Timeline
enero de 1980
Doctorado: Doctor/a
Timeline
diciembre de 2018
Coordinador/a
Universidad Autónoma de Madrid. Estructura Molecular Y Espectroscopías De Resonancia
2018 -
julio de 2008
DIRECCIÓN DEPARTAMENTO QUÍMICA FÍSICA APLICADA
Universidad Autónoma de Madrid
2008 - 2012
julio de 2008
DIRECTOR DEPARTAMENTO QUÍMICA FÍSICA APLICADA
Universidad Autónoma de Madrid
2008 - 2012
agosto de 2001
Catedrático de Universidad
Universidad Autónoma de Madrid. Química Física Aplicada
2001 -
enero de 1985
Profesor Titular Universidad. Química Física Aplicada
Universidad Autónoma de Madrid
1985 - 2001
mayo de 1984
Adjunto Contratado. -
Universidad Autónoma de Madrid
1984 - 1984
enero de 1981
Adjunto Interino. -
Universidad Autónoma de Madrid
1981 - 1984
octubre de 1976
Encargado de Curso. -
Universidad Autónoma de Madrid
1976 - 1980
octubre de 1974
Ayudante anterior a LRU. -
Universidad Autónoma de Madrid
1974 - 1976
Tramos de Docencia
Quinquenios
6
Año último Quinquenio: 2019
Tramos de Transferencia
Tramos de Investigación
Sexenios
6
Año último Sexenio: 2016
Publicaciones en Altmetrics
| 2021 | Evolutionary algorithm-based generation of optimum peptide sequences with dengue... | |
| 2021 | Accurate atomic momentum integrals and Compton profiles | |
| 2021 | Molecular fingerprints based on Jacobi expansions of electron densities | |
| 2020 | Role of Augmented Basis Sets and Quest for ab Initio Performance/Cost Alternativ... | |
| 2020 | Generative Adversarial Networks (GANs) Based Synthetic Sampling for Predictive M... | |
| 2019 | Undersampling: case studies of flaviviral inhibitory activities | |
| 2019 | Efficient Evaluation of Molecular Electrostatic Potential in Large Systems | |
| 2019 | Computational Protocol to Evaluate Side-Chain Vicinal Spin-Spin Coupling Constan... | |
| 2018 | Density Functional Theory Study of Ionic Liquid Adsorption on Circumcoronene Sha... | |
| 2018 | Transmission of the spin-spin coupling constants through hydrogen bonds in ammon... | |
| 2018 | Molecular modeling and physicochemical properties of 1-alkyl-3-methylimidazolium... | |
| 2018 | Determination of Gold in Geological Samples Combining the Fire Assay and Ultravi... | |
| 2017 | Performance of wave function and density functional methods for water hydrogen b... | |
| 2017 | The role of errors related to DFT methods in calculations involving ion pairs of... | |
| 2017 | Assessing How Correlated Molecular Orbital Calculations Can Perform versus Kohn-... | |
| 2016 | Predictions of Physicochemical Properties of Ionic Liquids with DFT | |
| 2016 | Self-interaction error in DFT-based modelling of ionic liquids | |
| 2016 | Towards quantifying the role of exact exchange in the prediction hydrogen bond s... | |
| 2016 | Integrating sampling techniques and inverse virtual screening: toward the discov... | |
| 2016 | Relational Agreement Measures for Similarity Searching of Cheminformatic Data Se... | |
| 2016 | Theoretical Study on the Mechanism of the Thermal Retro-Cycloaddition of Isoxazo... | |
| 2016 | Understanding the Structure and Properties of Cholinium Amino Acid Based Ionic L... | |
| 2016 | Similarity measures between excited singlet and triplet electron densities in li... | |
| 2015 | Complexes of nitric oxide with water and imidazole | |
| 2015 | Assessment of DFT functionals with fluorine-fluorine coupling constants | |
| 2015 | Modeling EPR parameters of nitrogen containing conjugated radical cations | |
| 2015 | In silico Antibacterial Activity Modeling Based on the TOMOCOMD-CARDD Approach | |
| 2015 | Effect of dielectric constant on estimation of properties of ionic liquids: an a... | |
| 2014 | Unusual hydrogen bond patterns contributing to supramolecular assembly: Conforma... | |
| 2014 | Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquid | |
| 2014 | The absorption spectrum of C-60 in n-hexane solution revisited: Fitted experimen... | |
| 2014 | Dumbbell-Type Fullerene-Steroid Hybrids: A Join Experimental and Theoretical Inv... | |
| 2014 | Dynamics of the O + ClO reaction: Reactive and vibrational relaxation processes | |
| 2014 | Natural bond orbital/natural J-coupling study of vicinal couplings | |
| 2014 | Improvements in DFT Calculations of Spin-Spin Coupling Constants | |
| 2014 | Single-Sheeted Double Many-Body Expansion Potential Energy Surface for Ground-St... | |
| 2014 | Alkyl substituent effect on density, viscosity and chemical behavior of 1-alkyl-... | |
| 2013 | Electron Density Deformations Provide New Insights into the SpectralShift of Rho... | |
| 2013 | Theoretical DFT karplus equations: Amino acid side-chain torsion angle χ1 | |
| 2013 | Extension of the AMBER force field for nitroxide radicals and combined QM/MM/PCM... | |
| 2013 | A mathematical model applied for assisting the estimation of PMI in a case of fo... | |
| 2013 | Effect of the molecular structure in the prediction of thermodynamic properties ... | |
| 2013 | Theoretical advances on coefficients of relational agreement: Application to che... | |
| 2013 | Integration of ligand and structure-based virtual screening for identification o... | |
| 2013 | Computational NMR coupling constants: Shifting and scaling factors for evaluatin... | |
| 2012 | Electronic excitations of C 60 aggregates | |
| 2012 | Ultrathin carbon nanotube with single, double, and triple bonds | |
| 2012 | Dunn's index for cluster tendency assessment of pharmacological data sets | |
| 2011 | DFT calculations of isotropic hyperfine coupling constants of nitrogen aromatic ... | |
| 2011 | Comparison of combinatorial clustering methods on pharmacological data sets repr... | |
| 2011 | Anabolic and androgenic activities of 19-nor-testosterone steroids: QSAR study u... | |
| 2011 | Communication: Accurate determination of side-chain torsion angle chi 1 in prote... | |
| 2010 | NMR spin-spin coupling constants and hyperconjugative interactions | |
| 2010 | Approximate quantum mechanical method for describing excitations and related pro... | |
| 2009 | A theoretical approach to the solvation of brassinosteroids | |
| 2009 | Molecular modeling of porphyrin-based conjugates and subphthalocyanine aggregate... | |
| 2008 | Approximating correlation effects in multiconfigurational self-consistent field ... | |
| 2008 | Karplus equation for3JHH spin-spin couplings with unusual3J(180°) < 3J(0°) re... | |
| 2008 | Chemometric and chemoinformatic analyses of anabolic and androgenic activities o... | |
| 2008 | Influence of density functionals and basis sets on one-bond carbon-carbon NMR sp... | |
| 2008 | On the unusual 2JC2-Hf coupling dependence on syn/anti CHO conformation in 5-X-f... | |
| 2008 | Applying pattern recognition methods plus quantum and physico-chemical molecular... | |
| 2007 | Subphthalocyanine-fused dimers and trimers: Synthetic, electrochemical, and theo... | |
| 2007 | CNDOL: A fast and reliable method for the calculation of electronic properties o... | |
| 2007 | Potential energy surfaces and Jahn-Teller effect on C H4 ...NO complexes | |
| 2007 | Influence of electronic correlation in monoelectronic density in p-space | |
| 2007 | Theoretical Karplus relationships for vicinal coupling constants around chi 1 in... | |
| 2006 | Density functional theory study of14N isotropic hyperfine coupling constants of ... | |
| 2005 | Molecular schrödinger-Riccati calculations: The potential energy curve of the hy... | |
| 2005 | Density functional theory predictions of isotropic hyperfine coupling constants | |
| 2005 | Theoretical isotropic hyperfine coupling constants of third-row nuclei (29Si, 31... | |
| 2005 | Basis set superposition error in MP2 and density-functional theory: A case of me... | |
| 2005 | Acid-base behavior of triazoleporphyrazines in proton-donating media | |
| 2003 | Novel push-pull phthalocyanines as targets for second-order nonlinear applicatio... | |
| 2003 | Density functional study of the redox processes in subphthalocyanines | |
| 2003 | Theoretical study of low-lying electronic states of BP molecule | |
| 2003 | Conformational study of the vinylphosphonic acid and derivatives | |
| 2003 | DFT study of the electronic structure and Jahn-Teller effect of tetrabromomethan... | |
| 2003 | The ¿-donating and ¿-accepting properties of ortho-Si(CH3)3 phosphinine macrocyc... | |
| 2003 | Polarized basis sets of slater-type orbitals: H to Ne atoms | |
| 2002 | Aromaticity in tautomers of triazoleporphyrazine | |
| 2002 | The Schrödinger-Riccati equation. The ground-state energy of Be I | |
| 2001 | Molecular Schrödinger-Riccati calculations. Test for the hydrogen-ion molecule | |
| 2001 | A theoretical study of subphthalocyanine and its nitro- and tertbutyl-derivative... | |
| 2001 | A theoretical approach to the influence of the macrocycle conformation on the mo... | |
| 2001 | The axial coordination in subphthalocyanines. Geometrical and electronic aspects | |
| 2000 | Molecular electronic structure of subphthalocyanine macrocycles | |
| 2000 | An ab initio multireference doubles excitation configuration interaction study o... | |
| 2000 | Double- and triple-zeta Slater-type basis sets with common exponents | |
| 2000 | Molecular modeling of highly peripheral substituted Mg- and Zn-porphyrins | |
| 1999 | Possible sources of error in the computer simulation of protein structures and i... | |
| 1998 | Determination of momentum expectation values for polyatomic molecules | |
| 1998 | Double-zeta Slater-type basis sets with noninteger principal quantum numbers and... | |
| 1998 | Theoretical approach to the photodissociation of CCl2+13 | |
| 1997 | Electron Affinity of SF6 | |
| 1997 | Ab initio configuration interaction calculations of ground state and lower excit... | |
| 1997 | Atomic ionization potentials and electron affinities with relativistic and mass ... | |
| 1997 | Two-center p-space integrals: Diatomic molecular moments | |
| 1996 | Single-exponent Slater function expansions for lithium to neon atoms | |
| 1995 | Electronic structure for the configurations ndk+1(n+1)s 0(n+1)p1, ndk(n+1)s1(n+1... | |
| 1995 | Relativistic corrections to the atomic electron affinities | |
| 1995 | Roothaan-hartree-fock-slater momentum expectation values for U-Lr atoms | |
| 1994 | Orbitals expanded in slater functions with single‐exponent by shell and by subsh... | |
| 1994 | Symmetry breaking and its influence on the correlation energy for CF 4+ and CF 3... | |
| 1994 | Numerical Hartree-Fock energies for H --I -1 anions | |
| 1993 | Analytic expressions for one-centre p-space integrals over Slater functions | |
| 1993 | Application of orbital momentum properties to the analysis of the quality of bas... | |
| 1993 | Single-exponent Slater function expansions of the He atom 1s orbital and its iso... | |
| 1992 | Electron spin resonance and ab initio studies on the cation-semidione interactio... | |
| 1988 | THEORETICAL APPROACH TO THE CONFORMATIONAL AND CONFIGURATIONAL STABILITY OF ALPH... | |
| 1986 | Configurational assignment and conformational study of 1-methylsulfinyl-2-propan... | |
| 1986 | A minimal multiconfigurational technique | |
| 1986 | On the interpretation of the electronic structure and ESR spectrum of CH+4 | |
| 1986 | Two-configuration mc potential energy surface for the reaction of Mg with HF | |
| 1986 | RHF potential energy surface for the collinear reaction of Na with HF | |
| 1985 | Atomic partitioning of long-range two-center potentials | |
| 1983 | An economical technique for forcing convergence in conventional SCF methods |
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IP
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Estructura Molecular Y Espectroscopías De Resonancia
Actividad docente
Tesis Dirigidas
8
Centros
Universidad Autónoma de Madrid
Asignatura / Curso
Colaboración institucional últimos 5 años
