Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters

R. B. Gerber*, D. Shemesh, M. E. Varner, J. Kalinowski, B. Hirshberg

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

36 Scopus citations

Abstract

Recent progress in "on-the-fly" trajectory simulations of molecular reactions, using different electronic structure methods is discussed, with analysis of the insights that such calculations can provide and of the strengths and limitations of the algorithms available. New developments in the use of both ab initio and semi-empirical electronic structure algorithms are described. The emphasis is on: (i) calculations of electronic properties along the reactive trajectories and the unique insights this can contribute to the processes; (ii) electronic structure methods recently introduced to this topic to improve accuracy, extend applicability or enhance computational efficiency. The methods are presented with examples, including new results, of reactions of both isolated molecules and of molecules in media, mostly clusters. Possible future directions for this fast growing field are suggested.

Original languageEnglish
Pages (from-to)9760-9775
Number of pages16
JournalPhysical Chemistry Chemical Physics
Volume16
Issue number21
DOIs
StatePublished - 7 Jun 2014
Externally publishedYes

Funding

FundersFunder number
National Science FoundationCHE 0840513, CHE 0909227

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