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A New Era for ab initio Molecular Crystal Lattice Energy Prediction
Author(s) -
Beran Gregory J. O.
Publication year - 2015
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201409823
Subject(s) - ab initio , lattice (music) , lattice energy , crystal structure , crystal structure prediction , benzene , fragment (logic) , ab initio quantum chemistry methods , materials science , electronic structure , total energy , computational chemistry , crystallography , molecular physics , chemical physics , chemistry , physics , computer science , molecule , algorithm , organic chemistry , psychology , acoustics , displacement (psychology) , psychotherapist
From first principles : In recent studies the lattice energy of crystalline benzene was predicted with sub‐kilojoule per mole accuracy. Fundamental to this success was the combination of a fragment approach with state‐of‐the‐art electronic structure methods.
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