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  • 1
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The computed molecular surface electrostatic potentials of a group of anticonvulsants of various chemical types were investigated with the objective of identifying common features that may be related to their activities. The calculations were carried out with the density functional B3P86/6-31G* procedure, using HF/STO-3G*-optimized geometries. Analysis of several statistically based properties of the surface potentials indicates that the negative regions are of primary importance and that an optimum intermediate level of local polarity, or internal charge separation, is required.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 1137-1143, 1998
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: To arrive at the very best approximations to the correlation energy in density functional theory, it is worthwhile to investigate the properties of the exact correlation-energy functional and to design functionals that obey as many constraints as possible. Examples of such requirements include uniform and nonuniform coordinate scaling. An attempt to obey the uniform scaling constraints, the only ones known at the time of designing, led in 1990 to the development of the Wilson-Levy (WL) correlation-energy functional, Wigner-like with gradients. In this article, we present a new Wigner-like functional that obeys most coordinate scaling requirements and gives results competitive with ones obtained from other correlation-energy functionals. Numerical results obtained by means of this new functional are presented. Ideas for further development of this kind of functional are discussed.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 523-532, 1998
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
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