Results 251 to 260 of about 12,606 (263)

The Dual Descriptor to Measure Local Reactivity on Buckminster Fullerenes: An Analysis Within the Framework of Conceptual DFT

Journal of Molecular Modeling, 2010
exaly  

Characterization of the Chemical Reactivity and Selectivity of DNA Bases Through the Use of DFT-Based Descriptors

Topics in Heterocyclic Chemistry, 2014
Olga A. Syzgantseva, Vincent Tognetti, Vanessa Labet   +2 more
exaly  

Characterization of Ptn (n = 2–12) Clusters Through Global Reactivity Descriptors and Vibrational Spectroscopy, a Theoretical Study

Computational Materials Science, 2012
exaly  

Structural Description, Spectral Analysis and Reactivity Descriptors of Nematogens Containing Cyano Group- a Comparative Quantum Chemical Computational Approach

Molecular Crystals and Liquid Crystals, 2018
Durga P. Ojha
exaly  

Modelling the aquatic toxicity of reactive organic chemicals: Finding descriptors for SN2 reactivity

1993
Henk J. M. Verhaar, Arno Goffin, Emiel Rorije, Joop L. M. Hermens   +3 more
openaire   +1 more source

Unlocking Nonlinear Correlations Between Mayr's Experimental Electrophilicity E and DFT-Reactivity Descriptors: A Study of Para-X-Substituted Diethyl Benzylidenemalonates

Chemical Engineering Journal
Hajer Ayachi, Taoufik Boubaker
exaly  

Unveiling Universal Reactivity Descriptors of Metal Clusters Toward Dinitrogen Activation: A Machine Learning Protocol With Three-Level Feature Extraction

ACS Catalysis
Zi-Yu Li, Jia Yu, Jun Jiang
exaly  

Quantum descriptors for chemical bonding and reactivity

2017
openaire   +1 more source

DFT Reactivity Descriptors for Monosubstituted Anilines

2006
openaire   +1 more source

Reactivity Descriptors for the Prediction of the Degradation reactions of Sulfonamides

2017
AYDOĞDU, Şeyda, HATİPOĞLU, Arzu
openaire   +1 more source