List of works - Luis A Montero

A DFT periodic study on the interaction between O2 and cation exchanged chabazite MCHA (M = H+, Na+ or Cu+): effects in the triplet-singlet energy gap

scientific article published on 16 November 2009

A theoretical approach to the solvation of brassinosteroids.

scientific article published on 14 October 2008

Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties

scientific article published on 3 June 2024

An approach to hydration of model silica materials by exploring their multiple minima hypersurfaces. The role of entropy of association

scientific article published on 28 February 2008

Basis set superposition error in MP2 and density-functional theory: A case of methane-nitric oxide association

scientific article published on 01 October 2005

BitClust: Fast Geometrical Clustering of Long Molecular Dynamics Simulations

scientific article published on 06 November 2019

CNDOL: A fast and reliable method for the calculation of electronic properties of very large systems. Applications to retinal binding pocket in rhodopsin and gas phase porphine.

scientific article published in October 2007

Chemometric and chemoinformatic analyses of anabolic and androgenic activities of testosterone and dihydrotestosterone analogues.

scientific article published on 7 April 2008

Computational biology in Cuba: an opportunity to promote science in a developing country

scientific article

Computational study of noncovalent complexes between formamide and formic acid

scientific article published on 01 November 2006

Effects of the 3- and 4-methoxy and acetamide substituents and solvent environment on the electronic properties of N-substituted 1,8-naphthalimide derivatives

scientific article published on 07 September 2007

Electronic excitations of C60 aggregates.

scientific article published in October 2012

Furan-formic acid dimers: an ab initio and matrix isolation study.

scientific article published in December 2006

In silico strategy for detailing the binding modes of a novel family of peptides proven as ghrelin receptor agonists

scientific article published on 05 October 2020

In silico study of the human rhodopsin and meta rhodopsin II/S-arrestin complexes: impact of single point mutations related to retina degenerative diseases.

scientific article published in March 2008

Integrating sampling techniques and inverse virtual screening: toward the discovery of artificial peptide-based receptors for ligands

scientific article published on 9 November 2015

Integration of ligand and structure-based virtual screening for identification of leading anabolic steroids.

scientific article published on 18 July 2013

MCSS-Based Predictions of Binding Mode and Selectivity of Nucleotide Ligands

scientific article published on 25 March 2021

Molecular orbital model of the influence of interaction between O2 and aluminosilicate sites on the triplet–singlet energy gap and reactivity

article

Noncovalent complexes between dimethyl ether and formic acid--an ab initio and matrix isolation study.

scientific article published in April 2005

Potential energy surfaces and Jahn-Teller effect on CH4⋯NO complexes

article

Pyrrolyl-Silicon Compounds as Precursors for Donor-Acceptor Systems Stabilized by Noncovalent Interactions

scientific article published on 29 June 2015

Quality Threshold Clustering of Molecular Dynamics: A Word of Caution

scientific article published on 27 September 2019

Role of Augmented Basis Sets and Quest for ab Initio Performance/Cost Alternative to Kohn-Sham Density Functional Theory

scientific article published on 23 December 2019

Theoretical Evaluation of the Molecular Inclusion Process between Chlordecone and Cyclodextrins: A New Method for Mitigating the Basis Set Superposition Error in the Case of an Implicit Solvation Model

scientific article published on 16 March 2020

Theoretical models for the conformations and the protonation of triacetonamine

scientific article published on 01 December 1990

Theoretical study of imidazole...NO complexes.

scientific article published in December 2009

Theoretical study of m-dansylaminophenylboronic acid and their species: A sugar chemosensor

article by Rachel Crespo-Otero et al published March 2008 in Computational and Theoretical Chemistry

List of works by Luis A Montero