Results 231 to 238 of about 4,981 (238)

Conceptual DFT Analysis of the Regioselectivity of 1,3-Dipolar Cycloadditions: Nitrones as a Case of Study

Journal of Molecular Modeling, 2017
David Hernández-Castillo, Luis A Montero, Christophe Morell   +2 more
exaly  

High Regioselectivity in the Amination Reaction of Isoquinolinequinone Derivatives Using Conceptual DFT and NCI Analysis

Journal of Molecular Graphics and Modelling, 2021
exaly  

An Understanding of the Origin of Chemical Reactivity From a Conceptual DFT Approach

2012
Santanab Giri, Pratim K Chattaraj, Soma Duley   +2 more
exaly  

Potential Use of Some Metal Clusters as Hydrogen Storage Materials—A Conceptual DFT Approach

Journal of Molecular Modeling, 2011
Santanab Giri, Pratim K Chattaraj
exaly  

DFT for reactivity studies/conceptual DFT: History, current state, and perspectives

openaire   +1 more source

How I Came about Working in Conceptual DFT

2009
openaire   +2 more sources

New conceptual DFT descriptors for reactivity

2015
openaire   +1 more source

Excited States in Conceptual DFT

Frédéric Guégan, Henry Chermette, Christophe Morell   +2 more
exaly