Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces.
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.This article is part of the themed issue 'Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces'.
Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement, CEA CNRS Université Paris Saclay, 91025 Evry, France riccardo.spezia@univ-evry.fr.|LAMBE, Université d'Evry, 91025 Evry, France.
Riccardo
R
Spezia
Departamento de Química Física and Centro Singular de Investigación en Química, Biológica y Materiales Moleculares (CIQUS), Campus Vida, Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Spain.
Emilio
E
Martínez-Nuñez
Departamento de Química Física and Centro Singular de Investigación en Química, Biológica y Materiales Moleculares (CIQUS), Campus Vida, Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Spain.
Saulo
S
Vazquez
Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, TX 79409, USA.
William L
WL
Hase
chemical dynamics; non-intrinsic reaction coordinate dynamics; theory of chemical reactivity; transition state theory