Results 221 to 230 of about 23,049 (233)

Computational prediction of the pKas of small peptides through Conceptual DFT descriptors

Chemical Physics Letters, 2017
Juan Frau, Noémi Hernández-Haro, Daniel Glossman-Mitnik   +2 more
exaly  

Regaining the Woodward–Hoffmann rules for chelotropic reactions via conceptual DFT

Canadian Journal of Chemistry, 2010
Pablo Jaque, Frank De Proft, Alejandro Toro-Labbé   +2 more
exaly  

Using conceptual DFT for studies of metal complexes: some interesting examples

2023
Aleksey E Kuznetsov
exaly  

Biological Activity and Toxicity: A Conceptual DFT Approach

Structure and Bonding, 2013
Sudip Pan, Pratim Kumar Chattaraj
exaly  

Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study

Journal of Molecular Modeling, 2017
Ramon Alain Miranda-Quintana, Marco Martinez Gonzalez, David Hernández-Castillo   +2 more
exaly  

In silico investigation by conceptual DFT and molecular docking of antitrypanosomal compounds for understanding cruzain inhibition

Journal of Theoretical and Computational Chemistry, 2016
Salah Belaïdi, Nadjib Melkemi, Ismail Daoud   +2 more
exaly  

Conceptual DFT properties‐based 3D QSAR: Analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme

Journal of Computational Chemistry, 2009
Sofie Van Damme, Patrick Bultinck
exaly  

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

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

How I Came about Working in Conceptual DFT

2009
openaire   +2 more sources

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

openaire   +1 more source