Showing results (1-10 of 300) with videos related to
Sort By:
Pageof 30
The Journal of Chemical Physics|October 29, 2005
Hardness and softness reactivity kernels within the spin-polarized density-functional theoryEduardo Chamorro, Frank De Proft, Paul GeerlingsThe Journal of Chemical Physics|January 22, 2008
Theoretical study of the surface reactivity of alkaline earth oxides: local density of states evaluation of the local softnessCarlos Cárdenas, Frank De Proft, Eduardo Chamorro, et al.Journal of Computational Chemistry|September 2, 2022
External fields in conceptual density functional theoryPaul Geerlings, Frank De ProftPhysical Chemistry Chemical Physics : PCCP|June 22, 2026
Beyond electronic stabilization: towards a multicomponent conceptual density-functional theory for positron-driven bondingEduardo Chamorro, Frank De Proft, Andrés ReyesJournal of Chemical Theory and Computation|November 27, 2015
Molecular Orbital-Averaged Fukui Function for the Reactivity Description of Alkaline Earth Metal Oxide ClustersNick Sablon, Frank De Proft, Paul GeerlingsChemistry (Weinheim an Der Bergstrasse, Germany)|July 19, 2012
Viability of Möbius topologies in [26]- and [28]hexaphyrinsMercedes Alonso, Paul Geerlings, Frank de ProftPhysical Chemistry Chemical Physics : PCCP|September 8, 2010
A density functional theory study on ligand additive effects on redox potentialsJan Moens, Frank De Proft, Paul GeerlingsThe Journal of Physical Chemistry. A|February 10, 2015
The noble gases: how their electronegativity and hardness determines their chemistryJonathan Furtado, Frank De Proft, Paul GeerlingsChemistry (Weinheim an Der Bergstrasse, Germany)|December 21, 2012
Topology switching in [32]heptaphyrins controlled by solvent, protonation, and meso substituentsMercedes Alonso, Paul Geerlings, Frank De ProftThe Journal of Physical Chemistry. A|July 13, 2006
Gas-phase stability of tetrahedral multiply charged anions: a conceptual and computational DFT studyGoedele Roos, Frank De Proft, Paul GeerlingsPageof 30