Artículo | 2024 | Acetonitrile real gas phase behavior from quasi-ideal gas to nanodroplets: A microscopical view. | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2024 | RASPA3: A Monte Carlo code for computing adsorption and diffusion in nanoporous materials and thermodynamics properties of fluids. | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2024 | Structural and dynamical equilibrium properties of hard board-like particles in parallel confinement. | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2024 | Toward a realistic theoretical electronic spectra of metal aqua ions in solution: The case of Ce ( H 2 O ) n 3 + using statistical methods and quantum chemistry calculations | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2023 | Experimental-computational approach to investigate elastic properties of struvite | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2023 | Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2022 | Computer simulation of the early stages of self-assembly and thermal decomposition of ZIF-8 | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2021 | Informing NMR experiments with molecular dynamics simulations to characterize the dominant activated state of the KcsA ion channel | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2021 | Theoretical inspection of the spin-crossover [Fe(tzpy)2(NCS)2] complex on Au(100) surface | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2020 | Network analysis reveals how lipids and other cofactors influence membrane protein allostery | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2019 | A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2019 | A local fingerprint for hydrophobicity and hydrophilicity: From methane to peptides | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2019 | Active Janus colloids at chemically structured surfaces | JOURNAL OF CHEMICAL PHYSICS |
Nota | 2019 | Comment on "which interactions dominate in active colloids?" [J. Chem. Phys. 150, 061102 (2019)] | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2019 | Doping hepta-alanine with tryptophan: A theoretical study of its effect on the electrical conductance of peptide-based single-molecule junctions | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2016 | A hydrated ion model of [UO2](2+) in water: Structure, dynamics, and spectroscopy from classical molecular dynamics | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2016 | Flue gas adsorption by single-wall carbon nanotubes: A Monte Carlo study | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2015 | Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2014 | Collecting high-order interactions in an effective pairwise intermolecular potential using the hydrated ion concept: The hydration of Cf3+ | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2014 | Measurements of dispersion forces between colloidal latex particles with the atomic force microscope and comparison with Lifshitz theory | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2014 | Single electron states in polyethylene | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2013 | A diabatic parameterization of the twofold ground state potential energy surface of the H2O-OH molecular complex | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2013 | EXAFS Debye-Waller factors issued from Car-Parrinello molecular dynamics: Application to the fit of oxaliplatin and derivatives | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2013 | Excited electronic states from a variational approach based on symmetry-projected Hartree-Fock configurations | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2013 | Multi-component symmetry-projected approach for molecular ground state correlations | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2013 | Potential energy curves and spin-orbit coupling of light alkali-heavy rare gas molecules | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2012 | Communication: Improving the density functional theory plus U description of CeO2 by including the contribution of the O 2p electrons | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2012 | Computer simulations of nematic drops: Coupling between drop shape and nematic order | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2012 | Effect of dispersion correction on the Au(111)-H2O interface: A first-principles study | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2012 | Molecular modification of coumarin dyes for more efficient dye sensitized solar cells | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2012 | Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2012 | The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2011 | Evaluation of magnetic terms in Cu4O4 cubane-like systems from selected configuration interaction calculations: A case study of polynuclear transition-metal systems | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2011 | Modeling the interactions of phthalocyanines in water: From the Cu(II)-tetrasulphonate to the metal-free phthalocyanine | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2010 | A 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) catalysts | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2010 | Jensen-Tsallis divergence and atomic dissimilarity for position and momentum space electron densities | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2010 | Magnetic field induced inversion in the effect of particle size on powder cohesiveness | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2010 | Microscopic origins of the ferromagnetic exchange coupling in oxoverdazyl-based Cu(II) complex | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2009 | Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2009 | Bilayered smectic phase polymorphism in the dipolar Gay-Berne liquid crystal model | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2009 | Confinement effects on diffusiophoretic self-propellers | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2009 | Fisher and Jensen-Shannon divergences: Quantitative comparisons among distributions. Application to position and momentum atomic densities | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2009 | On 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 |
Artículo | 2009 | Thermal properties and Brillouin-scattering study of glass, crystal, and "glacial" states in n-butanol | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2008 | A 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 protons | JOURNAL OF CHEMICAL PHYSICS |
Letter | 2008 | Comment on "Markovian approximation in a coarse-grained description of atomic systems" [J. Chem. Phys. 1259 204101 (2006)] | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2008 | Force balance of particles trapped at fluid interfaces | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2007 | A dynamic density functional theory for particles in a flowing solvent | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2007 | Interaction of oxygen with TiN(001): N <-> O exchange and oxidation process | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2007 | Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxation | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2007 | Self-assembly of semifluorinated n-alkanethiols on {111}-oriented Au investigated with scanning tunneling microscopy experiment and theory | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2007 | Theory of capillary-induced interactions beyond the superposition approximation | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2006 | A convenient decontraction procedure of internally contracted state-specific multireference algorithms | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2006 | Freezing of hard spheres confined in narrow cylindrical pores | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2006 | Liquid-gas separation in colloidal electrolytes | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2006 | N doping of TiO2(110): Photoemission and density-functional studies | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2006 | Periodical forcing for the control of chaos in a chemical reaction | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2006 | The constrained space orbital variation analysis for periodic ab initio calculations | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2006 | The hydration of Cu2+: Can the Jahn-Teller effect be detected in liquid solution? | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2005 | A novel orientation-dependent potential model for prolate mesogens | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2005 | A targeted reweighting method for accelerating the exploration of high-dimensional configuration space | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2005 | Density functional theory study of the nematic-isotropic transition in an hybrid cell | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2005 | Inhomogeneous multiscale dynamics in harmonic lattices | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2005 | Interaction potentials from periodic density-functional theory calculations: molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2004 | A cellular automaton for the modeling of oscillations in a surface reaction | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2004 | Computer simulations of localized small polarons in amorphous polyethylene | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2004 | Oxygen vacancies on TiO2 (110) from first principles calculations | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2004 | Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2003 | Electronic transport in disordered n-alkanes: from fluid methane to amorphous polyethylene | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2003 | Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2003 | On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2003 | The role of different reorganization energies within the Zusman theory of electron transfer | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2002 | Amorphous structures of Cu, Ag, and Au nanoclusters from first principles calculations | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2002 | Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2002 | Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations | JOURNAL OF CHEMICAL PHYSICS |
Revisión | 2002 | Development of first-principles interaction model potentials. An application to the study of the bromide hydration | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2002 | Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2002 | Erratum: Monte Carlo study of liquid crystal phases of hard and soft spherocylinders | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2002 | Extending the polarizable continuum model to effective ab initio pair potentials in multicomponent solutions: A test on calcium-water and calcium-ammonia potentials | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2002 | Monte Carlo study of liquid crystal phases of hard and soft spherocylinders | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2002 | Preferential solvation of Ca2+ in aqueous solutions containing ammonia: A molecular dynamics study | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2002 | Surface model and exchange-correlation functional effects on the description of Pd/alpha-Al2O3(0001) | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2001 | The Rys quadrature revisited: A novel formulation for the efficient computation of electron repulsion integrals over Gaussian functions | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2000 | Ab initio group model potentials including electron correlation effects | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2000 | Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systems | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2000 | Coupling a polarizable water model to the hydrated ion-water interaction potential: A test on the Cr3+ hydration | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2000 | Relaxation in charge-transfer systems with very large tunnel splitting: A semiclassical stochastic approach | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2000 | Solvation in binary mixtures of dipolar hard sphere solvents: Theory and simulations | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2000 | The effect of inhomogeneous broadening on optical strong field spectroscopy | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1999 | Decay of metastable states: Mean relaxation time formulation | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1999 | Reorganization energies for charge transfer reactions in binary mixtures of dipolar hard sphere solvents: A Monte Carlo study | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1999 | Shape and size of simple cations in aqueous solutions: A theoretical reexamination of the hydrated ion via computer simulations | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1999 | Strong external field effects on electronic dephasing of molecular transitions in condensed media | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1999 | The effect of a strong external field on the electronic dephasing of a solute that is strongly coupled to a solvent | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1999 | Thermally driven escape over a barrier of arbitrary shape | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1998 | A molecular dynamics study of the Cr3+ hydration based on a fully flexible hydrated ion model | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1998 | Effect of dipolar interactions on the phase behavior of the gay-berne liquid crystal model | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1998 | Influence of the interaction on oscillatory behavior in a surface reaction model | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1998 | Molecular dynamics simulations of the MgO(001) surface hydroxylation | JOURNAL OF CHEMICAL PHYSICS |
Letter | 1998 | Response 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 |
Artículo | 1997 | The Bardeen-Cooper-Schrieffer approach to electron correlation in the density matrix formalism | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1996 | Examining the influence of the [Zn(H2O)(6)](2+) geometry change on the Monte Carlo simulations of Zn2+ in water | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1995 | Compact model potentials for ab-initio embedded-cluster calculations .1. Basic formulation | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1995 | Computer simulation of vapor-liquid equilibria of linear dipolar fluids: departure from the principle of corresponding states | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1995 | Unrestricted compact model potentials for ab-initio embedded-cluster calculations - magnetic-interactions in knif3 | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1994 | Computer simulation of vapor-liquid equilibria of linear quadrupolar fluids. Departures from the principle of corresponding states | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1994 | The primitive model of ionic fluids near its critical-point in the poisson-boltzmann and modified poisson-boltzmann theories | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1994 | Vapor-liquid and liquid-liquid phase-equilibria of mixtures containing square-well molecules by Gibbs ensemble Monte-Carlo simulation | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1993 | Ab-initio group model potentials - application to the study of intermolecular interactions | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1993 | Control of proton-transfer reactions with external fields | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1993 | Far from equilibrium phase-transitions in competitive adsorption: Dimension and closure approximation | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1993 | Topological properties of supercooled polymeric liquid | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1992 | Collective excitations in liquid methanol: A comparison of molecular, lattice-dynamics, and neutron-scattering results | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1992 | Monte-Carlo simulation of a surface-reaction model with local interaction | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1992 | Phase equilibria and critical behavior of square-well fluids of variable width by gibbs ensemble Monte Carlo simulation | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1991 | Competitive adsorption of 2 species: Doublet closure approximation and simulation | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1990 | A theoretical-analysis of nuclear-magnetic-resonance experiments on proton-transfer in benzoic-acid crystals | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1990 | Frequency-dependent hyperpolarizabilities with application to formaldehyde and methyl-fluoride | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1990 | Multistability of steady-states in competitive adsorption of 2 species | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1990 | On the effects of solvent and intermolecular fluctuations in proton-transfer reactions | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1989 | Solvent dynamical effects on nonadiabatic electron-transfer reactions at low-temperature | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1989 | Solvent effects on proton-transfer reactions | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1988 | The transition from nonadiabatic to solvent controlled adiabatic electron-transfer kinetics - The role of quantum and solvent dynamics | JOURNAL OF CHEMICAL PHYSICS |
Letter | 1987 | An exact expression for the average value of the population governed by the stochastic verhulst equation - comment | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1987 | Fluctuations and correlations in molecular dynamics calculations at the coexistence of two phases | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1985 | On the critical-behavior of the Percus-Yevick equation for nontruncated potentials | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1984 | A molecular-dynamics study of the overpopulation phenomena in a two-region system | JOURNAL OF CHEMICAL PHYSICS |
Letter | 1983 | About the numerical-solution of the percus-yevick equation in the critical region for nontruncated potentials | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1983 | Long-time behavior of the Burnett transport-coefficients | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1983 | The structure and thermodynamics of a solid-fluid interface. II. | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1982 | Computer studies of brownian-motion in a lennard-jones fluid - the stokes-law | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1982 | Kinetic-model for desorption of paired adatoms | JOURNAL OF CHEMICAL PHYSICS |
Artículo | 1982 | The critical region in the percus-yevick approximation - a numerical study for a Lennard-Jones potential | JOURNAL OF CHEMICAL PHYSICS |