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Characterizing and Contrasting Structural Proton Transport Mechanisms in Azole Hydrogen Bond Networks Using Ab Initio Molecular Dynamics

Journal Article · · Journal of Physical Chemistry Letters
 [1];  [2];  [1]
  1. Department of Chemistry, Stanford University, Stanford, California 94305, United States
  2. Department of Chemistry, New York University, New York, New York 10003, United States; Courant Institute of Mathematical Science, New York University, New York, New York 10012, United States; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, 3663 Zhongshan Road North, Shanghai 200062, China
+ Show Author Affiliations

Not provided.

Research Organization:
Case Western Reserve Univ., Cleveland, OH (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0019409
OSTI ID:
1853229
Journal Information:
Journal of Physical Chemistry Letters, Vol. 12, Issue 36; ISSN 1948-7185
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

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