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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Quantum dynamics with sparse grids: a combination of Smolyak scheme and cubature. Application to methanol in full

David Lauvergnat1, André Nauts

  • 1Laboratoire de Chimie Physique, Bâtiment 349, CNRS, UMR8000, Univ Paris-Sud, Orsay F-91405, France.

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|July 18, 2013
PubMed

Keywords:
CubatureMethanolSmolyakSparse gridVibrational spectroscopy

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