List of works - José R. Mora

A DFT study of hydrogen and methane activation by B(C6F5)3/P(t-Bu)3 and Al(C6F5)3/P(t-Bu)3 frustrated Lewis pairs

scientific article published on 21 July 2017

A computational study of the reaction mechanism involved in the fast cleavage of an unconstrained amide bond assisted by an amine intramolecular nucleophilic attack

scientific article published on 19 February 2021

Classical QSAR and Docking Simulation of 4-Pyridone Derivatives for Their Antimalarial Activity

scientific article published on 01 December 2018

Ensemble Models Based on QuBiLS-MAS Features and Shallow Learning for the Prediction of Drug-Induced Liver Toxicity: Improving Deep Learning and Traditional Approaches

scientific article published on 14 May 2020

Intramolecular general base catalysis in the hydrolysis of a phosphate diester. Calculational guidance to a choice of mechanism

scientific article published on 7 February 2013

Joint experimental and DFT study of the gas-phase unimolecular elimination kinetic of methyl trifluoropyruvate.

scientific article published on August 2010

Kinetics and mechanisms of the thermal decomposition of 2-methyl-1,3-dioxolane, 2,2-dimethyl-1,3-dioxolane, and cyclopentanone ethylene ketal in the gas phase. Combined experimental and DFT study.

scientific article published on 4 September 2012

Kinetics and mechanisms of the unimolecular elimination of 2,2-diethoxypropane and 1,1-diethoxycyclohexane in the gas phase: experimental and theoretical study

scientific article published on 6 January 2012

Major mechanistic differences between the reactions of hydroxylamine with phosphate di- and tri-esters

scientific article published on 01 October 2013

Mechanism of alpha-amino acids decomposition in the gas phase. experimental and theoretical study of the elimination kinetics of N-benzyl glycine ethyl ester.

scientific article published in February 2010

Modeling the Antileukemia Activity of Ellipticine-Related Compounds: QSAR and Molecular Docking Study

scientific article published on 19 December 2019

New Insight into the Chloroacetanilide Herbicide Degradation Mechanism through a Nucleophilic Attack of Hydrogen Sulfide

scientific article published on 21 September 2018

Surface charge of zwitterionic sulfobetaine micelles with 2-naphthol as a fluorescent probe

scientific article published on 11 December 2012

Theoretical Description of R-X⋯NH3 Halogen Bond Complexes: Effect of the R Group on the Complex Stability and Sigma-Hole Electron Depletion

scientific article published on 25 January 2020

Theoretical analysis of C-F bond cleavage mediated by cob[I]alamin-based structures.

scientific article published on 17 August 2017

Theoretical investigation of the mechanism for the reductive dehalogenation of methyl halides mediated by the Co-based compounds cobalamin and cobaloxime

scientific article published on 18 October 2018

Theoretical study of the importance of the spectator groups on the hydrolysis of phosphate triesters

scientific article published on 03 August 2012

Transforming a Stable Amide into a Highly Reactive One: Capturing the Essence of Enzymatic Catalysis.

scientific article published on 5 April 2017

List of works by José R. Mora