Publicaciones en la fuente JOURNAL OF CHEMICAL PHYSICS

Tipo Año Título Fuente
Artículo2021Informing NMR experiments with molecular dynamics simulations to characterize the dominant activated state of the KcsA ion channelJOURNAL OF CHEMICAL PHYSICS
Artículo2021Theoretical inspection of the spin-crossover [Fe(tzpy)2(NCS)2] complex on Au(100) surfaceJOURNAL OF CHEMICAL PHYSICS
Artículo2020Network analysis reveals how lipids and other cofactors influence membrane protein allosteryJOURNAL OF CHEMICAL PHYSICS
Artículo2019A general study of actinyl hydration by molecular dynamics simulations using ab initio force fieldsJOURNAL OF CHEMICAL PHYSICS
Artículo2019A local fingerprint for hydrophobicity and hydrophilicity: From methane to peptidesJOURNAL OF CHEMICAL PHYSICS
Nota2019Comment on "which interactions dominate in active colloids?" [J. Chem. Phys. 150, 061102 (2019)]JOURNAL OF CHEMICAL PHYSICS
Artículo2019Doping hepta-alanine with tryptophan: A theoretical study of its effect on the electrical conductance of peptide-based single-molecule junctionsJOURNAL OF CHEMICAL PHYSICS
Artículo2016A hydrated ion model of [UO2](2+) in water: Structure, dynamics, and spectroscopy from classical molecular dynamicsJOURNAL OF CHEMICAL PHYSICS
Artículo2016Flue gas adsorption by single-wall carbon nanotubes: A Monte Carlo studyJOURNAL OF CHEMICAL PHYSICS
Artículo2015Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in waterJOURNAL OF CHEMICAL PHYSICS
Artículo2014Collecting high-order interactions in an effective pairwise intermolecular potential using the hydrated ion concept: The hydration of Cf3+JOURNAL OF CHEMICAL PHYSICS
Artículo2014Single electron states in polyethyleneJOURNAL OF CHEMICAL PHYSICS
Artículo2013A diabatic parameterization of the twofold ground state potential energy surface of the H2O-OH molecular complexJOURNAL OF CHEMICAL PHYSICS
Artículo2013EXAFS Debye-Waller factors issued from Car-Parrinello molecular dynamics: Application to the fit of oxaliplatin and derivativesJOURNAL OF CHEMICAL PHYSICS
Artículo2013Excited electronic states from a variational approach based on symmetry-projected Hartree-Fock configurationsJOURNAL OF CHEMICAL PHYSICS
Artículo2013Multi-component symmetry-projected approach for molecular ground state correlationsJOURNAL OF CHEMICAL PHYSICS
Artículo2013Potential energy curves and spin-orbit coupling of light alkali-heavy rare gas moleculesJOURNAL OF CHEMICAL PHYSICS
Artículo2012Communication: Improving the density functional theory plus U description of CeO2 by including the contribution of the O 2p electronsJOURNAL OF CHEMICAL PHYSICS
Artículo2012Computer simulations of nematic drops: Coupling between drop shape and nematic orderJOURNAL OF CHEMICAL PHYSICS
Artículo2012Effect of dispersion correction on the Au(111)-H2O interface: A first-principles studyJOURNAL OF CHEMICAL PHYSICS
Artículo2012Molecular modification of coumarin dyes for more efficient dye sensitized solar cellsJOURNAL OF CHEMICAL PHYSICS
Artículo2012Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zonesJOURNAL OF CHEMICAL PHYSICS
Artículo2012The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methodsJOURNAL OF CHEMICAL PHYSICS
Artículo2011Evaluation of magnetic terms in Cu4O4 cubane-like systems from selected configuration interaction calculations: A case study of polynuclear transition-metal systemsJOURNAL OF CHEMICAL PHYSICS
Artículo2011Modeling the interactions of phthalocyanines in water: From the Cu(II)-tetrasulphonate to the metal-free phthalocyanineJOURNAL OF CHEMICAL PHYSICS
Artículo2010A theoretical insight into the catalytic effect of a mixed-metal oxide at the nanometer level: The case of the highly active metal/CeOx/TiO2(110) catalystsJOURNAL OF CHEMICAL PHYSICS
Artículo2010Jensen-Tsallis divergence and atomic dissimilarity for position and momentum space electron densitiesJOURNAL OF CHEMICAL PHYSICS
Artículo2010Magnetic field induced inversion in the effect of particle size on powder cohesivenessJOURNAL OF CHEMICAL PHYSICS
Artículo2010Microscopic origins of the ferromagnetic exchange coupling in oxoverdazyl-based Cu(II) complexJOURNAL OF CHEMICAL PHYSICS
Artículo2009Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisitedJOURNAL OF CHEMICAL PHYSICS
Artículo2009Bilayered smectic phase polymorphism in the dipolar Gay-Berne liquid crystal modelJOURNAL OF CHEMICAL PHYSICS
Artículo2009Fisher and Jensen-Shannon divergences: Quantitative comparisons among distributions. Application to position and momentum atomic densitiesJOURNAL OF CHEMICAL PHYSICS
Artículo2009On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111)JOURNAL OF CHEMICAL PHYSICS
Artículo2008A neutron scattering study of strong-symmetric hydrogen bonds in potassium and cesium hydrogen bistrifluoroacetates: Determination of the crystal structures and of the single-well potentials for protonsJOURNAL OF CHEMICAL PHYSICS
Letter2008Comment on "Markovian approximation in a coarse-grained description of atomic systems" [J. Chem. Phys. 1259 204101 (2006)]JOURNAL OF CHEMICAL PHYSICS
Artículo2008Force balance of particles trapped at fluid interfacesJOURNAL OF CHEMICAL PHYSICS
Artículo2007A dynamic density functional theory for particles in a flowing solventJOURNAL OF CHEMICAL PHYSICS
Artículo2007Interaction of oxygen with TiN(001): N <-> O exchange and oxidation processJOURNAL OF CHEMICAL PHYSICS
Artículo2007Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxationJOURNAL OF CHEMICAL PHYSICS
Artículo2007Self-assembly of semifluorinated n-alkanethiols on {111}-oriented Au investigated with scanning tunneling microscopy experiment and theoryJOURNAL OF CHEMICAL PHYSICS
Artículo2007Theory of capillary-induced interactions beyond the superposition approximationJOURNAL OF CHEMICAL PHYSICS
Artículo2006A convenient decontraction procedure of internally contracted state-specific multireference algorithmsJOURNAL OF CHEMICAL PHYSICS
Artículo2006Freezing of hard spheres confined in narrow cylindrical poresJOURNAL OF CHEMICAL PHYSICS
Artículo2006Liquid-gas separation in colloidal electrolytesJOURNAL OF CHEMICAL PHYSICS
Artículo2006N doping of TiO2(110): Photoemission and density-functional studiesJOURNAL OF CHEMICAL PHYSICS
Artículo2006Periodical forcing for the control of chaos in a chemical reactionJOURNAL OF CHEMICAL PHYSICS
Artículo2006The constrained space orbital variation analysis for periodic ab initio calculationsJOURNAL OF CHEMICAL PHYSICS
Artículo2006The hydration of Cu2+: Can the Jahn-Teller effect be detected in liquid solution?JOURNAL OF CHEMICAL PHYSICS
Artículo2005A novel orientation-dependent potential model for prolate mesogensJOURNAL OF CHEMICAL PHYSICS
Artículo2005A targeted reweighting method for accelerating the exploration of high-dimensional configuration spaceJOURNAL OF CHEMICAL PHYSICS
Artículo2005Density functional theory study of the nematic-isotropic transition in an hybrid cellJOURNAL OF CHEMICAL PHYSICS
Artículo2005Inhomogeneous multiscale dynamics in harmonic latticesJOURNAL OF CHEMICAL PHYSICS
Artículo2005Interaction potentials from periodic density-functional theory calculations: Molecular-dynamics simulations of Au clusters deposited on the TiN (001) surfaceJOURNAL OF CHEMICAL PHYSICS
Artículo2004A cellular automaton for the modeling of oscillations in a surface reactionJOURNAL OF CHEMICAL PHYSICS
Artículo2004Computer simulations of localized small polarons in amorphous polyethyleneJOURNAL OF CHEMICAL PHYSICS
Artículo2004Oxygen vacancies on TiO2 (110) from first principles calculationsJOURNAL OF CHEMICAL PHYSICS
Artículo2004Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible modelJOURNAL OF CHEMICAL PHYSICS
Artículo2003Electronic transport in disordered n-alkanes: From fluid methane to amorphous polyethyleneJOURNAL OF CHEMICAL PHYSICS
Artículo2003Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structureJOURNAL OF CHEMICAL PHYSICS
Artículo2003On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable modelJOURNAL OF CHEMICAL PHYSICS
Artículo2003The role of different reorganization energies within the Zusman theory of electron transferJOURNAL OF CHEMICAL PHYSICS
Artículo2002Amorphous structures of Cu, Ag, and Au nanoclusters from first principles calculationsJOURNAL OF CHEMICAL PHYSICS
Artículo2002Analysis of the magnetic coupling in binuclear complexes. I. Physics of the couplingJOURNAL OF CHEMICAL PHYSICS
Artículo2002Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio CI and DFT calculationsJOURNAL OF CHEMICAL PHYSICS
Revisión2002Development of first-principles interaction model potentials. An application to the study of the bromide hydrationJOURNAL OF CHEMICAL PHYSICS
Artículo2002Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energyJOURNAL OF CHEMICAL PHYSICS
Artículo2002Erratum: Monte Carlo study of liquid crystal phases of hard and soft spherocylindersJOURNAL OF CHEMICAL PHYSICS
Artículo2002Extending the polarizable continuum model to effective ab initio pair potentials in multicomponent solutions: A test on calcium-water and calcium-ammonia potentialsJOURNAL OF CHEMICAL PHYSICS
Artículo2002Monte Carlo study of liquid crystal phases of hard and soft spherocylindersJOURNAL OF CHEMICAL PHYSICS
Artículo2002Preferential solvation of Ca2+ in aqueous solutions containing ammonia: A molecular dynamics studyJOURNAL OF CHEMICAL PHYSICS
Artículo2002Surface model and exchange-correlation functional effects on the description of Pd/alpha-Al2O3(0001)JOURNAL OF CHEMICAL PHYSICS
Artículo2001Monte Carlo simulations of symmetric and asymmetric angular model liquidsJOURNAL OF CHEMICAL PHYSICS
Artículo2001The Rys quadrature revisited: A novel formulation for the efficient computation of electron repulsion integrals over Gaussian functionsJOURNAL OF CHEMICAL PHYSICS
Artículo2000Ab initio group model potentials including electron correlation effectsJOURNAL OF CHEMICAL PHYSICS
Artículo2000Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systemsJOURNAL OF CHEMICAL PHYSICS
Artículo2000Calculation of the absolute hydration enthalpy and free energy of H+ and OH-JOURNAL OF CHEMICAL PHYSICS
Artículo2000Coupling a polarizable water model to the hydrated ion-water interaction potential: A test on the Cr3+ hydrationJOURNAL OF CHEMICAL PHYSICS
Artículo2000Relaxation in charge-transfer systems with very large tunnel splitting: A semiclassical stochastic approachJOURNAL OF CHEMICAL PHYSICS
Artículo2000Solvation in binary mixtures of dipolar hard sphere solvents: Theory and simulationsJOURNAL OF CHEMICAL PHYSICS
Artículo2000The effect of inhomogeneous broadening on optical strong field spectroscopyJOURNAL OF CHEMICAL PHYSICS
Artículo1999Decay of metastable states: Mean relaxation time formulationJOURNAL OF CHEMICAL PHYSICS
Artículo1999Reorganization energies for charge transfer reactions in binary mixtures of dipolar hard sphere solvents: A Monte Carlo studyJOURNAL OF CHEMICAL PHYSICS
Artículo1999Shape and size of simple cations in aqueous solutions: A theoretical reexamination of the hydrated ion via computer simulationsJOURNAL OF CHEMICAL PHYSICS
Artículo1999Strong external field effects on electronic dephasing of molecular transitions in condensed mediaJOURNAL OF CHEMICAL PHYSICS
Artículo1999The effect of a strong external field on the electronic dephasing of a solute that is strongly coupled to a solventJOURNAL OF CHEMICAL PHYSICS
Artículo1999Thermally driven escape over a barrier of arbitrary shapeJOURNAL OF CHEMICAL PHYSICS
Artículo1998A molecular dynamics study of the Cr3+ hydration based on a fully flexible hydrated ion modelJOURNAL OF CHEMICAL PHYSICS
Artículo1998Effect of dipolar interactions on the phase behavior of the gay-berne liquid crystal modelJOURNAL OF CHEMICAL PHYSICS
Artículo1998Influence of the interaction on oscillatory behavior in a surface reaction modelJOURNAL OF CHEMICAL PHYSICS
Artículo1998Molecular dynamics simulations of the MgO(001) surface hydroxylationJOURNAL OF CHEMICAL PHYSICS
Letter1998Response to "Comment on 'Examining the influence of the [Zn(H2O)(6)](2+) geometry change on the Monte Carlo simulations of Zn2+ in water'"JOURNAL OF CHEMICAL PHYSICS
Artículo1997The Bardeen-Cooper-Schrieffer approach to electron correlation in the density matrix formalismJOURNAL OF CHEMICAL PHYSICS
Artículo1996Examining the influence of the [Zn(H2O)(6)](2+) geometry change on the Monte Carlo simulations of Zn2+ in waterJOURNAL OF CHEMICAL PHYSICS
Artículo1995Compact model potentials for ab-initio embedded-cluster calculations .1. Basic formulationJOURNAL OF CHEMICAL PHYSICS
Artículo1995Computer simulation of vapor-liquid equilibria of linear dipolar fluids: departure from the principle of corresponding statesJOURNAL OF CHEMICAL PHYSICS
Artículo1995Unrestricted compact model potentials for ab-initio embedded-cluster calculations - magnetic-interactions in knif3JOURNAL OF CHEMICAL PHYSICS
Artículo1994Computer simulation of vapor-liquid equilibria of linear quadrupolar fluids. Departures from the principle of corresponding statesJOURNAL OF CHEMICAL PHYSICS
Artículo1994The primitive model of ionic fluids near its critical-point in the poisson-boltzmann and modified poisson-boltzmann theoriesJOURNAL OF CHEMICAL PHYSICS
Artículo1994Vapor-liquid and liquid-liquid phase-equilibria of mixtures containing square-well molecules by Gibbs ensemble Monte-Carlo simulationJOURNAL OF CHEMICAL PHYSICS
Artículo1993Ab-initio group model potentials - application to the study of intermolecular interactionsJOURNAL OF CHEMICAL PHYSICS
Artículo1993Control of proton-transfer reactions with external fieldsJOURNAL OF CHEMICAL PHYSICS
Artículo1993Far from equilibrium phase-transitions in competitive adsorption: Dimension and closure approximationJOURNAL OF CHEMICAL PHYSICS
Artículo1993Topological properties of supercooled polymeric liquidJOURNAL OF CHEMICAL PHYSICS
Artículo1992Collective excitations in liquid methanol: A comparison of molecular, lattice-dynamics, and neutron-scattering resultsJOURNAL OF CHEMICAL PHYSICS
Artículo1992Monte-Carlo simulation of a surface-reaction model with local interactionJOURNAL OF CHEMICAL PHYSICS
Artículo1992Phase equilibria and critical behavior of square-well fluids of variable width by gibbs ensemble Monte Carlo simulationJOURNAL OF CHEMICAL PHYSICS
Artículo1991Competitive adsorption of 2 species: Doublet closure approximation and simulationJOURNAL OF CHEMICAL PHYSICS
Artículo1990A theoretical-analysis of nuclear-magnetic-resonance experiments on proton-transfer in benzoic-acid crystalsJOURNAL OF CHEMICAL PHYSICS
Artículo1990Frequency-dependent hyperpolarizabilities with application to formaldehyde and methyl-fluorideJOURNAL OF CHEMICAL PHYSICS
Artículo1990Multistability of steady-states in competitive adsorption of 2 speciesJOURNAL OF CHEMICAL PHYSICS
Artículo1990On the effects of solvent and intermolecular fluctuations in proton-transfer reactionsJOURNAL OF CHEMICAL PHYSICS
Artículo1989Solvent dynamical effects on nonadiabatic electron-transfer reactions at low-temperatureJOURNAL OF CHEMICAL PHYSICS
Artículo1989Solvent effects on proton-transfer reactionsJOURNAL OF CHEMICAL PHYSICS
Artículo1988The transition from nonadiabatic to solvent controlled adiabatic electron-transfer kinetics - The role of quantum and solvent dynamicsJOURNAL OF CHEMICAL PHYSICS
Letter1987An exact expression for the average value of the population governed by the stochastic verhulst equation - commentJOURNAL OF CHEMICAL PHYSICS
Artículo1987Fluctuations and correlations in molecular dynamics calculations at the coexistence of two phasesJOURNAL OF CHEMICAL PHYSICS
Artículo1985On the critical-behavior of the Percus-Yevick equation for nontruncated potentialsJOURNAL OF CHEMICAL PHYSICS
Artículo1984A molecular-dynamics study of the overpopulation phenomena in a two-region systemJOURNAL OF CHEMICAL PHYSICS
Letter1983About the numerical-solution of the percus-yevick equation in the critical region for nontruncated potentialsJOURNAL OF CHEMICAL PHYSICS
Artículo1983Long-time behavior of the Burnett transport-coefficientsJOURNAL OF CHEMICAL PHYSICS
Artículo1983The structure and thermodynamics of a solid-fluid interface. II.JOURNAL OF CHEMICAL PHYSICS
Artículo1982Computer studies of brownian-motion in a lennard-jones fluid - the stokes-lawJOURNAL OF CHEMICAL PHYSICS
Artículo1982Kinetic-model for desorption of paired adatomsJOURNAL OF CHEMICAL PHYSICS
Artículo1982The critical region in the percus-yevick approximation - a numerical study for a Lennard-Jones potentialJOURNAL OF CHEMICAL PHYSICS