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Cover Image, Volume 41, Issue 3
Publication year - 2020
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.25883
Subject(s) - oniom , cover (algebra) , citation , computer science , set (abstract data type) , volume (thermodynamics) , image (mathematics) , information retrieval , chemistry , library science , artificial intelligence , thermodynamics , physics , molecule , mechanical engineering , engineering , organic chemistry , programming language
In the article by Angela Wilson and colleagues on page 171, COSMO, C‐PCM, and SMD were utilized within the hybrid multilevel ONIOM approach to calculate the p K a s of a set of transition metal hydrides in acetonitrile using a direct thermodynamic scheme. The influence of density functional and basis set choice, as well as model layer size within the ONIOM method and other factors, were examined and calibrated to experimental p K a values. DOI: 10.1002/jcc.26057