Results 181 to 190 of about 5,516,918 (194)

Theoretical Determination of a Reaction Intermediate: Fukui Function Analysis, Dual Reactivity Descriptor and Activation Energy

Journal of Molecular Structure, 2021
Klaus Bieger, Américo Cuchillo
exaly  

Connection Between Nuclear and Electronic Fukui Functions Beyond Frontier Molecular Orbitals

Journal of Chemical Physics, 2023
Pablo Jaque, Javier Oller
exaly  

Why Is the Dual Descriptor a More Accurate Local Reactivity Descriptor Than Fukui Functions?

Journal of Mathematical Chemistry, 2015
Jorge Ignacio Martínez-Araya
exaly  

In Pursuit of Negative Fukui Functions: Molecules With Very Small Band Gaps

Journal of Molecular Modeling, 2014
James S M Anderson, Alejandro Toro-Labbe, Carlos Cárdenas   +2 more
exaly  

Negative and Infinite Fukui Functions: The Role of Diagonal Dominance in the Hardness Matrix

Journal of Mathematical Chemistry, 2003
Ramon Carbó-Dorca i Carré, Patrick Bultinck   +1 more
exaly  

FUKUI FUNCTIONS AND LOCAL SOFTNESS

2002
Chermette, Henry, Boulet, Pascal, Portmann, Stefan   +2 more
openaire   +2 more sources

Fukui Function, Electronegativity and Hardness in the Kohn-Sham Theory

Structure and Bonding, 1987
Alberto Vela, Marcelo Galván
exaly  

Application of the Condensed Fukui Function to Predict Reactivity in Core–Shell Transition Metal Nanoparticles

Electrochimica Acta, 2013
YuYe Tong, Thomas C Allison
exaly  

Fukui function: Spin-density and chemical reactivity

The Journal of Chemical Physics, 1986
Marcelo Galván, José L. Gázquez, Alberto Vela   +2 more
openaire   +1 more source

Chemical Reactivity and Selectivity Using Fukui Functions: Basis Set and Population Scheme Dependence in the Framework of B3LYP Theory

Theoretical Chemistry Accounts, 2002
Venkatesan Subramanian, P Thanikaivelan, J Padmanabhan   +2 more
exaly