Computational and methodological elements for nonadiabatic trajectory dynamics simulations of molecules

Mario Barbatti, Ron Shepard, Hans Lischka

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

20 Scopus citations

Abstract

Dynamics simulation is a powerful tool for investigation of nonadiabatic events in molecular processes. It allows the molecules to explore by themselves the configurational space, to find the main reaction paths and conical intersections, and to determine the different time scales at which the processes occur.

Original languageEnglish
Title of host publicationConical Intersections
Subtitle of host publicationTheory, Computation and Experiment
PublisherWorld Scientific Publishing Co.
Pages415-462
Number of pages48
ISBN (Electronic)9789814313452
StatePublished - Jan 1 2011

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