Počet záznamů: 1
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
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SYSNO ASEP 0353286 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories Tvůrce(i) Riley, K. E. (PR)
Pitoňák, Michal (UOCHB-X)
Jurečka, P. (CZ)
Hobza, Pavel (UOCHB-X) RID, ORCIDCelkový počet autorů 4 Zdroj.dok. Chemical Reviews. - : American Chemical Society - ISSN 0009-2665
Roč. 110, č. 9 (2010), s. 5023-5063Poč.str. 41 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova non covalent interactions ; wave function theories ; DFT Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP LC512 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000281840400003 DOI https://doi.org/10.1021/cr1000173 Anotace More 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. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Rok sběru 2011
Počet záznamů: 1