Results 1 to 10 of about 12,606 (263)

Reactivity of Alkyldibenzothiophenes Using Theoretical Descriptors [PDF]

Journal of Chemistry, 2014
Theoretical calculations of the reactivity of dibenzothiophene and its methyl, dimethyl, and trimethyl derivatives show that local reactivity descriptors reproduce their experimental desulfurization reactivity trend if the first desulfurization step ...
Jose Luis Rivera, Pedro Navarro-Santos, Luis Hernandez-Gonzalez, Roberto Guerra-Gonzalez   +3 more
doaj   +2 more sources

Separability of Local Reactivity Descriptors

Journal of Chemical Sciences, 2005
The size-dependence of different local reactivity descriptors of dimer A2 and AB type of systems is discussed. We derive analytic results of these descriptors calculated using finite difference approximation. In particular, we studied Fukui functions, relative electrophilicity and relative nucleophilicity, local softness and local philicity.
Sourav Pal
exaly   +3 more sources

Reactivity Descriptors for the Activity of Molecular MN4 Catalysts for the Oxygen Reduction Reaction

Angewandte Chemie - International Edition, 2016
AbstractSimilarities are established between well‐known reactivity descriptors of metal electrodes for their activity in the oxygen reduction reaction (ORR) and the reactivity of molecular catalysts, in particular macrocyclic MN4 metal complexes confined to electrode surfaces.
Marc Koper, José H Zagal
exaly   +6 more sources

Analysis of chemical reactivity of aminocyclopyrachlor herbicide through the Fukui function [PDF]

Journal of the Serbian Chemical Society, 2015
We have calculated global and local DFT reactivity descriptors for aminocyclopyrachlor herbicide at the MP2/6-311++G (2d,2p) level of theory in the aqueous phase.
Mendoza-Huizar Luis Humberto
doaj   +1 more source

Multiphilic Descriptor for Chemical Reactivity and Selectivity [PDF]

The Journal of Physical Chemistry A, 2007
In line with the local philicity concept proposed by Chattaraj et al. (Chattaraj, P. K.; Maiti, B.; Sarkar, U. J. Phys. Chem. A. 2003, 107, 4973) and a dual descriptor derived by Toro-Labbe and coworkers (Morell, C.; Grand, A.; Toro-Labbe, A. J. Phys. Chem. A. 2005, 109, 205), we propose a multiphilic descriptor. It is defined as the difference between
Padmanabhan, J., Parthasarathi, R., Elango, M., Subramanian, V., Krishnamoorthy, B. S., Gutierrez Oliva, S., Toro Labbe, A., Roy, D. R., Chattaraj, P. K.   +8 more
openaire   +6 more sources

DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety [PDF]

Journal of the Serbian Chemical Society, 2014
In the present investigation, a series of coumarin-based compounds containing a chalcone moiety were studied for their in vitro and in silico properties.
Špirtović-Halilović Selma, Salihović Mirsada, Džudžević-Čančar Hurija, Trifunović Snežana, Roca Sunčica, Softić Dženita, Završnik Davorka   +6 more
doaj   +1 more source

Conceptual DFT-Based Computational Peptidology, Pharmacokinetics Study and ADMET Report of the Veraguamides A–G Family of Marine Natural Drugs

Marine Drugs, 2022
As a continuation of our research on the chemical reactivity, pharmacokinetics and ADMET properties of cyclopeptides of marine origin with potential therapeutic abilities, in this work our already presented integrated molecular modeling protocol has been
Norma Flores-Holguín, Joaquín Ortega-Castro, Juan Frau, Daniel Glossman-Mitnik   +3 more
doaj   +1 more source

Reactivity descriptors for ceria in catalysis [PDF]

Applied Catalysis B: Environmental, 2016
Applied Catalysis B: Environmental ...
Capdevila-Cortada M., Vile G., Teschner D., Perez-Ramirez J., Lopez N.   +4 more
openaire   +3 more sources

Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents

Frontiers in Chemistry, 2022
Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react. However, a reaction will only occur when the reagent encounters a suitable reaction partner.
Ramón Alain Miranda-Quintana, Farnaz Heidar-Zadeh, Stijn Fias, Allison E. A. Chapman, Shubin Liu, Christophe Morell, Tatiana Gómez, Carlos Cárdenas, Carlos Cárdenas, Paul W. Ayers   +9 more
doaj   +1 more source

From Density Functional Theory to Conceptual Density Functional Theory and Biosystems

Pharmaceuticals, 2022
The position of conceptual density functional theory (CDFT) in the history of density functional theory (DFT) is sketched followed by a chronological report on the introduction of the various DFT descriptors such as the electronegativity, hardness ...
Paul Geerlings
doaj   +1 more source