Document Detail

Accurate integration over atomic regions bounded by zero-flux surfaces.
MedLine Citation:
PMID:  23018577     Owner:  NLM     Status:  Publisher    
The approach for the integration over a region covered by zero-flux surface is described. This approach based on the surface triangulation technique is efficiently realized in a newly developed program TWOE. The elaborated method is tested on several atomic properties including the source function. TWOE results are compared with those produced by using well-known existing programs. Absolute errors in computed atomic properties are shown to range usually from 10(-6) to 10(-5) au. The demonstrative examples prove that present realization has perfect convergence of atomic properties with increasing size of angular grid and allows to obtain highly accurate data even in the most difficult cases. It is believed that the developed program can be bridgehead that allows to implement atomic partitioning of any desired molecular property with high accuracy. © 2012 Wiley Periodicals, Inc.
Pavel M Polestshuk
Related Documents :
21558157 - Personal factors that influence deaf college students' academic success.
21305537 - Interventions to improve teamwork and communications among healthcare staff.
7970467 - Quality assessment and assurance programs in the gynecologic oncology group.
21364097 - Implementation of a project-based molecular biology laboratory emphasizing protein stru...
17676377 - Factors influencing surgical career choices and advancement in ireland and britain.
2912607 - Ekg screening program for school athletes.
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-9-28
Journal Detail:
Title:  Journal of computational chemistry     Volume:  -     ISSN:  1096-987X     ISO Abbreviation:  J Comput Chem     Publication Date:  2012 Sep 
Date Detail:
Created Date:  2012-9-28     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9878362     Medline TA:  J Comput Chem     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Copyright Information:
Copyright © 2012 Wiley Periodicals, Inc.
Department of Chemistry, Moscow State University, Russian Federation, Moscow, Russia.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

Previous Document:  Williams-Beuren Syndrome and Burkitt Leukemia.
Next Document:  Anti-angiogenic activity of Erxian Decoction, a traditional Chinese herbal formula, in zebrafish.