Number of the records: 1  

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

  1. 1.
    SYSNO ASEP0353286
    Document TypeJ - Journal Article
    R&D Document TypeJournal Article
    Subsidiary JČlánek ve WOS
    TitleStabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
    Author(s) Riley, K. E. (PR)
    Pitoňák, Michal (UOCHB-X)
    Jurečka, P. (CZ)
    Hobza, Pavel (UOCHB-X) RID, ORCID
    Number of authors4
    Source TitleChemical Reviews. - : American Chemical Society - ISSN 0009-2665
    Roč. 110, č. 9 (2010), s. 5023-5063
    Number of pages41 s.
    Languageeng - English
    CountryUS - United States
    Keywordsnon covalent interactions ; wave function theories ; DFT
    Subject RIVCF - Physical ; Theoretical Chemistry
    R&D ProjectsLC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
    CEZAV0Z40550506 - UOCHB-X (2005-2011)
    UT WOS000281840400003
    DOI10.1021/cr1000173
    AnnotationMore than 20 years ago, we published in Chemical Reviews a paper entitled Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical Calculations of Interaction Energy: Successes and Failures. The situation in calculations of noncovalent interactions at that time can be best characterized by the question we posed at the very beginning of the review: Can quantum chemistry describe vdW (van der Waals; today we call it noncovalent) interactions as successfully as covalent interactions? Our answer then was unambiguously yes. We had good reason for an optimistic yes since we presented the first coupledcluster calculations including triple excitations for a (at that time) large complex-the water dimer. We stressed the importance of the triple excitations for noncovalent interactions, and in the section called Prospects, we wrote that significant progress is highly desirable with beyond-SCF methods, where new, more accurate and efficient procedures are developed.
    WorkplaceInstitute of Organic Chemistry and Biochemistry
    Contactasep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
    Year of Publishing2011
Number of the records: 1  

  This site uses cookies to make them easier to browse. Learn more about how we use cookies.