Results 241 to 250 of about 12,606 (263)

Local Reactivity Descriptors

2010
openaire   +1 more source

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

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

Fukui Function and Local Softness as Reactivity Descriptors

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

Photostability of Coumarin Laser Dyes - A Mechanistic Study Using Global and Local Reactivity Descriptors

Journal of Fluorescence, 2017
Nagaiyan Sekar, Virendra R Mishra
exaly  

Reactivity Descriptors for Cu Bis-Phenanthroline Catalysts for the Hydrogen Peroxide Reduction Reaction

Electrochimica Acta, 2020
Ricardo Venegas, Karina Muñoz-Becerra, Alejandro Toro-Labbe   +2 more
exaly  

Nitrogen-Doped (6, 0) Carbon Nanotubes: A Comparative DFT Study Based on Surface Reactivity Descriptors

Computational and Theoretical Chemistry, 2013
Mehdi D Esrafili
exaly  

Comparison Between the Frozen Core and Finite Differences Approximations for the Generalized Spin-Dependent Global and Local Reactivity Descriptors in Small Molecules

Theoretical Chemistry Accounts, 2006
Pratim K Chattaraj, Marcelo Galván, Andrés Cedillo   +2 more
exaly  

Reactivity Descriptors and Electron Density Analysis for Ligand Chemistry: A Case Study of 2,2′-Bipyridine and Its Analogues

Journal of Chemical Sciences, 2007
Sourav Pal
exaly  

Electric Field Response of Molecular Reactivity Descriptors: A Case Study

Theoretical Chemistry Accounts, 2008
Sourav Pal, Rahul Kar
exaly  

Local Softness and Hardness Based Reactivity Descriptors for Predicting Intra- and Intermolecular Reactivity Sequences: Carbonyl Compounds

Journal of Physical Chemistry A, 1998
P Geerlings
exaly