Literals
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- FRANCISCO
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- OLIVARES DEL VALLE
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- FRANCISCO OLIVARES DEL VALLE
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- APLICACIONES
- BIOQÍMICA COMPUTACIONAL
- DINÁMICA DE LAS REACCIONES QUÍMICAS
- DINÁMICA QUÍMICA Y MOLECULAR Y SIMULACIÓN Y MODELIZACIÓN POR ORDENADOR
- ESTADOS EXCITADOS
- FUNDAMENTOS MATEMÁTICOS DE LA MECÁNICA CUÁNTICA
- INICIACIÓN A LA INVESTIGACIÓN EN CIENCIAS
- LABORATORIO DE QUÍMICA TEÓRICA APLICADA
- LENGUA EUROPEA
- LINUX Y LINUX DE GESTIÓN
- LÁSERES
- MÉTODOS DE QUÍMICA TEÓRICA I
- MÉTODOS DE QUÍMICA TEÓRICA II
- MÉTODOS TEÓRICOS EN QUÍMICA CUÁNTICA
- PROFUNDIZACIÓN EN LOS MÉTODOS DE LA QUÍMICA TEÓRICA
- SIMETRÍA DE ÁTOMOS, MOLÉCULAS Y SÓLIDOS
- SÓLIDOS
- TEORÍA AVANZADA DE LA ESTRUCTURA ELECTRÓNICA Y DE LA MATERIA CONDENSADA
- TÉCNICAS COMPUTACIONALES AVANZADAS
- TÉCNICAS COMPUTACIONALES Y CÁLCULO NUMÉRICO
- APLICACIONES
- BIOQÍMICA COMPUTACIONAL
- DINÁMICA DE LAS REACCIONES QUÍMICAS
- DINÁMICA QUÍMICA Y MOLECULAR Y SIMULACIÓN Y MODELIZACIÓN POR ORDENADOR
- ESTADOS EXCITADOS
- FUNDAMENTOS MATEMÁTICOS DE LA MECÁNICA CUÁNTICA
- INICIACIÓN A LA INVESTIGACIÓN EN CIENCIAS
- LABORATORIO DE QUÍMICA TEÓRICA APLICADA
- LENGUA EUROPEA
- LINUX Y LINUX DE GESTIÓN
- LÁSERES
- MÉTODOS DE QUÍMICA TEÓRICA I
- MÉTODOS DE QUÍMICA TEÓRICA II
- MÉTODOS TEÓRICOS EN QUÍMICA CUÁNTICA
- PROFUNDIZACIÓN EN LOS MÉTODOS DE LA QUÍMICA TEÓRICA
- QUÍMICA TEÓRICA Y COMPUTACIONAL
- SIMETRÍA DE ÁTOMOS, MOLÉCULAS Y SÓLIDOS
- SÓLIDOS
- TEORÍA AVANZADA DE LA ESTRUCTURA ELECTRÓNICA Y DE LA MATERIA CONDENSADA
- TÉCNICAS COMPUTACIONALES AVANZADAS
- TÉCNICAS COMPUTACIONALES Y CÁLCULO NUMÉRICO
- ou:tienePublicacion
- A computation procedure for the dispersion component of the interaction energy in continuum solute-solvent models
- A mean field approach that combines quantum mechanics and molecular dynamics simulation: The water molecule in liquid water
- A multiconfiguration self-consistent field/molecular dynamics study of the (n→π*)<sup>1</sup> transition of carbonyl compounds in liquid water
- A proposal for avoiding overestimation in the counterpoise basis set superposition error. Application to diatomic van der Waals systems
- A simple model for molecular vibrations in solution: Application to hydrogen fluoride and its dimer in polar and non-polar solvents
- A theoretical study of liquid alcohols using averaged solvent electrostatic potentials obtained from molecular dynamics simulations: Methanol, ethanol and propanol
- A theoretical study of hydrogen-bonded complexes in solution: BSSE and decomposition of interaction energy
- ASEP/MD: A program for the calculation of solvent effects combining QM/MM methods and the mean field approximation
- Ab initio BSSE-EICP calculations of thermodynamic properties on linear hydrogen fluoride dimerization
- Ab initio calculations of intermolecular potentials. The ground state of the ArH<inf>2</inf> van der Waals molecule
- Ab initio study of the structures and thermodynamic properties of some gem-disubstituted propyl radicals. The effects of ethyl groups on the stabilization energies of these disubstituted radicals
- About the overestimation of the basis set superposition error on interaction energy calculations for van der Waals systems
- An averaged solvent electrostatic potential from molecular dynamics study of the anomeric equilibrium of D-xylose in aqueous solution
- Analytical expressions for vibrational matrix elements of Morse oscillators
- Applications of the basic polarizable continuum model. A study of the vibrational properties of diatomic solutes
- Basis set superposition effects in electronic Populations Calculated on Hydrogen Bonded Systems
- Calculation of the absolute infrared frequencies and intensities of a diatomic molecule or of local diatomic groups
- Calculations of the second virial coefficient and of the transport properties using BSSE-corrupted ab initio potentials
- Cavity boundaries in the ab initio polarizable continuum model
- Charge distribution analysis on Ar-H<inf>2</inf> system
- Computation of spectroscopic properties of van der Waals systems from post‐SCF ab initio potentials including the EICP alternative counterpoise technique
- Construction of theoretical potentials in van der waals systems. An alternative to the polarization-function counterpoise method.
- Correlation and solvation effects. IV. A systematic analysis of the influence of cavity size and shape on solvation properties in the polarizable continuum model with electron correlation
- Decomposition of the interaction energy with counterpoise corrections to the basis set superposition error for dimers in solution. Method and application to the hydrogen fluoride dimer
- Diagnóstico de la Uex: sobre las nuevas titulaciones
- Electron correlation and solvation effects. II. The description of the vibrational properties of a water molecule in a dielectric given by the application of the polarizable continuum model with inclusion of correlation effects
- Electron correlation and solvation effects. Part 3. Influence of the basis set and the chemical composition on the solvation energy components evaluated with the quantum mechanical polarizable continuum model
- Electron correlation and solvation effects. I. Basic formulation and preliminary attempt to include the electron correlation in the quantum mechanical polarizable continuum model so as to study solvation phenomena
- Erratum: Analytical expressions for vibrational matrix elements of Morse oscillators : P989) 40, 3(1688-1691))
- Erratum: Theoretical study of intermediate complexes and the saddle point for NH<inf>3</inf> + OH → NH<sup>2</sup> + H<inf>2</inf>O (Journal of Physical Chemistry (1993) 97, (9130))
- Estudio ab initio sobre la estabilidad y propiedades de los dimeros: H20-HNO, HNO-H2O y HON-H2O
- Física elemental para químicos
- Geometry optimization of molecules in solution: Joint use of the mean field approximation and the free-energy gradient method
- Hypervirial treatment of centrifugal distortion of <sup>2</sup>Π energy levels
- Interaction energy decomposition and basis set superposition error analysis in hydrogen abstraction from the nitroxyl molecule by atomic hydrogen
- Intmol: Minimization of long range interactions as a function of intermolecular angular parameters
- Las múltiples facetas de una constante universal: h
- Macroscopic properties of the argon system using molecular dynamics simulation with different ab initio energies and analytic functions
- Multiconfigurational self-consistent and molecular mechanics simulation of solvent effects on the n → π* blue shift of pyrimidine
- New theoretical value of the enthalpy of formation of the CH<inf>2</inf>OH radical
- Nonequilibrium solvation: An ab initio quantum-mechanical method in the continuum cavity model approximation
- Overestimation of the coupling component in the CP technique. Application of the indirect counterpoise correction to the H<inf>2</inf>OHF hydrogen‐bonded system
- Polarizable continuum model calculations including electron correlation in the ab initio wavefunction
- Posibilidades de reciclado de las cenizas volantes de la combustión del carbón en forma de placas usadas para la protección pasiva contra el fuego
- Preface to the ESPA-2014 special issue
- Reliability of the ab initio potentials for simple van der Waals systems based on second virial and thermal diffusion coefficients
- Rotational predissociation of the Ar-H<inf>2</inf> van der Waals molecule
- Solute-solvent interactions. a simple procedure for constructing the solvent cavity for retaining a molecular solute
- Solute-solvent interactions. Adaptation of the cavity size as a function of the basis set
- Solute-solvent interactions. Part 5. An extended polarizable continuum model including electrostatic and dispersion terms and electronic correlation in the solute
- Solvent Effects by Means of Averaged Solvent Electrostatic Potentials: Coupled Method
- Solvent effects on optical emission and absorption spectra: Theoretical calculation of the <sup>1</sup>(n, π*) transition of formaldehyde in solution
- Solvent effects on the potential energy surface of the 1:1 complex of water and formamide: Application of the polarizable continuum model to the study of nonadditive effects
- Solvent effects on the <sup>1</sup>(n, π<sup>*</sup>) transition of formaldehyde in liquid water. A QM/MM study using the mean field approximation
- Specific and bulk solvent nonadditive contributions to the in-solution binding energy of ammonium-water clusters
- Study of solvent effects by means of averaged solvent electrostatic potentials obtained from molecular dynamics data
- Substituent and solvent effects on the UV-vis absorption spectrum of the photoactive yellow protein chromophore
- The nature of the SCF basis set superposition error. Application of the indirect counterpoise method in polyatomic van der Waals molecules
- Theoretical chemistry in solution. Some results and perspectives of the continuum methods and in particular of the polarizable continuum model
- Theoretical study of the role of solvent Stark effect in electron transitions
- Theoretical study of the competition between intramolecular hydrogen bonds and solvation in the Cys-Asn-Ser tripeptide
- Theoretical study of intermediate complexes and the saddle point for NH<inf>3</inf> + OH → NH<inf>2</inf> + H<inf>2</inf>O
- Transition state theory and Eckart's tunnelling factor: a good approximation for the calculation of bimolecular rate constants?
- Tratamiento ab initio de algunas especies autoasociadas de metanol
- Use of the semiempirical MNDO method for the prediction of equilibrium geometries and relative stability of exo- and endo-5-nitro-2-norbornenes
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