Computational and methodological elements for nonadiabatic trajectory dynamics simulations of molecules

Mario Barbatti; Ron Shepard; Hans Lischka

Computational and methodological elements for nonadiabatic trajectory dynamics simulations of molecules

Mario Barbatti, Ron Shepard, Hans Lischka

Chemistry and Biochemistry

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

11 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 language	English
Title of host publication	Conical Intersections
Subtitle of host publication	Theory, Computation and Experiment
Publisher	World Scientific Publishing Co.
Pages	415-462
Number of pages	48
ISBN (Electronic)	9789814313452
State	Published - Jan 1 2011

Cite this

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Computational and methodological elements for nonadiabatic trajectory dynamics simulations of molecules

Abstract

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