Direct chemical dynamics simulations: Coupling of classical and quasiclassical trajectories with electronic structure theory

Wiley Interdisciplinary Reviews: Computational Molecular Science

Volumn 3, Issue 3, 2013, Pages 296-316

  Paranjothy, Manikandan ^a   Sun, Rui ^a   Zhuang, Yu ^a   Hase, William L ^a  

^a TEXAS TECH UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONICAL INTERSECTION; ELECTRONIC STRUCTURE THEORY; ENERGY PARTITIONING; POST-TRANSITION STATE; PREDICTOR-CORRECTOR ALGORITHM; QUASICLASSICAL TRAJECTORIES; UNIMOLECULAR DECOMPOSITIONS; UNIMOLECULAR REACTIONS;

ALGORITHMS; CARBON DIOXIDE; CHEMICAL REACTIONS; DYNAMICS; ELECTRONIC STRUCTURE; ENERGY TRANSFER; EPOXY RESINS; EQUATIONS OF MOTION; ETHYLENE; MATRIX ALGEBRA; SELF ASSEMBLED MONOLAYERS; TRAJECTORIES;

FLUORINE;

EID: 84876497743     PISSN: 17590876     EISSN: 17590884     Source Type: Journal    
DOI: 10.1002/wcms.1132     Document Type: Review

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