Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces

Riccardo Spezia, Emilio Martínez-Nuñez, Saulo Vazquez, William L. Hase

Research output: Contribution to journalReview article

9 Scopus citations

Abstract

In this Introduction, we show the basic problems of non-statistical and non-equilibrium phenomena related to the papers collected in this themed issue. Over the past few years, significant advances in both computing power and development of theories have allowed the study of larger systems, increasing the time length of simulations and improving the quality of potential energy surfaces. In particular, the possibility of using quantum chemistry to calculate energies and forces 'on the fly' has paved the way to directly study chemical reactions. This has provided a valuable tool to explore molecular mechanisms at given temperatures and energies and to see whether these reactive trajectories follow statistical laws and/or minimum energy pathways. This themed issue collects different aspects of the problem and gives an overview of recent works and developments in different contexts, from the gas phase to the condensed phase to excited states.

Original languageEnglish
Article number20170035
JournalPhilosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
Volume375
Issue number2092
DOIs
StatePublished - Apr 28 2017

Keywords

  • Chemical dynamics
  • Non-intrinsic reaction coordinate dynamics
  • Theory of chemical reactivity
  • Transition state theory

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