FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2904571803> ?p ?o ?g. }

• W2904571803 endingPage "347" @default.
• W2904571803 startingPage "338" @default.
• W2904571803 abstract "The nuclear-electronic orbital (NEO) method treats all electrons and specified nuclei, typically protons, quantum mechanically on the same level with molecular orbital techniques. This approach directly includes nuclear delocalization, anharmonicity, and zero point energy contributions of the quantum nuclei in the self-consistent-field procedure for solving the time-independent Schrödinger equation. Herein the multicomponent wave function based methods configuration interaction singles and doubles (CISD) and coupled cluster singles and doubles (CCSD) are implemented within the NEO framework and are applied to molecular systems. In contrast to the NEO-HF (Hartree-Fock) and NEO-CISD methods, which produce proton densities that are much too localized, the NEO-CCSD method produces accurate proton densities in reasonable agreement with a grid-based reference. Moreover, the NEO-CCSD method also predicts accurate proton affinities in agreement with experimental measurements for a set of 12 molecules. An advantage of the NEO-CCSD method is its ability to include nuclear quantum effects, such as proton delocalization and zero point energy, during geometry optimizations and nuclear dynamics simulations. The NEO-CCSD method is a promising, parameter free approach for including nuclear quantum effects in high-level electronic structure calculations of molecular systems." @default.
• W2904571803 created "2018-12-22" @default.
• W2904571803 creator A5006555023 @default.
• W2904571803 creator A5031727569 @default.
• W2904571803 creator A5041302371 @default.
• W2904571803 date "2018-12-07" @default.
• W2904571803 modified "2023-10-14" @default.
• W2904571803 title "Multicomponent Coupled Cluster Singles and Doubles Theory within the Nuclear-Electronic Orbital Framework" @default.
• W2904571803 cites W1584675441 @default.
• W2904571803 cites W1591496259 @default.
• W2904571803 cites W1605570615 @default.
• W2904571803 cites W1608227925 @default.
• W2904571803 cites W1963533153 @default.
• W2904571803 cites W1974244907 @default.
• W2904571803 cites W1974946254 @default.
• W2904571803 cites W1976077362 @default.
• W2904571803 cites W1977005672 @default.
• W2904571803 cites W1980656446 @default.
• W2904571803 cites W1985405907 @default.
• W2904571803 cites W1986055213 @default.
• W2904571803 cites W1986958025 @default.
• W2904571803 cites W1993077801 @default.
• W2904571803 cites W1993893041 @default.
• W2904571803 cites W1994870920 @default.
• W2904571803 cites W1995410992 @default.
• W2904571803 cites W1998796252 @default.
• W2904571803 cites W1999447325 @default.
• W2904571803 cites W2000564459 @default.
• W2904571803 cites W2000995214 @default.
• W2904571803 cites W2006339331 @default.
• W2904571803 cites W2014148995 @default.
• W2904571803 cites W2016936576 @default.
• W2904571803 cites W2020151851 @default.
• W2904571803 cites W2021554631 @default.
• W2904571803 cites W2026858719 @default.
• W2904571803 cites W2027547901 @default.
• W2904571803 cites W2028514271 @default.
• W2904571803 cites W2034299573 @default.
• W2904571803 cites W2038299647 @default.
• W2904571803 cites W2038379604 @default.
• W2904571803 cites W2038934525 @default.
• W2904571803 cites W2042008904 @default.
• W2904571803 cites W2044039308 @default.
• W2904571803 cites W2047831504 @default.
• W2904571803 cites W2058455187 @default.
• W2904571803 cites W2058843742 @default.
• W2904571803 cites W2060096396 @default.
• W2904571803 cites W2066481445 @default.
• W2904571803 cites W2067718414 @default.
• W2904571803 cites W2069006374 @default.
• W2904571803 cites W2069173383 @default.
• W2904571803 cites W2070223870 @default.
• W2904571803 cites W2071425049 @default.
• W2904571803 cites W2092181934 @default.
• W2904571803 cites W2093800695 @default.
• W2904571803 cites W2094742025 @default.
• W2904571803 cites W2098614082 @default.
• W2904571803 cites W2104270638 @default.
• W2904571803 cites W2168394381 @default.
• W2904571803 cites W2228109918 @default.
• W2904571803 cites W2314762912 @default.
• W2904571803 cites W2321783554 @default.
• W2904571803 cites W2329153487 @default.
• W2904571803 cites W2331560889 @default.
• W2904571803 cites W2499071604 @default.
• W2904571803 cites W2508376733 @default.
• W2904571803 cites W2557840067 @default.
• W2904571803 cites W2563326518 @default.
• W2904571803 cites W2611394338 @default.
• W2904571803 cites W2622296468 @default.
• W2904571803 cites W2726843943 @default.
• W2904571803 cites W2740005393 @default.
• W2904571803 cites W2791259499 @default.
• W2904571803 cites W2884242231 @default.
• W2904571803 cites W2953268131 @default.
• W2904571803 cites W3100840288 @default.
• W2904571803 cites W4236922098 @default.
• W2904571803 cites W4240035468 @default.
• W2904571803 cites W788427216 @default.
• W2904571803 doi "https://doi.org/10.1021/acs.jctc.8b01120" @default.
• W2904571803 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30525610" @default.
• W2904571803 hasPublicationYear "2018" @default.
• W2904571803 type Work @default.
• W2904571803 sameAs 2904571803 @default.
• W2904571803 citedByCount "55" @default.
• W2904571803 countsByYear W29045718032019 @default.
• W2904571803 countsByYear W29045718032020 @default.
• W2904571803 countsByYear W29045718032021 @default.
• W2904571803 countsByYear W29045718032022 @default.
• W2904571803 countsByYear W29045718032023 @default.
• W2904571803 crossrefType "journal-article" @default.
• W2904571803 hasAuthorship W2904571803A5006555023 @default.
• W2904571803 hasAuthorship W2904571803A5031727569 @default.
• W2904571803 hasAuthorship W2904571803A5041302371 @default.
• W2904571803 hasConcept C113603373 @default.
• W2904571803 hasConcept C121332964 @default.
• W2904571803 hasConcept C147724859 @default.
• W2904571803 hasConcept C184779094 @default.

• next