Matches in SemOpenAlex for { <https://semopenalex.org/work/W1135845061> ?p ?o ?g. }
- W1135845061 abstract "A detailed analysis of the proton solvation structure and transport properties in aqueous solutions is performed using classical molecular dynamics simulations. A refined two-state empirical valence bond (aTS-EVB) method, which is based on the EVB model of Walbran and Kornyshev and the anharmonic water force field, is developed in order to describe efficiently excess proton transport via the Grotthuss mechanism. The new aTS-EVB model clearly satisfies the requirement for simpler and faster calculation, because of the simplicity of the two-state EVB algorithm, while providing a better description of diffusive dynamics of the excess proton and water in comparison with the previous two-state EVB models, which significantly improves agreement with the available experimental data. The results of activation energies for the excess proton and water calculated between 300 and 340 K (the temperature range used in this study) are also found to be in good agreement with the corresponding experimental data." @default.
- W1135845061 created "2016-06-24" @default.
- W1135845061 creator A5031528451 @default.
- W1135845061 creator A5043875743 @default.
- W1135845061 creator A5066979731 @default.
- W1135845061 date "2015-07-06" @default.
- W1135845061 modified "2023-10-03" @default.
- W1135845061 title "A modified two-state empirical valence bond model for proton transport in aqueous solutions" @default.
- W1135845061 cites W1576668315 @default.
- W1135845061 cites W1648674963 @default.
- W1135845061 cites W1964975829 @default.
- W1135845061 cites W1967800787 @default.
- W1135845061 cites W1968417896 @default.
- W1135845061 cites W1968666708 @default.
- W1135845061 cites W1969659779 @default.
- W1135845061 cites W1971462682 @default.
- W1135845061 cites W1972310942 @default.
- W1135845061 cites W1975834451 @default.
- W1135845061 cites W1976499671 @default.
- W1135845061 cites W1977874381 @default.
- W1135845061 cites W1978278823 @default.
- W1135845061 cites W1983488972 @default.
- W1135845061 cites W1985761805 @default.
- W1135845061 cites W1987178045 @default.
- W1135845061 cites W1987297119 @default.
- W1135845061 cites W1990208157 @default.
- W1135845061 cites W1991794210 @default.
- W1135845061 cites W1992279774 @default.
- W1135845061 cites W1993263159 @default.
- W1135845061 cites W1996926462 @default.
- W1135845061 cites W1997562335 @default.
- W1135845061 cites W1999886882 @default.
- W1135845061 cites W2000456051 @default.
- W1135845061 cites W2004448508 @default.
- W1135845061 cites W2005241888 @default.
- W1135845061 cites W2009592144 @default.
- W1135845061 cites W2013885842 @default.
- W1135845061 cites W2019546094 @default.
- W1135845061 cites W2021850817 @default.
- W1135845061 cites W2024891605 @default.
- W1135845061 cites W2025158922 @default.
- W1135845061 cites W2026509698 @default.
- W1135845061 cites W2029042254 @default.
- W1135845061 cites W2035687084 @default.
- W1135845061 cites W2043340061 @default.
- W1135845061 cites W2049475242 @default.
- W1135845061 cites W2050725147 @default.
- W1135845061 cites W2051606057 @default.
- W1135845061 cites W2055841770 @default.
- W1135845061 cites W2058955158 @default.
- W1135845061 cites W2063201110 @default.
- W1135845061 cites W2063313078 @default.
- W1135845061 cites W2066085728 @default.
- W1135845061 cites W2067910314 @default.
- W1135845061 cites W2073790145 @default.
- W1135845061 cites W2073843097 @default.
- W1135845061 cites W2077501220 @default.
- W1135845061 cites W2078184681 @default.
- W1135845061 cites W2081926166 @default.
- W1135845061 cites W2082433219 @default.
- W1135845061 cites W2082475019 @default.
- W1135845061 cites W2084991190 @default.
- W1135845061 cites W2085281735 @default.
- W1135845061 cites W2086786922 @default.
- W1135845061 cites W2087596773 @default.
- W1135845061 cites W2116698685 @default.
- W1135845061 cites W2127400370 @default.
- W1135845061 cites W2135402124 @default.
- W1135845061 cites W2143981217 @default.
- W1135845061 cites W2146462263 @default.
- W1135845061 cites W2154248572 @default.
- W1135845061 cites W2171697771 @default.
- W1135845061 cites W2318348044 @default.
- W1135845061 cites W2318722737 @default.
- W1135845061 cites W2321737559 @default.
- W1135845061 cites W2327228009 @default.
- W1135845061 cites W2332886019 @default.
- W1135845061 cites W2333022878 @default.
- W1135845061 cites W2500507347 @default.
- W1135845061 cites W2950284345 @default.
- W1135845061 cites W4241663859 @default.
- W1135845061 cites W4253312898 @default.
- W1135845061 doi "https://doi.org/10.1063/1.4926394" @default.
- W1135845061 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26156482" @default.
- W1135845061 hasPublicationYear "2015" @default.
- W1135845061 type Work @default.
- W1135845061 sameAs 1135845061 @default.
- W1135845061 citedByCount "10" @default.
- W1135845061 countsByYear W11358450612016 @default.
- W1135845061 countsByYear W11358450612017 @default.
- W1135845061 countsByYear W11358450612018 @default.
- W1135845061 countsByYear W11358450612019 @default.
- W1135845061 countsByYear W11358450612022 @default.
- W1135845061 countsByYear W11358450612023 @default.
- W1135845061 crossrefType "journal-article" @default.
- W1135845061 hasAuthorship W1135845061A5031528451 @default.
- W1135845061 hasAuthorship W1135845061A5043875743 @default.
- W1135845061 hasAuthorship W1135845061A5066979731 @default.
- W1135845061 hasConcept C121332964 @default.
- W1135845061 hasConcept C139358910 @default.