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Ab initio reaction models from hybrid reactive molecular dynamics and quantum chemistry simulations
Ab initio reaction models from hybrid reactive molecular dynamics and quantum chemistry simulations
2017
Malte Döntgen
Leif C. Kröger
Franz Schmalz
Kai Leonhard
Marie-Dominique Przybylski-Freund
Wassja A. Kopp
Keywords:
Computational chemistry
Ab initio
Molecular dynamics
Quantum chemistry
Chemistry
Chemical physics
Materials science
reaction model
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