Matches in SemOpenAlex for { <https://semopenalex.org/work/W2322356413> ?p ?o ?g. }
- W2322356413 endingPage "18326" @default.
- W2322356413 startingPage "18318" @default.
- W2322356413 abstract "The adsorption of glycine (Gly) on titania in water solution and its preferred binding modes are studied by means of classical reactive (ReaxFF) and nonreactive molecular dynamics simulations. A small cluster made of a few glycine molecules, surrounded by water molecules, is placed close to the TiO2(110) surface and its initial motion toward the substrate is described through classical reactive dynamics. Glycine appears to be less easily and strongly adsorbed on the surface in solution than in the gas phase due to its competition with the surrounding water molecules. Indeed, in line with the experimental observations, the preferential binding mode of glycine in solution is found to be a monodentate coordination of one of its carboxyl oxygens to a Ti surface site. The potential of mean constraint force (PMF) method, combined with the classical nonreactive molecular dynamics simulations, was used to calculate the change in free energy upon glycine adsorption and the results obtained through exhaustive sampling confirm the reactive dynamics view." @default.
- W2322356413 created "2016-06-24" @default.
- W2322356413 creator A5030000848 @default.
- W2322356413 creator A5067355470 @default.
- W2322356413 creator A5083163638 @default.
- W2322356413 date "2012-08-15" @default.
- W2322356413 modified "2023-09-27" @default.
- W2322356413 title "Journey toward the Surface: How Glycine Adsorbs on Titania in Water Solution" @default.
- W2322356413 cites W1965912107 @default.
- W2322356413 cites W1966078827 @default.
- W2322356413 cites W1966597441 @default.
- W2322356413 cites W1971354347 @default.
- W2322356413 cites W1975907747 @default.
- W2322356413 cites W1976499671 @default.
- W2322356413 cites W1976806468 @default.
- W2322356413 cites W1977062440 @default.
- W2322356413 cites W1978680610 @default.
- W2322356413 cites W1979446670 @default.
- W2322356413 cites W1979680610 @default.
- W2322356413 cites W1984348699 @default.
- W2322356413 cites W1986252415 @default.
- W2322356413 cites W1991794210 @default.
- W2322356413 cites W1992035208 @default.
- W2322356413 cites W2005503338 @default.
- W2322356413 cites W2007712274 @default.
- W2322356413 cites W2008698790 @default.
- W2322356413 cites W2016989590 @default.
- W2322356413 cites W2017019577 @default.
- W2322356413 cites W2017469527 @default.
- W2322356413 cites W2019817653 @default.
- W2322356413 cites W2023320232 @default.
- W2322356413 cites W2028132409 @default.
- W2322356413 cites W2028198546 @default.
- W2322356413 cites W2028702957 @default.
- W2322356413 cites W2029123995 @default.
- W2322356413 cites W2029279921 @default.
- W2322356413 cites W2030760447 @default.
- W2322356413 cites W2035266068 @default.
- W2322356413 cites W2041638382 @default.
- W2322356413 cites W2042042558 @default.
- W2322356413 cites W2042060162 @default.
- W2322356413 cites W2048593871 @default.
- W2322356413 cites W2051622977 @default.
- W2322356413 cites W2053604067 @default.
- W2322356413 cites W2057375772 @default.
- W2322356413 cites W2059553991 @default.
- W2322356413 cites W2059778438 @default.
- W2322356413 cites W2059970974 @default.
- W2322356413 cites W2061965551 @default.
- W2322356413 cites W2067174909 @default.
- W2322356413 cites W2068625979 @default.
- W2322356413 cites W2071156175 @default.
- W2322356413 cites W2075998543 @default.
- W2322356413 cites W2083564512 @default.
- W2322356413 cites W2093067271 @default.
- W2322356413 cites W2093694401 @default.
- W2322356413 cites W2094258676 @default.
- W2322356413 cites W2099606293 @default.
- W2322356413 cites W2100320307 @default.
- W2322356413 cites W2103080623 @default.
- W2322356413 cites W2122199548 @default.
- W2322356413 cites W2131757000 @default.
- W2322356413 cites W2140915854 @default.
- W2322356413 cites W2141115707 @default.
- W2322356413 cites W2144288821 @default.
- W2322356413 cites W2152880389 @default.
- W2322356413 cites W2155155530 @default.
- W2322356413 cites W2169217049 @default.
- W2322356413 cites W2169250294 @default.
- W2322356413 cites W2313824508 @default.
- W2322356413 cites W2315083338 @default.
- W2322356413 cites W2318554132 @default.
- W2322356413 cites W2318869543 @default.
- W2322356413 cites W2328170121 @default.
- W2322356413 cites W4240873916 @default.
- W2322356413 doi "https://doi.org/10.1021/jp3060729" @default.
- W2322356413 hasPublicationYear "2012" @default.
- W2322356413 type Work @default.
- W2322356413 sameAs 2322356413 @default.
- W2322356413 citedByCount "31" @default.
- W2322356413 countsByYear W23223564132013 @default.
- W2322356413 countsByYear W23223564132014 @default.
- W2322356413 countsByYear W23223564132015 @default.
- W2322356413 countsByYear W23223564132016 @default.
- W2322356413 countsByYear W23223564132017 @default.
- W2322356413 countsByYear W23223564132018 @default.
- W2322356413 countsByYear W23223564132019 @default.
- W2322356413 countsByYear W23223564132022 @default.
- W2322356413 countsByYear W23223564132023 @default.
- W2322356413 crossrefType "journal-article" @default.
- W2322356413 hasAuthorship W2322356413A5030000848 @default.
- W2322356413 hasAuthorship W2322356413A5067355470 @default.
- W2322356413 hasAuthorship W2322356413A5083163638 @default.
- W2322356413 hasConcept C115624301 @default.
- W2322356413 hasConcept C147597530 @default.
- W2322356413 hasConcept C147789679 @default.
- W2322356413 hasConcept C150394285 @default.
- W2322356413 hasConcept C159467904 @default.