Metadynamics as a tool for exploring free energy landscapes of chemical reactions
Article Abstract:
The metadynamics is a relatively new molecular dynamics technique aimed to enhance the sampling of separated regions in phase space and map out the underlying free energy landscape as a function of a small number of underlying free energy landscape as a function of a small number of order parameters or collective variables. The role of metadynamics in the search of transition states, local minima, reaction paths, free energy profiles, and reaction coordinates among a growing list of alternative methods.
Publication Name: Accounts of Chemical Research
Subject: Science and technology
ISSN: 0001-4842
Year: 2006
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Nonadiabatic dynamics of condensed phase rate processes
Article Abstract:
A method based on the quantum-classical Liouville equation, which clearly prescribes the details of the coupling between the quantum and classical degrees of freedom is described. With the help of this machinery, the computation of rare constants of reactions involving quantum particles immersed in a classical bath is shown and the use of this method on a model for proton transfer in a molecular complex dissolved in a polar solvent is illustrated.
Publication Name: Accounts of Chemical Research
Subject: Science and technology
ISSN: 0001-4842
Year: 2006
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Non-Born - Oppenheimer molecular dynamics
Article Abstract:
Electronically nonadiabatic or non-Born-Oppenheimer chemical processes (photodissociation, charge-transfer, etc.) involve a nonradiative change in the electronic state of the system. The concept of single-surface molecular dynamics trajectory is generalized to that of coupled-surface non Born - Oppenheimer trajectory that evolves semiclassically under the influence of two or more electronic states and their couplings.
Publication Name: Accounts of Chemical Research
Subject: Science and technology
ISSN: 0001-4842
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
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