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Electronically coarse-grained molecular dynamics using quantum Drude oscillators

Jones, A.P. (The University of Edinburgh), Crain, J. (The University of Edinburgh, National Physical Laboratory), Cipcigan, F.S. (The University of Edinburgh), Sokhan, V.P. (National Physical Laboratory), Modani, M. (Systems & Technology Group, IBM India) and Martynaa, G.J. (The University of Edinburgh, Physical Sciences, IBM T. J. Watson Research Center)
Keywords:

water, quantum Drude oscillator, path integral methods, coarse-grained model, many-body dispersion

Document typeArticle
Journal title / SourceMolecular Physics
Peer-reviewed articleYes
Volume111
Issue22-23
Page numbers / Article number3465-3477
Publisher's nameTaylor & Francis Group
Publisher's address (city only)Abingdon
Publication date 2013-10-8
DOI10.1080/00268976.2013.843032
Web URLhttp://www.researchgate.net/publication/260967300_Electronically_coarse-grained_molecular_dynamics_using_quantum_Drude_oscillators
LanguageEnglish

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