Direct Chemical Dynamics Simulations.

Λεπτομέρειες βιβλιογραφικής εγγραφής
Τίτλος:	Direct Chemical Dynamics Simulations.
Συγγραφείς:	Pratihar S; Department of Chemistry and Biochemistry, Texas Tech University , Lubbock, Texas 79409-1061, United States., Ma X; Department of Chemistry and Biochemistry, Texas Tech University , Lubbock, Texas 79409-1061, United States., Homayoon Z; Department of Chemistry and Biochemistry, Texas Tech University , Lubbock, Texas 79409-1061, United States., Barnes GL; Department of Chemistry and Biochemistry, Siena College , Loudonville, New York 12211, United States., Hase WL; Department of Chemistry and Biochemistry, Texas Tech University , Lubbock, Texas 79409-1061, United States.
Πηγή:	Journal of the American Chemical Society [J Am Chem Soc] 2017 Mar 15; Vol. 139 (10), pp. 3570-3590. Date of Electronic Publication: 2017 Feb 09.
Τύπος έκδοσης:	Journal Article; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.
Γλώσσα:	English
Στοιχεία περιοδικού:	Publisher: American Chemical Society Country of Publication: United States NLM ID: 7503056 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5126 (Electronic) Linking ISSN: 00027863 NLM ISO Abbreviation: J Am Chem Soc Subsets: MEDLINE
Imprint Name(s):	Publication: Washington, DC : American Chemical Society Original Publication: Easton, Pa. [etc.]
Ιατρικοί όροι (MeSH):	Molecular Dynamics Simulation* , Quantum Theory*, Electrons ; Molecular Structure
Περίληψη:	In a direct dynamics simulation, the technologies of chemical dynamics and electronic structure theory are coupled so that the potential energy, gradient, and Hessian required from the simulation are obtained directly from the electronic structure theory. These simulations are extensively used to (1) interpret experimental results and understand the atomic-level dynamics of chemical reactions; (2) illustrate the ability of classical simulations to correctly interpret and predict chemical dynamics when quantum effects are expected to be unimportant; (3) obtain the correct classical dynamics predicted by an electronic structure theory; (4) determine a deeper understanding of when statistical theories are valid for predicting the mechanisms and rates of chemical reactions; and (5) discover new reaction pathways and chemical dynamics. Direct dynamics simulation studies are described for bimolecular SN2 nucleophilic substitution, unimolecular decomposition, post-transition-state dynamics, mass spectrometry experiments, and semiclassical vibrational spectra. Also included are discussions of quantum effects, the accuracy of classical chemical dynamics simulation, and the methodology of direct dynamics.
Entry Date(s):	Date Created: 20170125 Date Completed: 20180604 Latest Revision: 20180604
Update Code:	20260130
DOI:	10.1021/jacs.6b12017
PMID:	28118543
Βάση Δεδομένων:	MEDLINE

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