FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1979940130> ?p ?o ?g. }

• W1979940130 abstract "Analytical energy gradient formula was derived for reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD). RISM-SCF-SEDD is a combination method of ab initio electronic structure theory and statistical mechanics for molecular liquids [D. Yokogawa et al., J. Chem. Phys. 126, 244504 (2007)]. As shown previously, RISM-SCF-SEDD is numerically stable and has expanded the applicability of the solvation theory. The energy gradient is an indispensable tool to compute molecular geometry and its implementation further extends the capability of RISM-SCF-SEDD. The present method was applied to chemical systems in aqueous solution; hydration structure and geometry of phosphate anion PO(4) (3-) and tautomerization between 2-pyridone and 2-hydroxypyridine. Compared to available experimental data, the present method correctly reproduced the geometries and relative energies of solvated molecules with microscopic solvent distribution. It is clearly shown that highly sophisticated quantum chemical calculation such as coupled cluster with single and double and perturbative triple excitations coupled with solvation effect is a powerful tool to accurately evaluate molecular properties." @default.
• W1979940130 created "2016-06-24" @default.
• W1979940130 creator A5003405142 @default.
• W1979940130 creator A5057650520 @default.
• W1979940130 creator A5064310115 @default.
• W1979940130 date "2009-12-03" @default.
• W1979940130 modified "2023-10-18" @default.
• W1979940130 title "Analytical energy gradient for reference interaction site model self-consistent field explicitly including spatial electron density distribution" @default.
• W1979940130 cites W1673043174 @default.
• W1979940130 cites W1964017432 @default.
• W1979940130 cites W1973358197 @default.
• W1979940130 cites W1974498795 @default.
• W1979940130 cites W1979046104 @default.
• W1979940130 cites W1984139317 @default.
• W1979940130 cites W1997151511 @default.
• W1979940130 cites W2003650819 @default.
• W1979940130 cites W2015693821 @default.
• W1979940130 cites W2022950330 @default.
• W1979940130 cites W2029228724 @default.
• W1979940130 cites W2032056827 @default.
• W1979940130 cites W2040442113 @default.
• W1979940130 cites W2041189078 @default.
• W1979940130 cites W2042453106 @default.
• W1979940130 cites W2050593767 @default.
• W1979940130 cites W2051965010 @default.
• W1979940130 cites W2057303805 @default.
• W1979940130 cites W2058848030 @default.
• W1979940130 cites W2069666514 @default.
• W1979940130 cites W2082179891 @default.
• W1979940130 cites W2092283775 @default.
• W1979940130 cites W2102727647 @default.
• W1979940130 cites W2108568095 @default.
• W1979940130 cites W2122199548 @default.
• W1979940130 cites W2147993766 @default.
• W1979940130 cites W2170322388 @default.
• W1979940130 cites W2952407481 @default.
• W1979940130 cites W4256367673 @default.
• W1979940130 doi "https://doi.org/10.1063/1.3265856" @default.
• W1979940130 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19968348" @default.
• W1979940130 hasPublicationYear "2009" @default.
• W1979940130 type Work @default.
• W1979940130 sameAs 1979940130 @default.
• W1979940130 citedByCount "38" @default.
• W1979940130 countsByYear W19799401302012 @default.
• W1979940130 countsByYear W19799401302013 @default.
• W1979940130 countsByYear W19799401302014 @default.
• W1979940130 countsByYear W19799401302015 @default.
• W1979940130 countsByYear W19799401302016 @default.
• W1979940130 countsByYear W19799401302017 @default.
• W1979940130 countsByYear W19799401302018 @default.
• W1979940130 countsByYear W19799401302020 @default.
• W1979940130 countsByYear W19799401302021 @default.
• W1979940130 countsByYear W19799401302022 @default.
• W1979940130 countsByYear W19799401302023 @default.
• W1979940130 crossrefType "journal-article" @default.
• W1979940130 hasAuthorship W1979940130A5003405142 @default.
• W1979940130 hasAuthorship W1979940130A5057650520 @default.
• W1979940130 hasAuthorship W1979940130A5064310115 @default.
• W1979940130 hasBestOaLocation W19799401302 @default.
• W1979940130 hasConcept C147597530 @default.
• W1979940130 hasConcept C148093993 @default.
• W1979940130 hasConcept C152365726 @default.
• W1979940130 hasConcept C178790620 @default.
• W1979940130 hasConcept C185592680 @default.
• W1979940130 hasConcept C19637589 @default.
• W1979940130 hasConcept C202444582 @default.
• W1979940130 hasConcept C2781442258 @default.
• W1979940130 hasConcept C32909587 @default.
• W1979940130 hasConcept C33923547 @default.
• W1979940130 hasConcept C41999313 @default.
• W1979940130 hasConcept C59593255 @default.
• W1979940130 hasConcept C86025842 @default.
• W1979940130 hasConcept C9652623 @default.
• W1979940130 hasConceptScore W1979940130C147597530 @default.
• W1979940130 hasConceptScore W1979940130C148093993 @default.
• W1979940130 hasConceptScore W1979940130C152365726 @default.
• W1979940130 hasConceptScore W1979940130C178790620 @default.
• W1979940130 hasConceptScore W1979940130C185592680 @default.
• W1979940130 hasConceptScore W1979940130C19637589 @default.
• W1979940130 hasConceptScore W1979940130C202444582 @default.
• W1979940130 hasConceptScore W1979940130C2781442258 @default.
• W1979940130 hasConceptScore W1979940130C32909587 @default.
• W1979940130 hasConceptScore W1979940130C33923547 @default.
• W1979940130 hasConceptScore W1979940130C41999313 @default.
• W1979940130 hasConceptScore W1979940130C59593255 @default.
• W1979940130 hasConceptScore W1979940130C86025842 @default.
• W1979940130 hasConceptScore W1979940130C9652623 @default.
• W1979940130 hasIssue "21" @default.
• W1979940130 hasLocation W19799401301 @default.
• W1979940130 hasLocation W19799401302 @default.
• W1979940130 hasLocation W19799401303 @default.
• W1979940130 hasOpenAccess W1979940130 @default.
• W1979940130 hasPrimaryLocation W19799401301 @default.
• W1979940130 hasRelatedWork W1521945250 @default.
• W1979940130 hasRelatedWork W177192290 @default.
• W1979940130 hasRelatedWork W1975303322 @default.
• W1979940130 hasRelatedWork W1988431782 @default.
• W1979940130 hasRelatedWork W1996895506 @default.
• W1979940130 hasRelatedWork W2067207114 @default.
• W1979940130 hasRelatedWork W2143156304 @default.

• next