Matches in SemOpenAlex for { <https://semopenalex.org/work/W4387012237> ?p ?o ?g. }
- W4387012237 endingPage "8804" @default.
- W4387012237 startingPage "8796" @default.
- W4387012237 abstract "We present a combined simulation method of single-component artificial force induced reaction (SC-AFIR) and effective screening medium combined with the reference interaction site model (ESM-RISM), termed SC-AFIR+ESM-RISM. SC-AFIR automatically and systematically explores the chemical reaction pathway, and ESM-RISM directly simulates the precise electronic structure at the solid–liquid interface. Hence, SC-AFIR+ESM-RISM enables us to explore reliable reaction pathways at the solid–liquid interface. We applied it to explore the dissociation pathway of an H2O molecule at the Cu(111)/water interface. The reaction path networks of the whole reaction and the minimum energy paths from H2O to H2 + O depend on the interfacial environment. The qualitative difference in the energy diagrams and the resulting change in the kinematically favored dissociation pathway upon changing the solvation environments are discussed. We believe that SC-AFIR+ESM-RISM will be a powerful tool to reveal the details of chemical reactions in surface catalysis and electrochemistry." @default.
- W4387012237 created "2023-09-26" @default.
- W4387012237 creator A5005524440 @default.
- W4387012237 creator A5007539161 @default.
- W4387012237 creator A5019456043 @default.
- W4387012237 creator A5035293042 @default.
- W4387012237 date "2023-09-25" @default.
- W4387012237 modified "2023-10-16" @default.
- W4387012237 title "A Combined Reaction Path Search and Hybrid Solvation Method for the Systematic Exploration of Elementary Reactions at the Solid–Liquid Interface" @default.
- W4387012237 cites W1966025389 @default.
- W4387012237 cites W1974498795 @default.
- W4387012237 cites W1981368803 @default.
- W4387012237 cites W1987161922 @default.
- W4387012237 cites W1992173555 @default.
- W4387012237 cites W2004731257 @default.
- W4387012237 cites W2010922597 @default.
- W4387012237 cites W2011215428 @default.
- W4387012237 cites W2016540952 @default.
- W4387012237 cites W2028056984 @default.
- W4387012237 cites W2030976617 @default.
- W4387012237 cites W2035034028 @default.
- W4387012237 cites W2035220448 @default.
- W4387012237 cites W2040809566 @default.
- W4387012237 cites W2047948320 @default.
- W4387012237 cites W2058214407 @default.
- W4387012237 cites W2058848030 @default.
- W4387012237 cites W2062393760 @default.
- W4387012237 cites W2064454797 @default.
- W4387012237 cites W2068675877 @default.
- W4387012237 cites W2079280953 @default.
- W4387012237 cites W2081592476 @default.
- W4387012237 cites W2104242056 @default.
- W4387012237 cites W2120145199 @default.
- W4387012237 cites W2138645972 @default.
- W4387012237 cites W2149655632 @default.
- W4387012237 cites W2162235098 @default.
- W4387012237 cites W2162393583 @default.
- W4387012237 cites W2230728100 @default.
- W4387012237 cites W2291149458 @default.
- W4387012237 cites W2313251290 @default.
- W4387012237 cites W2419124599 @default.
- W4387012237 cites W2522135447 @default.
- W4387012237 cites W2526743005 @default.
- W4387012237 cites W2570937503 @default.
- W4387012237 cites W2575823937 @default.
- W4387012237 cites W2581493313 @default.
- W4387012237 cites W2617917955 @default.
- W4387012237 cites W2756200313 @default.
- W4387012237 cites W2769451457 @default.
- W4387012237 cites W2772284885 @default.
- W4387012237 cites W2783044354 @default.
- W4387012237 cites W2785648376 @default.
- W4387012237 cites W2800296720 @default.
- W4387012237 cites W2884672557 @default.
- W4387012237 cites W2890801368 @default.
- W4387012237 cites W2898058922 @default.
- W4387012237 cites W2899979244 @default.
- W4387012237 cites W2901793365 @default.
- W4387012237 cites W2902697889 @default.
- W4387012237 cites W2912061931 @default.
- W4387012237 cites W2913564669 @default.
- W4387012237 cites W2979380739 @default.
- W4387012237 cites W3008003415 @default.
- W4387012237 cites W3102306075 @default.
- W4387012237 cites W3106170818 @default.
- W4387012237 cites W3119227629 @default.
- W4387012237 cites W3155612668 @default.
- W4387012237 cites W3170584875 @default.
- W4387012237 cites W3206817636 @default.
- W4387012237 cites W4200326913 @default.
- W4387012237 cites W4211217597 @default.
- W4387012237 cites W4213354555 @default.
- W4387012237 cites W4280617757 @default.
- W4387012237 cites W4285259622 @default.
- W4387012237 cites W4296373991 @default.
- W4387012237 cites W4297424338 @default.
- W4387012237 doi "https://doi.org/10.1021/acs.jpclett.3c02233" @default.
- W4387012237 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37747821" @default.
- W4387012237 hasPublicationYear "2023" @default.
- W4387012237 type Work @default.
- W4387012237 citedByCount "0" @default.
- W4387012237 crossrefType "journal-article" @default.
- W4387012237 hasAuthorship W4387012237A5005524440 @default.
- W4387012237 hasAuthorship W4387012237A5007539161 @default.
- W4387012237 hasAuthorship W4387012237A5019456043 @default.
- W4387012237 hasAuthorship W4387012237A5035293042 @default.
- W4387012237 hasConcept C102931765 @default.
- W4387012237 hasConcept C113843644 @default.
- W4387012237 hasConcept C147597530 @default.
- W4387012237 hasConcept C147789679 @default.
- W4387012237 hasConcept C148093993 @default.
- W4387012237 hasConcept C159467904 @default.
- W4387012237 hasConcept C17525397 @default.
- W4387012237 hasConcept C177801218 @default.
- W4387012237 hasConcept C178790620 @default.
- W4387012237 hasConcept C18553476 @default.
- W4387012237 hasConcept C185592680 @default.
- W4387012237 hasConcept C199360897 @default.