𝔖 Bobbio Scriptorium
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Molecular Electrostatic Potentials

✍ Scribed by Peter Politzer; Jane S. Murray


Publisher
John Wiley and Sons
Year
2004
Weight
47 KB
Volume
35
Category
Article
ISSN
0931-7597

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πŸ“œ SIMILAR VOLUMES


Electrostatic molecular potentials: Mull
✍ RamΓ³n CarbΓ³; Miguel Martin πŸ“‚ Article πŸ“… 1975 πŸ› John Wiley and Sons 🌐 English βš– 535 KB

## Abstract The electrostatic potential is calculated, in the LCAO framework, through Mulliken's approximation. An extremely simplified form of the potential expression is obtained, with a degree of accuracy comparable to a full __ab initio__ treatment. Other related possible simplifications are al

Conformational dependence of molecular s
✍ Jane S. Murray; Zenaida Peralta-Inga; Peter Politzer πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 179 KB πŸ‘ 1 views

In a series of earlier studies, we showed that a variety of solution, liquid, and solid-phase properties can be represented analytically in terms of quantities related to the electrostatic potentials on molecular surfaces. These quantities include the positive and negative extrema, the positive and

Molecular surface electrostatic potentia
✍ Jane S. Murray; Fakher Abu-Awwad; Peter Politzer; Leslie C. Wilson; Allan S. Tro πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 421 KB πŸ‘ 1 views

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 B3P86r6-31G\* pro

Approximate molecular electrostatic pote
✍ Krack, Matthias; KοΏ½ster, Andreas M.; Jug, Karl πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 604 KB

Approximate molecular electrostatic potentials MESPs are ## Ε½ . calculated with the asymptotic density model ADM on the basis of semiempirical wavefunctions generated by the SINDO1 method. The approximate MESP is adjusted to obtain good agreement with the exact MESP from 6-31G\* ab initio calcula

Molecular electrostatic potentials from
✍ R. Lochmann; G. Peinel; T. Weller πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 433 KB

## Abstract The molecular electrostatic potentials for several small molecules were investigated using PCILO wave functions at different stages of the perturbation expansion. The utility of the localized picture within the PCILO framework can be shown, even at zeroth order only. For simplicity the