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List of works by José Manuel García de la Vega

A mathematical model applied for assisting the estimation of PMI in a case of forensic importance. First record of Conicera similis (Diptera: Phoridae) in a corpse.

scientific article published on 8 July 2013

A minimal multiconfigurational technique

scientific article published on 01 April 1986

A theoretical approach to the solvation of brassinosteroids.

scientific article published on 14 October 2008

Alkyl substituent effect on density, viscosity and chemical behavior of 1-alkyl-3-methylimidazolium chloride

scientific article published on 23 August 2014

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

scientific article published on 3 June 2024

Anabolic and androgenic activities of 19-nor-testosterone steroids: QSAR study using quantum and physicochemical molecular descriptors

scientific article

Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids

scientific article

Approximating correlation effects in multiconfigurational self-consistent field calculations of spin-spin coupling constants

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

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

Communication: Accurate determination of side-chain torsion angle χ1 in proteins: phenylalanine residues.

scientific article published in February 2011

Comparison of combinatorial clustering methods on pharmacological data sets represented by machine learning-selected real molecular descriptors.

scientific article

Computational NMR coupling constants: shifting and scaling factors for evaluating 1JCH.

scientific article published on 10 October 2013

Density functional theory predictions of isotropic hyperfine coupling constants

scientific article published on 01 February 2005

Dumbbell-Type Fullerene-Steroid Hybrids: A Join Experimental and Theoretical Investigation for Conformational, Configurational, and Circular Dichroism Assignments

scientific article published on 04 April 2014

Dynamics of the O + ClO Reaction: Reactive and Vibrational Relaxation Processes

article

Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquid

scientific article published on 31 May 2014

Electronic excitations of C60 aggregates.

scientific article published in October 2012

Extension of the AMBER Force Field for Nitroxide Radicals and Combined QM/MM/PCM Approach to the Accurate Determination of EPR Parameters of DMPO-H in Solution.

scientific article published on 15 July 2013

Improvements in DFT Calculations of Spin-Spin Coupling Constants

scientific article published on November 2014

Influence of Density Functionals and Basis Sets on One-Bond Carbon−Carbon NMR Spin−Spin Coupling Constants

scientific article published on 01 March 2008

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

scientific article published on 18 July 2013

Molecular Structure of Chloro-dodecafluorosubphthalocyanato Boron(III) by Gas-Phase Electron Diffraction and Quantum Chemical Calculations

scientific article published on 21 April 2007

Natural bond orbital/natural J-coupling study of vicinal couplings

scientific article published on 20 June 2014

Polarized basis sets of Slater-type orbitals: H to Ne atoms.

scientific article published in May 2003

Relativistic corrections to the atomic electron affinities.

scientific article

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

Self-interaction error in DFT-based modelling of ionic liquids

scientific article published on 22 December 2015

Single-Sheeted Double Many-Body Expansion Potential Energy Surface for Ground-State ClO2

scientific article published on 24 June 2014

Theoretical isotropic hyperfine coupling constants of third-row nuclei (29Si, 31P, and 33S)

scientific article published on 01 August 2005

Theoretical study of imidazole...NO complexes.

scientific article published in December 2009

Towards quantifying the role of exact exchange in the prediction hydrogen bond spin-spin coupling constants involving fluorine

scientific article published on 01 August 2016

Ultrathin carbon nanotube with single, double, and triple bonds

scientific article published on 04 September 2012

Understanding the Structure and Properties of Cholinium Amino Acid Based Ionic Liquids.

scientific article published on 12 September 2016

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