Results 291 to 300 of about 17,415,045 (319)

THE NUCLEAR FUKUI FUNCTION

2002
Geerlings, Paul, De Proft, Frank, Balawender, Robert   +2 more
openaire   +2 more sources

Calculation of Fukui Function Without Differentiation to the Number of Electrons. Part III: Local Fukui Function and Dual Descriptor

2008
Calculation of Fukui Function Without Differentiation to the Number of Electrons.
Fievez, Tim, Sablon, Nick, De Proft, Frank, Ayers, P.w., Geerlings, Paul   +4 more
openaire   +1 more source

Theoretical determination of a reaction intermediate: Fukui function analysis, dual reactivity descriptor and activation energy

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

Structural Elucidation, Hirshfeld Surface, FMO, Molecular Electrostatic Potential (MEP) and Fukui Function Analyses of a Quinoline Based Schiff Base Compound

Journal of Structural Chemistry
S. Halder, P. C. Mandal, M. Guin, S. Konar   +3 more
semanticscholar   +1 more source

A combined theoretical and experimental investigation on the solvatochromism of fused chromene-furanopyran: Determination of dipole moments, DFT/TD-DFT, chemical reactivity and Fukui Function

Journal of Molecular Structure
Dhaouya Siziani, Yamina Abdi, Belgacem Bezzina, Zineb Attou, N. Bensouilah, Baya Boutemeur   +5 more
semanticscholar   +1 more source

Fukui Functions, Bonding Fukui Functions, or Generalized Polarized Spin Fukui: Which Index Describes Radical Cyclizations?

The Journal of Physical Chemistry A
José Muñoz Espinoza, Germán Barriga González   +1 more
openaire   +1 more source

Application of the condensed Fukui function to predict reactivity in core–shell transition metal nanoparticles

Electrochimica Acta, 2013
Yuye Tong, Tom Allison
exaly  

Effect of aqueous environment in chemical reactivity of monolignols. A New Fukui Function Study

Journal of Molecular Graphics and Modelling, 2009
Rafael Herrera
exaly  

Spectroscopic (Ft-Ir, Nmr, Uv-Vis, Fluorescence) and Dft Studies (Molecular Structure, Ir and Nmr Spectral Assignments, Nbo and Fukui Function) of Schiff Bases Derived from 2-Chloro-3-Quinolinecarboxaldehyde

Journal of Structural Chemistry, 2018
S. Beyramabadi, M. Javan-Khoshkholgh, N. Ostad, Azar Gharib, M. Ramezanzadeh, M. Sadeghi, Atiye Bazian, A. Morsali   +7 more
semanticscholar   +1 more source

FUKUI FUNCTIONS AND LOCAL SOFTNESS

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