Matches in SemOpenAlex for { <https://semopenalex.org/work/W3167641565> ?p ?o ?g. }
- W3167641565 endingPage "87" @default.
- W3167641565 startingPage "69" @default.
- W3167641565 abstract "First principles molecular dynamics is a simulation technique that couples the sampling power of molecular dynamics simulations with the accuracy of quantum chemical calculations. It can thus be used to investigate the dynamics of complex chemical systems at the atomic scale, accounting for the system's electronic structure during time evolution. First principles molecular dynamics is thus a leading computational technique for studying chemical reactivity and catalysis. It is particularly suited to treating realistic models, with explicit inclusion of the catalyst's environment. After briefly reviewing the methodological developments, we discuss recent studies that exemplify the mechanistic insights and overall information gained from applying this computational approach to challenging catalytic systems." @default.
- W3167641565 created "2021-06-22" @default.
- W3167641565 creator A5000266480 @default.
- W3167641565 creator A5062592876 @default.
- W3167641565 date "2021-06-01" @default.
- W3167641565 modified "2023-10-18" @default.
- W3167641565 title "The role of first principles simulations in studying (bio)catalytic processes" @default.
- W3167641565 cites W1551839668 @default.
- W3167641565 cites W1963995042 @default.
- W3167641565 cites W1966394900 @default.
- W3167641565 cites W1966445240 @default.
- W3167641565 cites W1967218094 @default.
- W3167641565 cites W1974974739 @default.
- W3167641565 cites W1980179156 @default.
- W3167641565 cites W1981306263 @default.
- W3167641565 cites W1981368803 @default.
- W3167641565 cites W1983623127 @default.
- W3167641565 cites W1983731524 @default.
- W3167641565 cites W1991329443 @default.
- W3167641565 cites W1992077039 @default.
- W3167641565 cites W1996384061 @default.
- W3167641565 cites W2001319816 @default.
- W3167641565 cites W2004303971 @default.
- W3167641565 cites W2008763459 @default.
- W3167641565 cites W2012817868 @default.
- W3167641565 cites W2014034540 @default.
- W3167641565 cites W2017535115 @default.
- W3167641565 cites W2017682190 @default.
- W3167641565 cites W2019266755 @default.
- W3167641565 cites W2019555480 @default.
- W3167641565 cites W2019842352 @default.
- W3167641565 cites W2022673202 @default.
- W3167641565 cites W2023271753 @default.
- W3167641565 cites W2028054907 @default.
- W3167641565 cites W2029779217 @default.
- W3167641565 cites W2033084115 @default.
- W3167641565 cites W2038576921 @default.
- W3167641565 cites W2039019561 @default.
- W3167641565 cites W2041421251 @default.
- W3167641565 cites W2043929927 @default.
- W3167641565 cites W2044034732 @default.
- W3167641565 cites W2045422146 @default.
- W3167641565 cites W2046001409 @default.
- W3167641565 cites W2049738344 @default.
- W3167641565 cites W2052014829 @default.
- W3167641565 cites W2052987266 @default.
- W3167641565 cites W2053947166 @default.
- W3167641565 cites W2054642084 @default.
- W3167641565 cites W2056661808 @default.
- W3167641565 cites W2058971275 @default.
- W3167641565 cites W2060491737 @default.
- W3167641565 cites W2060526630 @default.
- W3167641565 cites W2063318074 @default.
- W3167641565 cites W2065715767 @default.
- W3167641565 cites W2075123098 @default.
- W3167641565 cites W2076026976 @default.
- W3167641565 cites W2080741533 @default.
- W3167641565 cites W2085336624 @default.
- W3167641565 cites W2085376942 @default.
- W3167641565 cites W2086957099 @default.
- W3167641565 cites W2092157292 @default.
- W3167641565 cites W2094279870 @default.
- W3167641565 cites W2095038893 @default.
- W3167641565 cites W2099371274 @default.
- W3167641565 cites W2099490136 @default.
- W3167641565 cites W2099805477 @default.
- W3167641565 cites W2101938743 @default.
- W3167641565 cites W2106903099 @default.
- W3167641565 cites W2110872379 @default.
- W3167641565 cites W2111705896 @default.
- W3167641565 cites W2113541957 @default.
- W3167641565 cites W2123817743 @default.
- W3167641565 cites W2127411665 @default.
- W3167641565 cites W2131085566 @default.
- W3167641565 cites W2132592887 @default.
- W3167641565 cites W2133094266 @default.
- W3167641565 cites W2133465431 @default.
- W3167641565 cites W2139027493 @default.
- W3167641565 cites W2143981217 @default.
- W3167641565 cites W2144005862 @default.
- W3167641565 cites W2147022472 @default.
- W3167641565 cites W2154670681 @default.
- W3167641565 cites W2157656310 @default.
- W3167641565 cites W2161545948 @default.
- W3167641565 cites W2169257298 @default.
- W3167641565 cites W2171970785 @default.
- W3167641565 cites W2265760458 @default.
- W3167641565 cites W2271736303 @default.
- W3167641565 cites W2286101982 @default.
- W3167641565 cites W2314666754 @default.
- W3167641565 cites W2316509125 @default.
- W3167641565 cites W2322368868 @default.
- W3167641565 cites W2332848907 @default.
- W3167641565 cites W2411910110 @default.
- W3167641565 cites W2419909218 @default.
- W3167641565 cites W2474259379 @default.
- W3167641565 cites W2513316487 @default.
- W3167641565 cites W2520702570 @default.