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  • Articles  (9)
  • Computational Chemistry and Molecular Modeling  (9)
  • Wiley-Blackwell  (9)
  • American Geophysical Union
  • American Physical Society
  • Oxford University Press
  • 2005-2009
  • 1990-1994  (6)
  • 1980-1984  (3)
  • 1950-1954
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  • Articles  (9)
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  • Wiley-Blackwell  (9)
  • American Geophysical Union
  • American Physical Society
  • Oxford University Press
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Year
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  • 1
    Electronic Resource
    Electronic Resource
    Symmetry properties of chemical graphs. VI. Isomerizations of octahedral complexes (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 69-89 
    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: Isomerization of octahedral complexes XY6, by a mechanism known as diagonal twist (in which two ligands in cis positions, one to another, exchange sites) is considered. Construction of the corresponding isomerization graph is outlined (reported before by Balaban) and the problem of determining its symmetry is considered. Alternative routes for deducing the order of the automorphism group are described. The group is confirmed to be S6 and representative symmetry permutations (one for each of the 11 classes of S6) are shown. Alternative pictorial representations of the 15-vertex graph are also shown.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260106
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  • 2
    Electronic Resource
    Electronic Resource
    Novel pentacoordinated bridged silicon anions (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 691-698 
    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: Both ab initio and semiempirical electronic structure calculations are used to investigate the molecular and electronic structures and eneregetic stabilities of an unusual bridged compound with the general formula [Y—SiH3—X—SiH3—Y]-, with Y = H or F and X = H, CH3, NH2, OH, F, or Cl. Most of these bridged anions are quite stable relative to YSiH3 + XSiH3Y-, and the stability is predicted to increase considerably when Y = H is replaced with Y = F.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440503
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  • 3
    Electronic Resource
    Electronic Resource
    Dielectric boundary smoothing in finite difference solutions of the poisson equation: An approach to improve accuracy and convergence (1991)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 12 (1991), S. 909-912 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Finite difference methods are becoming very popular for calculating electrostatic fields around molecules. Due to the large amount of computer memory required, grid spacings cannot be made extremely small in relation to the size of the van der Waals radii of the atoms. As a result, the calculations make a rather crude approximation to the molecular surface by defining grid line midpoints discontinuously as either interior or exterior. We present a method which “smoothes” the boundary, but more accurately models the potential from the analytic solution of the discontinuous dielectric problem and improves convergence in electrostatic energy calculations. In addition, a small improvement in convergence rate is observed.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540120718
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  • 4
    Electronic Resource
    Electronic Resource
    Electrostatic energy calculations by a Finite-difference method: Rapid calculation of charge-solvent interaction energies (1992)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 13 (1992), S. 768-771 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Finite-difference Poisson-Boltzmann (FDPB) methods allow a fast and accurate calculations of the reaction field (charge-solvent) energies for molecular systems. Unfortunately, the energy in the FDPB calculations includes the self-energies and the finite-difference approximation to the Coulombic energies as well as the reaction field energy. A second finite-difference calculation, in a uniform dielectric, is therefore necesssary to eliminate these contributions. In this article we describe a rapid and accurate method to calculate the self energy and finite-difference Coulombic energies in a uniform dielectric thus eliminating the need for a second finite-difference calculation. The computational savings for this method range from a factor of 4 for a typical protein to a factor of 103 for small molecules. © 1992 by John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540130610
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  • 5
    Electronic Resource
    Electronic Resource
    MNDO calculations for compounds containing aluminum and boron (1981)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 2 (1981), S. 433-445 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Parametrization of MNDO for aluminum and comparisons of calculated molecular properties with experimental values indicate the general usefulness of MNDO to study aluminum-containing compounds. Although results are not as good as for molecules containing only C, H, N, and O, they are nevertheless accurate enough to be useful, especially when predictive biases noted in this article are considered. Inclusion of the d orbital in the MNDO scheme may improve the aluminum results. Results for boron-containing molecules not previously reported are also reported in this article.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540020412
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  • 6
    Electronic Resource
    Electronic Resource
    A technique for determining the symmetry properties of molecular graphs (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 267-275 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A procedure has been devised to determine the automorphism partition and the automorphism group for nondirected graphs. The general approach is to reveal the permutational symmetry by means of its systematic destruction. Symmetry decomposition pathways are created by numerically weighting specific series of vertices. Each pathway leads to a discrete ordered vector. Each pair of pathways that match reveals an element of the automorphism group. Results are presented for two molecular graphs. Further potential applications of this approach to problems of isomorphism, canonical labeling, and structural indexing are discussed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040218
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  • 7
    Electronic Resource
    Electronic Resource
    Calculating electrostatic forces from grid-calculated potentials (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 401-409 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The accurate calculation of forces from finite difference potentials is very important, especially in the area of Brownian dynamics simulations. Test charge methods are typically used to calculate these forces. In these methods, the potential is calculated with one group of charges present, then the force on a second set of charges is calculated as the negative of the gradient of the potential times the charge. The test charge methods for calculating forces between solute molecules have been compared with more accurate methods and then regions of validity of the test charge methods explored. The test charge methods neglect certain reaction field effects. It is found for the simple charged systems studied that beyond a center-to-center separation of about twice the sum of the molecular radii the test charge approximations can be quite good. For polar molecules with no net charges, however, the corrections can be significant to even longer ranges.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540110315
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  • 8
    Electronic Resource
    Electronic Resource
    Solving the finite-difference non-linear Poisson-Boltzmann equation (1992)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 13 (1992), S. 1114-1118 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The Poisson-Boltzmann equation can be used to calculate the electrostatic potential field of a molecule surrounded by a solvent containing mobile ions. The Poisson-Boltzmann equation is a non-linear partial differential equation. Finite-difference methods of solving this equation have been restricted to the linearized form of the equation or a finite number of non-linear terms. Here we introduce a method based on a variational formulation of the electrostatic potential and standard multi-dimensional maximization methods that can be used to solve the full non-linear equation. © 1992 by John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540130911
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  • 9
    Electronic Resource
    Electronic Resource
    Hydration of small anions: Calculations by the AM1 semiempirical method (1991)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 12 (1991), S. 350-358 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The AM1 semiempirical molecular orbital method has been used to calculate successive heats of hydration of small anions, including hydride, hydroxide, and the halogen ions, for cluster sizes up to 11 water molecules surrounding the central anion. Heats of hydration agree with available experimental data to within a few kcal/mol. Structures, however, do not always agree well with available ab initio calculations on clusters with one or two water molecules. The results indicate that the AM1 semiempirical technique applied to finite-sized clusters must be used with caution in understanding how hydration affects the chemical reactions of anions.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540120308
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