid of Longuet-Higgins group theory. The generalized rules are illustrated by the widely studied PX5 polytopal rearrangements. The analysis leads to prediction of hitherto unexplored “pseudorotation” pathways for rearrangements in ethyl and homotetrahedryl cations. CNDO computations of system energies, gradients, and curvatures at critical points on the C2H5+ and C5H5+ surfaces indicate that symmetry-breaking in keeping with the permutation-theoretic predictions is a key feature of the low-energy rearrangements of these systems. In particular, computation indicates that the C2v “classical” homotetrahedral cation corresponds to an energy maximum rather than an energy minimum, or a transition state.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110304
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  • 2
    Electronic Resource
    Electronic Resource
    Oxygen transfer coefficients by dynamic model moment analysis (1977)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 19 (1977), S. 853-865 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A new method to estimate the oxygen transfer coefficient (KLa) from the experimental dynamic response data is presented. Employing a linear model which allows for gas phase, diffusion film, and oxygen electrode dynamics, the first moment of the response curve is simply related to the sum of the model parameters. Two separate experiments are used to characterize the measurement dynamics and to measure the unknown KLa parameter. The simple calculation procedure involves only measuring the area above the response curves.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260190606
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  • 3
    Electronic Resource
    Electronic Resource
    The characterization of SV40-transformed cell lines derived from mouse teratocarcinoma: Growth properties and differentiated characteristicsA portion of this work was presented at the Conference on “Regulation of Gene Expression in Development and Neoplasia” which was published in Cancer Research, 36, 4217-4223, 1976. (1977)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Cellular Physiology 93 (1977), S. 269-276 
    Details
    ISSN: 0021-9541
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Mouse teratocarcinoma cells derived from embryoid bodies of 129SVsl mice were cultured in vitro to permit their differentiation. These cells were then infected with simiam virus 40 (SV40) and 31 cloned cell lines (SVTER) were derived from these cultures. All 31 SVTER cell lines contained the SV40 tumor (T) antigen and grew as permanent lines in culture. Mock-infected embryoid body cultures did not give rise to permanent cell lines. The morphology of each SVTER cell line was distinct and did not change during successive subclonings.The growth properties and tumorigenic potential of all 31 SVTER cell lines were investigated. None of these lines produced tumors in 129SVsl mice. Each cell line was tested for its ability to (1) grow in medium containing 1% serum, (2) plate on a cell monolayer, and (3) form clones in methocel suspension. Only three of the SVTER cell lines were transformed with respect to all three of these criteria. Most of these cell lines were minimal transformation.The SVTER cell lines were tested for creatine phosphokinase (CPK), an enzyme activity characteristic of mouse brain and muscle tissue, and the protease, plasminogen activator (PA) which is found in embryoid bodies and several differentiated cell types. Some of the SVTER cell lines contained high levels of CPK, while others had high levels of PA and a third group of cells contained neither enzyme activity. No SVTER cell line was found with high levels of both these enzyme activities. This result suggests that mutually exclusive sets of genes are expressed in these cells as might be expected from the distinct tissue distribution of the two enzyme activities studied. These SVTER cell lines may be useful in reconstructing developmental pathways of differentiating teratomas in vitro.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcp.1040930212
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  • 4
    Electronic Resource
    Electronic Resource
    Using group (or Loge) functions to explore the transferability of chemical bonds (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 415-425 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The transferability of bonds in a set of small molecules has been explored. The molecular wave-functions have been calculated from the group (or loge) function method, via a construction based on Gaussian functions. The transferability is very good and the effect of lone pairs on adjacent bonds has been analysed. Furthermore, a very simple procedure has been proposed to estimate the frontiers of the bonds.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110305
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  • 5
    Electronic Resource
    Electronic Resource
    Two-parameter ω-technique for MO calculations (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 759-766 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A two-parameter ω-technique for MO calculations is proposed. The parameters ω and ω′ are chosen empirically to obtain a good agreement between calculated and observed bond lengths. The method amounts to an inclusion of the effect of nearest-neighbour electronic repulsion integrals into the conventional ω-technique.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110508
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  • 6
    Electronic Resource
    Electronic Resource
    An application of the Brillouin-Löwdin perturbation expansion: Lower bounds to the energy eigenvalues of the rigid rotator in an electric field (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 931-941 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: One of the variants of Löwdin's partitioning technique that makes use of a Brillouin-type perturbation expansion for the study of lower bounds to the eigenvalues of a Hamiltonian has not been applied to any practical quantum mechanical problem so far. To illustrate how powerful this method can be, an application is made to the rigid rotator in an electric field, which has already been studied by Choi and Smith using the bracketing function of an intermediate Hamiltonian. It turns out that for a given order of the basis set of the Bazley space the Brillouin-Löwdin perturbation expansion gives closer bounds than the method of Choi and Smith, except for the case l = m, where the procedures can be shown to be mathematically equivalent. Especially for high l - m the number of basis functions needed to attain the same accuracy is by far larger for the method of Choi and Smith than for the Brillouin-Löwdin method.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110606
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  • 7
    Electronic Resource
    Electronic Resource
    Lower bound molecular orbitals for H2+, HeH++, and H3++ (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 885-894 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Gaussian orbitals are used to calculate Temple lower bounds for H2+, HeH++, and H3++. Molecular orbitals are constructed from individual Gaussian-type orbitals (GTO) and from GTO contractions adapted for either upper or lower bounds of the hydrogen atoms. The MOS are optimized by minimizing either the upper bound, 〈H〉, or the variance, 〈(H - E)2〉. The best Temple lower bounds achieved by these methods are -0.60336 a.u. for 2+, - 1.06224 a.u. for HeH++, and -0.13003 a.u. for H3++. Comparison is made with other types of molecular orbitals and with the exact wave functions for 2+, HeH++. Analysis of the nuclear cusps is given. A prescription for constructing lower bound molecular orbitals is offered.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110515
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  • 8
    Electronic Resource
    Electronic Resource
    On invariance requirements in approximate SCF MO Theory (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 215-223 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The invariance question int he CNDO and INDO levels of approximation is discussed with particular reference to one-center and two-center two-electron integrals and rotation of molecule-fixed coordinate axes. It is shown that asufficient condition for rotational invariance for the cone-center two-electron integrals is Jμμ = Jμμ, +2Kμμ, where J and K are the Coulomb and exchange integrals over orbitals μ μ′ with the same azimuthal quantum number. CNDO and INDO procedures, which explicitly employ Löwdin's orthogonalized basis set of atomic ortbitals (OAO) and differentiate between s-, p-, and d-orbitals on an atom in calculating various integrals, have also been examined in relation to the rotational invariance requirement. An expression which satisfies rotational invariance for two-electron Coulomb repulsion integrals over OAOS is also given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120117
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  • 9
    Electronic Resource
    Electronic Resource
    Variational localized-site cluster expansions. VIII. Projection of spin symmetries (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 291-303 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We investigate the total spin structure of an approximate localized-site wave function for a collection of paramagnetic sites interacting so as to favor a singlet ground state. As the number of sites becomes infinite we obtain the distribution of weights of the different symmetry components of the localized site wave function; further, although only a very small fraction of such nonsymmetric wave functions is actually singlet, we find that it generally yields the same bulk property expectation values as its singlet-projected component.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120206
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  • 10
    Electronic Resource
    Electronic Resource
    A relationship between the sizes and energies of localized molecular orbitals. I. A study of selected first-row hydrides (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 137-147 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio calculations have been performed on selected first-row hydrides with a large Gaussian basis set. Energy localized molecular orbitals (LMO'S) were computed and analysed in terms of their sizes and shapes. The total molecular electronic energy was partitioned into components which may be associated with an MO, and the relationship between the sizes and energies of such orbitals was examined. It was found that a simple energy-size relationship exists for core LMO'S but only approximately holds for bond LMO'S.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110111
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