✦ LIBER ✦

The use of the electrostatic molecular potential in quantum pharmacology. I. Ab initio results

✍ Scribed by Carlo Petrongolo; Jacopo Tomasi

Book ID: 104578720
Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 506 KB
Volume: 9
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560090717

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The molecular electrostatic potential of

The molecular electrostatic potential of the dimethyl phosphate anion: An ab initio study

✍ Hélène Berthod; Alberte Pullman 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 333 KB

The molecular electiosmtic potential of tie dimethyl phosphate anion in its most stable confom~atioa is evaluated witi ab ini& ST0 3G wavefunctions. The anionic oxygens arc seen to be surrounded by a circulv zone of IVZdy ca~,tant negative potential whereas discrete smaller potential wells occur in

Molecular electrostatic potential of sub

Molecular electrostatic potential of substituted aromatic compounds: Factors affecting the differences between Ab Initio and semiempirical results

✍ L. Bonati; U. Cosentino; E. Fraschini; G. Moro; D. Pitea 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 814 KB

## Abstract The molecular electrostatic potential (MEP) distribution of anisole, chlorobenzene, and fluorobenzene obtained from STO‐3G, 3‐21G, and 6‐31G\* basis set __ab initio__ and MNDO and AM1 semiempirical wave functions is investigated to explain the differences among the MEP features obtained

Ab initio study of the molecular electro

Ab initio study of the molecular electrostatic potential of monocyclic and bicyclic azines

✍ Humberto J. Soscun M; Yosslen Aray; Juan Murgich; Alan Hinchliffe 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 597 KB

Ab initio and density functional study o

Ab initio and density functional study on the molecular electrostatic potential of C32

✍ Donglai Wang; Xiaoping Sun; Guang Xin; Dongyan Hou 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 596 KB

N- versus O-proton affinities of the ami

N- versus O-proton affinities of the amide group: Ab initio electrostatic molecular potentials

✍ R. Bonaccorsi; A. Pullman; E. Scrocco; J. Tomasi 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 311 KB

The electrostatic mokcular potentials arising from ab initio LCAO SCF -wavefunctions with two different gaussian basis sets are used to discuss the protonation of formamide. Oxygen pmtonation is clearly favoured. It h,as been suggested recently [l] that an approach to reactivity and in particular to

Molecular dynamics simulations of liquid

Molecular dynamics simulations of liquid water using the NCC ab initio potential

✍ Niesar, U.; Corongiu, G.; Clementi, E.; Kneller, G. R.; Bhattacharya, D. K. 📂 Article 📅 1990 🏛 American Chemical Society 🌐 English ⚖ 841 KB