FCPAC: Fast calculation of partial atomic charges using strictly localized molecular orbitals

2002 ◽  
Vol 25 (4) ◽  
pp. 590-595 ◽  
Author(s):  
Marc Swinnen ◽  
Annick Thomas ◽  
Robert Brasseur
Keyword(s):  
Molecular Orbitals ◽  
Atomic Charges ◽  
Fast Calculation ◽  
Localized Molecular Orbitals ◽  
Partial Atomic Charges

scholarly journals Atomic Charge Calculator II: web-based tool for the calculation of partial atomic charges

2020 ◽  
Vol 48 (W1) ◽  
pp. W591-W596 ◽  
Author(s):  
Tomáš Raček ◽  
Ondřej Schindler ◽  
Dominik Toušek ◽  
Vladimír Horský ◽  
Karel Berka ◽  
...  
Keyword(s):  
Web Application ◽  
Atomic Charge ◽  
Atomic Charges ◽  
Calculation Methods ◽  
Web Based ◽  
Fast Calculation ◽  
Partial Charges ◽  
Partial Atomic Charges ◽  
Empirical Approaches ◽  
Highly Cited

Abstract Partial atomic charges serve as a simple model for the electrostatic distribution of a molecule that drives its interactions with its surroundings. Since partial atomic charges are frequently used in computational chemistry, chemoinformatics and bioinformatics, many computational approaches for calculating them have been introduced. The most applicable are fast and reasonably accurate empirical charge calculation approaches. Here, we introduce Atomic Charge Calculator II (ACC II), a web application that enables the calculation of partial atomic charges via all the main empirical approaches and for all types of molecules. ACC II implements 17 empirical charge calculation methods, including the highly cited (QEq, EEM), the recently published (EQeq, EQeq+C), and the old but still often used (PEOE). ACC II enables the fast calculation of charges even for large macromolecular structures. The web server also offers charge visualization, courtesy of the powerful LiteMol viewer. The calculation setup of ACC II is very straightforward and enables the quick calculation of high-quality partial charges. The application is available at https://acc2.ncbr.muni.cz.

Simple theoretical models for elimination reactions on polar catalysts; The reactivity of halogeno-, hydroxy-, amino- and mercaptopropane

1982 ◽  
Vol 47 (8) ◽  
pp. 2180-2189 ◽  
Author(s):  
Jiří Sedláček
Keyword(s):  
Theoretical Models ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals ◽  
Hydroxy Amino ◽  
Elimination Reactions ◽  
Simple Models

CNDO/2 calculations have been made for simple models of the adsorption of (CH3)2CHZ molecules (Z = Cl, OH, NH2, and SH) on the surface of polar catalysts. The results of these calculations and their interpretation by the method of configuration analysis in terms of uniformly localized molecular orbitals made it possible to explain satisfactorily a series of experimental facts. The mechanism and stereoselectivity of the reaction as well as reactivity trends for the series of the molecules studied are discussed.

Unitary Optimization of Localized Molecular Orbitals

2013 ◽  
Vol 9 (12) ◽  
pp. 5365-5372 ◽  
Author(s):  
Susi Lehtola ◽  
Hannes Jónsson
Keyword(s):  
Molecular Orbitals ◽  
Localized Molecular Orbitals

ChemInform Abstract: THE GAUCHE EFFEKT, A STUDY OF LOCALIZED MOLECULAR ORBITALS AND EXCITED-STATE GEOMETRIES IN FCH2OH

1973 ◽  
Vol 4 (40) ◽  
Author(s):  
SAUL WOLFE ◽  
LUIS M. TEL ◽  
W. J. HAINES ◽  
M. A. ROBB ◽  
I. G. CSIZMADIA
Keyword(s):  
Excited State ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals
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