Conformational ensembles and sampled energy landscapes: Analysis and comparison

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Frédéric Cazals1, Tom Dreyfus1, Dorian Mazauric1

  • 1Inria 2004 route des Lucioles, BP 93, F-06902 Sophia-Antipolis, FRANCE.

Journal of Computational Chemistry
|May 22, 2015
PubMed

Keywords:
Morse theoryenergy landscapesmolecular conformationsoptimal transportoptimizationsampling

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