Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 22(17), p. 14268-14269, 2015
DOI: 10.1039/c5cp90040a
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Theoretical chemistry developments: from electronic structure to simulations
Journal article published in 2015 by
Barbara Kirchner,
Frank Neese 
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Abstract
Theoretical chemistry – ranging from electronic structure theory to classical molecular dynamics or even coarse grained simulations – nowadays plays an eminent role in almost all branches of chemistry.