Matches in SemOpenAlex for { <https://semopenalex.org/work/W4225638093> ?p ?o ?g. }
- W4225638093 abstract "The FlexiBLE embedding method introduced in Paper I [Z. Shen and W. J. Glover, J. Chem. Phys. 155, 224112 (2021)] is applied to explore the structure and dynamics of the aqueous solvated electron at an all-electron density functional theory Quantum Mechanics/Molecular Mechanics level. Compared to a one-electron mixed quantum/classical description, we find the dynamics of the many-electron model of the hydrated electron exhibits enhanced coupling to water OH stretch modes. Natural bond orbital analysis reveals this coupling is due to significant population of water OH σ* orbitals, reaching 20%. Based on this, we develop a minimal frontier orbital picture of the hydrated electron involving a cavity orbital and important coupling to 4-5 coordinating OH σ* orbitals. Implications for the interpretation of the spectroscopy of this interesting species are discussed." @default.
- W4225638093 created "2022-05-05" @default.
- W4225638093 creator A5011746218 @default.
- W4225638093 creator A5051444608 @default.
- W4225638093 creator A5089528564 @default.
- W4225638093 date "2021-12-13" @default.
- W4225638093 modified "2023-10-18" @default.
- W4225638093 title "Flexible boundary layer using exchange for embedding theories. II. QM/MM dynamics of the hydrated electron" @default.
- W4225638093 cites W1964752287 @default.
- W4225638093 cites W1968417896 @default.
- W4225638093 cites W1968666708 @default.
- W4225638093 cites W1969456011 @default.
- W4225638093 cites W1970329553 @default.
- W4225638093 cites W1972172960 @default.
- W4225638093 cites W1972279780 @default.
- W4225638093 cites W1979949205 @default.
- W4225638093 cites W1981225934 @default.
- W4225638093 cites W1982356449 @default.
- W4225638093 cites W1982703140 @default.
- W4225638093 cites W1988797087 @default.
- W4225638093 cites W1989595251 @default.
- W4225638093 cites W1991430032 @default.
- W4225638093 cites W1993077801 @default.
- W4225638093 cites W1998489960 @default.
- W4225638093 cites W2000411584 @default.
- W4225638093 cites W2010227867 @default.
- W4225638093 cites W2010734371 @default.
- W4225638093 cites W2011348214 @default.
- W4225638093 cites W2014063669 @default.
- W4225638093 cites W2016058684 @default.
- W4225638093 cites W2016354413 @default.
- W4225638093 cites W2016647290 @default.
- W4225638093 cites W2023271753 @default.
- W4225638093 cites W2025052186 @default.
- W4225638093 cites W2025523626 @default.
- W4225638093 cites W2026172453 @default.
- W4225638093 cites W2029130189 @default.
- W4225638093 cites W2036628462 @default.
- W4225638093 cites W2043979193 @default.
- W4225638093 cites W2048211839 @default.
- W4225638093 cites W2051669046 @default.
- W4225638093 cites W2057477511 @default.
- W4225638093 cites W2060125579 @default.
- W4225638093 cites W2062320396 @default.
- W4225638093 cites W2066620180 @default.
- W4225638093 cites W2067970470 @default.
- W4225638093 cites W2069463346 @default.
- W4225638093 cites W2071040663 @default.
- W4225638093 cites W2071551596 @default.
- W4225638093 cites W2074974429 @default.
- W4225638093 cites W2075240106 @default.
- W4225638093 cites W2078241961 @default.
- W4225638093 cites W2080131977 @default.
- W4225638093 cites W2084871992 @default.
- W4225638093 cites W2086957099 @default.
- W4225638093 cites W2089161466 @default.
- W4225638093 cites W2092930273 @default.
- W4225638093 cites W2096747776 @default.
- W4225638093 cites W2098455318 @default.
- W4225638093 cites W2101401014 @default.
- W4225638093 cites W2132592887 @default.
- W4225638093 cites W2135182601 @default.
- W4225638093 cites W2152574622 @default.
- W4225638093 cites W2155417823 @default.
- W4225638093 cites W2161545948 @default.
- W4225638093 cites W2317980582 @default.
- W4225638093 cites W2322368868 @default.
- W4225638093 cites W2409185211 @default.
- W4225638093 cites W2409419062 @default.
- W4225638093 cites W2413504267 @default.
- W4225638093 cites W2514193402 @default.
- W4225638093 cites W2604390324 @default.
- W4225638093 cites W2606772335 @default.
- W4225638093 cites W2610088741 @default.
- W4225638093 cites W2747362313 @default.
- W4225638093 cites W2917120252 @default.
- W4225638093 cites W2936722044 @default.
- W4225638093 cites W2946401421 @default.
- W4225638093 cites W2949223833 @default.
- W4225638093 cites W2955949443 @default.
- W4225638093 cites W2969546198 @default.
- W4225638093 cites W2970666334 @default.
- W4225638093 cites W2971725856 @default.
- W4225638093 cites W2999020473 @default.
- W4225638093 cites W3128119843 @default.
- W4225638093 cites W4225711396 @default.
- W4225638093 doi "https://doi.org/10.1063/5.0067861" @default.
- W4225638093 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34911320" @default.
- W4225638093 hasPublicationYear "2021" @default.
- W4225638093 type Work @default.
- W4225638093 citedByCount "9" @default.
- W4225638093 countsByYear W42256380932021 @default.
- W4225638093 countsByYear W42256380932022 @default.
- W4225638093 countsByYear W42256380932023 @default.
- W4225638093 crossrefType "journal-article" @default.
- W4225638093 hasAuthorship W4225638093A5011746218 @default.
- W4225638093 hasAuthorship W4225638093A5051444608 @default.
- W4225638093 hasAuthorship W4225638093A5089528564 @default.
- W4225638093 hasBestOaLocation W42256380932 @default.
- W4225638093 hasConcept C121332964 @default.