2012
DOI: 10.1002/wcms.1132
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Direct chemical dynamics simulations: coupling of classical and quasiclassical trajectories with electronic structure theory

Abstract: In classical and quasiclassical trajectory chemical dynamics simulations, the atomistic dynamics of collisions, chemical reactions, and energy transfer are studied by solving the classical equations of motion. These equations require the potential energy and its gradient for the chemical system under study, and they may be obtained directly from an electronic structure theory. This article reviews such direct dynamics simulations. The accuracy of classical chemical dynamics is considered, with simulations high… Show more

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Cited by 101 publications
(121 citation statements)
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“…For obtaining branching ratios, MD simulations are required. Such a MD simulation can be performed efficiently starting either from TSs with a proper initial condition sampling at TS or from reactant regions using a collective coordinate approach such as meta‐dynamics …”
Section: Bifurcationmentioning
confidence: 99%
“…For obtaining branching ratios, MD simulations are required. Such a MD simulation can be performed efficiently starting either from TSs with a proper initial condition sampling at TS or from reactant regions using a collective coordinate approach such as meta‐dynamics …”
Section: Bifurcationmentioning
confidence: 99%
“…The strategy that we follow is to use the Born-Oppenheimer molecular dynamics (BOMD) 20,21 approach to visualize the reaction in a box, our "nanoreactor" in the spirit of Ref. 22 , whereby the system explores the potential energy surface at a specified temperature, simulated by a Nosé-Hoover thermalizing bath 23 .…”
Section: Table Of Contents (Toc)mentioning
confidence: 99%
“…Trajectory calculations on the underlying potential energy surface (PES) represent the straightforward way to obtain directly reaction rates 19 . Unfortunately these calculations require high computational costs and only for systems of few atoms can be done efficiently.…”
Section: Introductionmentioning
confidence: 99%