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Theoretical study of the surface reactivity of alkaline earth oxides: Local density of states evaluation of the local softness
(AMER INST PHYSICS, 2008-01-17)
Condensation of the highest occupied molecular orbital within the electron localization function domains
(INDIAN ACADEMY SCIENCES, 2005-09)
Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States
(American Chemical Society, 2013)
How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States
(American Chemical Society, 2014)
Ab Initio Molecular Dynamics Simulations of Ti-2 on C-20 Collisions and C20Ti2 Configurations
(ACS Publications, 2013-02-28)
Predicting deprotonation sites using alchemical derivatives
(American Chemical Society, 2020)