Ion-orbital coupling in Car-Parrinello calculations of hydrogen-bond vibrational dynamics: Case study with the NH3-HCl dimer

Ion-orbital coupling in Car-Parrinello calculations of hydrogen-bond vibrational dynamics: Case study with the NH3-HCl dimer

10.1063/1.3633273

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Bibliographic Details
Main Authors: Ong, S.W., Lee, B.X.B., Kang, H.C.
Other Authors: CHEMISTRY
Format: Article
Published: 2014
Online Access:http://scholarbank.nus.edu.sg/handle/10635/94104
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Institution: National University of Singapore
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Summary:10.1063/1.3633273

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