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Inside Back Cover: A Universal and Straightforward Approach to Include Penetration Effects in Electrostatic Interaction Energy Estimation (ChemPhysChem 16/2016)
Author(s) -
Bojarowski Sławomir A.,
Kumar Prashant,
Dominiak Paulina M.
Publication year - 2016
Publication title -
chemphyschem
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201600809
Subject(s) - coulomb , cover (algebra) , penetration (warfare) , electrostatics , statistical physics , computational physics , physics , computer science , nanotechnology , materials science , chemical physics , atomic physics , quantum mechanics , mechanical engineering , engineering , operations research , electron
The Inside Back Cover outlines a new method to estimate accurate Coulomb interaction energies from spherical atomic charge densities, considering the charge penetration explicitly. It offers low computational cost and thus paves the way for using better force fields to reach a higher level of accuracy. More information can be found in the Communication by P. M. Dominiak and co‐workers on page 2455 in Issue 16, 2016 (DOI: 10.1002/cphc.201600390).