Results 191 to 194 of about 5,516,918 (194)

Computing the Fukui Function From Ab Initio Quantum Chemistry: Approaches Based on the Extended Koopmans’ Theorem

Theoretical Chemistry Accounts, 2007
Paul W. Ayers, Junia Melin
exaly  

Fukui Functions for Atoms and Ions: Polarizability Justified Approach

International Journal of Quantum Chemistry, 2010
Paweł Szarek, Ludwik Komorowski
exaly  

Fukui Function and Local Softness as Reactivity Descriptors

2009
Asit Chandra, Minh Tho Nguyen
openaire   +2 more sources

Nucleophilic Reactivity of the Nitroso Group. Fukui Function DFT Calculations for Nitrosobenzene and 2-Methyl-2-Nitrosopropane

Computational and Theoretical Chemistry, 2001
exaly