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Cover Image, Volume 36, Issue 12
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23917
Subject(s) - cover (algebra) , computer science , citation , volume (thermodynamics) , information retrieval , artificial intelligence , library science , physics , thermodynamics , engineering , mechanical engineering
Semi‐emprical methods offer a cheap, yet physically thorough description of electronic effects in liquid water. However, the popular Neglect of Diatomic Differential Overlap (NDDO) method PM6 incorrectly describes water's basic structure. On page 934 (DOI: 10.1002/jcc.23887 ), Matthew Welborn, Jiahao Chen, Lee‐Ping Wang, and Troy Van Voorhis examine why PM6 fails for water, and employ force matching to create an improved NDDO model of water. The top part of the image shows a representative hydrogen‐bonding structure of our model while the bottom shows the potential energy surface of the water dimer in the model.