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ATOMIC POLAR TENSOR TRANSFERABILITY AND ATOMIC CHARGES IN THE FLUOROMETHANE SERIES CHXF4-X
(Amer Chemical SocWashington, 1992)
Review Of Experimental Gapt And Infrared Atomic Charges In Molecules
(Soc Brasileira QuimicaSão Paulo, 2016)
A charge-charge flux-dipole flux decomposition of the dipole moment derivatives and infrared intensities of the AB(3) (A = N, P; B = H, F) molecules
(Elsevier Science BvAmsterdamHolanda, 2005)
A problematic issue for atoms in molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties
(Elsevier, 2015)
We examine the dependence of atomic properties derived from the Quantum Theory of Atoms in Molecules
and the Hirshfeld-I method on the existence of (quasi-)degenerate states. As atomic charges are
mostly used to quickly ...
Effective treatment of charge and spin fluctuations in dynamical and static atom-surface interactions
(American Physical Society, 2009-12)
In this work we introduce a formalism that provides a good description of the correlated charge states of an atom interacting statically or dynamically with a metal surface, including realistic features of the atom-surface ...
A new approach to Auger and quasi-resonant processes in ion-surface collisions
(Pergamon-elsevier Science LtdOxfordInglaterra, 2002)
ABINITIO ATOMIC CHARGES FROM ATOMIC POLAR TENSORS
(Elsevier Science BvAmsterdamHolanda, 1992)
Some remarks on the interpretation of the local atomic reactivity indices within the Klopman Peradejordi Gomez (KPG) method. I. Theoretical analysis
(RJPBCS Research Journal Pharmaceutical, 2018)
The Klopman-Peradejordi-Gomez method relates the variation of a biological activity, measured in vivo or in vitro, with the variation of the numerical values of a set of local atomic reactivity indices (LARIs). The ...