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  • 1
    Electronic Resource
    Electronic Resource
    Energy component analysis calculations on neutral atom … base interactions (1985)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 6 (1985), S. 5-8 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We present energy component analysis calculations on alkali atom (Li,Na) hydride (H2O,NH3,H2S) interactions and compare these with corresponding (Li+ … NH3) cation … hydride interactions. In contrast to cation hydride interactions, the neutral atom-hydride interactions are shown to involve considerable contributions from all energy components.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540060103
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  • 2
    Electronic Resource
    Electronic Resource
    Vector and parallel algorithms for the molecular dynamics simulation of macromolecules on shared-memory computers (1991)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 12 (1991), S. 1270-1277 
    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 detailed description of vector/parallel algorithms for the molecular dynamics (MD) simulation of macromolecular systems on multiple processor, shared-memory computers is presented. The algorithms encompass three computationally intensive portions of typical MD programs: (1) the evaluation of the potential energies and forces, (2) the generation of the nonbonded neighbor list, and (3) the satisfaction of holonomic constraints. We implemented the algorithms into two standard programs; CHARMM and AMBER, and obtained near linear speedups on eight processors of a Cray Y-MP for cases (1) and (2). For case (3) the SHAKE method demonstrated a speedup of 6.0 on eight processors while the matrix inversion method demonstrated 6.4. For a system of water molecules the performance improvement over the standard scalar SHAKE subroutine in AMBER ranged from a factor of 165 to greater than 2000.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540121016
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  • 3
    Electronic Resource
    Electronic Resource
    Mass spectral fragmentation patterns of isomeric s-Triazolo[4,3-a]pyridines and s-triazolo[1,5-a]pyridinesSee Ref. 1. (1971)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 5 (1971), S. 1-13 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The major decomposition pathway involved in the fragmentation of derivatives of the title ring systems was the loss of RCN from the five-membered ring, except when this ring had a 3-amino,3-hydroxyl or 3-mercapto substituent. In these cases, the exocyclic substituent and at least one nitrogen atom from the five-membered ring were lost.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210050102
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  • 4
    Electronic Resource
    Electronic Resource
    Bridgehead nitrogen heterocycles - II: The mass spectra of some pyrazolo[1,5-a]pyridinesSupport of this work by US Public Health Service Research Grant CA 08495-02, National Cancer Institute, is gratefully acknowledged. (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 433-438 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Pyrazolo[1,5-a]pyridine undergoes fragmentation upon electron-impact by loss of HCN or C2H2N·. In the 2,3-dimethyl derivative loss of HCN and CH3CN were both observed from the [M - 1]+ ion and, in the 3-methyl-2-phenyl derivative, loss of PhCN occurred from the corresponding [M - 1]+ ion. Loss of methyl and phenyl radicals was also observed. In 3-acetyl-2-methyl and 3-benzoyl-2-phenyl derivatives, characteristic losses of the CH3CO· and PhCO· groups were noted. The introduction of a 7-methyl substituent into the six-membered ring had little effect on the fragmentation pattern.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210030403
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  • 5
    Electronic Resource
    Electronic Resource
    An approach to computing electrostatic charges for molecules (1984)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 5 (1984), S. 129-145 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We present an approach for deriving net atomic charges from ab initio quantum mechanical calculations using a least squares fit of the quantum mechanically calculated electrostatic potential to that of the partial charge model. Our computational approach is similar to those presented by Momany [J. Phys. Chem., 82, 592 (1978)], Smit, Derissen, and van Duijneveldt [Mol. Phys., 37, 521 (1979)], and Cox and Williams [J. Comput. Chem., 2, 304 (1981)], but differs in the approach to choosing the positions for evaluating the potential. In this article, we present applications to the molecules H2O, CH3OH, (CH3)2O, H2CO, NH3, (CH3O)2PO2-, deoxyribose, ribose, adenine, 9-CH3 adenine, thymine, 1-CH3 thymine, guanine, 9-CH3 guanine, cytosine, 1-CH3 cytosine, uracil, and 1-CH3 uracil. We also address the question of inclusion of “lone pairs,” their location and charge.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540050204
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  • 6
    Electronic Resource
    Electronic Resource
    A combined ab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl- exchange reaction and gas phase protonation of polyethers (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 718-730 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We present an approach to couple ab initio quantum mechanical geometry optimiuzations with molecular mechanical optimizations, with the added capability to carry out molecular dynamics simulations of the systems to earch for new local minima. The approach is applied to the aqueous solution CH3Cl + Cl- exchange reaction and the gas phase protonation of polyethers.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070604
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  • 7
    Electronic Resource
    Electronic Resource
    Kinetics of acid catalyzed and Ag(I) catalyzed decomposition of peroxodisulfate in aqueous medium (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 13 (1981), S. 555-564 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mechanism of acid catalyzed decomposition of peroxodisulfate, (S2O82-) in aqueous perchlorate medium involves the hydrolysis of the species H2S2O8 and HS2O8- and the homolysis of the species H2S2O8, HS2O8- and S2O82- at the O—O bond. The overall rate law when 1.4M 〉 [HClO4] 〉 0.1M is \documentclass{article}\pagestyle{empty}\begin{document}$$ \frac{{ - d[{\rm S}_{\rm 2}{\rm O}_8^{2 - }]}}{{dt}}\, = \,k_0 [{\rm S}_{\rm 2}{\rm O}_8^{2 - }]\, + \,k' [{\rm S}_{\rm 2}{\rm O}_8^{2 - }][{\rm H}+]\, + \,k{''}[{\rm S}_{\rm 2}{\rm O}_8^{2 - }][{\rm H}+]^2 $$\end{document}The constants k′ and k″ contain the hydrolysis and homolysis rate constants of HS2O8- and H2S2O8, respectively. With added Ag(I), the acid catalyzed and Ag(I) catalyzed reactions take place independently. Ag(I) catalyzed decomposition appears to involve the species AgS2O8- (aq).
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550130605
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  • 8
    Electronic Resource
    Electronic Resource
    Mechanism of the azide-bromine reaction in aqueous medium (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 13 (1981), S. 199-207 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Results on the oxidation of N3- by Br2 in neutral and acid media are presented. The rate of the reaction is found to be proportional to [N3-] and [Br2]. The gaseous product of oxidation is found to be pure nitrogen. The stoichiometry of the reaction is \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm Br}_2 + 2{\rm N}_{\rm 3}^ - \to 2{\rm Br}^ - + 3{\rm N}_{\rm 2} {\rm ([N}_{\rm 3}^ -]) 〉 [{\rm Br}_2] $$\end{document} The reaction shows a positive salt effect. It is found that the addition of Br- stabilizes the complex BrN3, which decomposes into Br- and N2: \documentclass{article}\pagestyle{empty}\begin{document}$$ \begin{array}{*{20}c} {{\rm Br}_2 + {\rm N}_{\rm 3}^ - \rightleftharpoons {\rm BrN}_{\rm 3} + {\rm Br}^ - } \\ {{\rm BrN}_3 + {\rm N}_{\rm 3}^ - \to {\rm Br}^ - + 3{\rm N}_{\rm 2} } \\ \end{array} $$\end{document} The spectroscopic measurements also support the kinetic observation. The equilibrium constant K, the rate constants and the thermodynamic parameters were calculated. It is observed that H+ ion inhibits the reaction. The mechanism is discussed in terms of the kinetic results.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550130209
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