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Publicaciones en la fuente MOLECULAR PHYSICS

Tipo Año Título Fuente
Artículo2023Calculation of molecular g-tensors by sampling spin orientations of generalised Hartree-Fock statesMOLECULAR PHYSICS
Artículo2023Derivation of the Casimir contribution to the binding potential for 3D wettingMOLECULAR PHYSICS
Artículo2023Second virial coefficient, Boyle temperature and equation of state of van Hove fluids with a downward concavity attractive parabolic-wellMOLECULAR PHYSICS
Artículo2022Configuration localised states from orthogonal polynomials for effective potentials in 3D systems vs. algebraic DVR approachesMOLECULAR PHYSICS
Artículo2021Algebraic discrete variable representation approaches: application to interatomic effective potentialsMOLECULAR PHYSICS
Artículo2020Unitary group approach to describe interatomic potentials in 3D systemsMOLECULAR PHYSICS
Artículo2019Molecular simulation study of the glass transition in a soft primitive model for ionic liquidsMOLECULAR PHYSICS
Artículo2019Revisiting the cobalt(II) hydration from molecular dynamics and X-ray absorption spectroscopyMOLECULAR PHYSICS
Artículo2018An approach to establish a connection between algebraic and configuration spaces: su(v+1) algebraic model for vibrational excitationsMOLECULAR PHYSICS
Artículo2017An approach to establish the connection between configuration and su(n+1) algebraic spaces in molecular physics: application to ammoniaMOLECULAR PHYSICS
Artículo2017Computer simulation study of the nematic-vapour interface in the Gay-Berne modelMOLECULAR PHYSICS
Artículo2014Convergent study of Ru-ligand interactions through QTAIM, ELF, NBO molecular descriptors and TDDFT analysis of organometallic dyesMOLECULAR PHYSICS
Artículo2014Potential energy curves for Mo-2: multi-component symmetry-projected Hartree-Fock and beyondMOLECULAR PHYSICS
Artículo2012An algebraic description of anharmonic diatom-diatom inelastic collisions in the semiclassical approximationMOLECULAR PHYSICS
Artículo2011Complex fluids at complex surfaces: simply complicated?MOLECULAR PHYSICS
Artículo2009Energy fluctuations in a randomly driven granular fluidMOLECULAR PHYSICS
Artículo2009Finite-size scaling study of the liquid-vapour critical point of dipolar square-well fluidsMOLECULAR PHYSICS
Artículo2008An approach to the study of the continuum effects in systems of interacting Morse oscillatorsMOLECULAR PHYSICS
Artículo2005Liquid-vapour equilibrium of multipolar square-well fluids. Gibbs ensemble simulations and equation of stateMOLECULAR PHYSICS
Artículo2003Multiple complete active space self-consistent field solutionsMOLECULAR PHYSICS
Artículo2003The use of local orbitals in multireference calculationsMOLECULAR PHYSICS
Artículo2003Theory and simulation of electrolyte mixturesMOLECULAR PHYSICS
Artículo2002Vapour-liquid equilibrium of the square-well fluid of variable range via a hybrid simulation approachMOLECULAR PHYSICS
Artículo2001Gibbs-ensemble simulation of the vapour-liquid equilibrium of square well spherocylindersMOLECULAR PHYSICS
Artículo1998Complex fluid behaviour of strongly asymmetric binary mixtures: thermodynamic properties of a generalized Lin-Taylor modelMOLECULAR PHYSICS
Artículo1998Critical exponents in the Lin-Taylor model of asymmetrical associating binary mixturesMOLECULAR PHYSICS
Artículo1998Reaction field and Ewald summation study of mesophase formation in dipolar Gay-Berne modelMOLECULAR PHYSICS
Artículo1997Efficient schemes to compute diffusive barrier crossing ratesMOLECULAR PHYSICS
Artículo1996Absence of criticality in the reference hypernetted chain equation for short ranged potentialsMOLECULAR PHYSICS
Artículo1995A molecular-dynamics interpretation of the inelastic neutron-spectra in the plastic phase of hexachloroethaneMOLECULAR PHYSICS
Artículo1995Adsortion isotherm of asociating chain moleculesMOLECULAR PHYSICS
Artículo1995The condition of microscopic reversibility in Gibbs ensemble monte carlo simulation of phase equilibriaMOLECULAR PHYSICS
Artículo1994A molecular-dynamics simulation of the plastic phase of hexachloroethaneMOLECULAR PHYSICS
Artículo1994A new algorithm for molecular dynamics simulations in the grand canonical ensembleMOLECULAR PHYSICS
Artículo1994Microscopic dynamics of ortho-terphenyl in its polycrystalline and glassy formsMOLECULAR PHYSICS
Nota1993Lattice-dynamics of ortho-terphenyl: Implications for the current tests of mode-coupling theories of the liquid-glass transitionMOLECULAR PHYSICS
Artículo1991Liquid crystal phase diagram of the Gay-Berne fluidMOLECULAR PHYSICS
Artículo1991Location of the isotropic-nematic transition in the Gay-Berne modelMOLECULAR PHYSICS
Artículo1990Liquid-vapour coexistence of the Gay-Berne fluid by Gibbs-ensemble simulationMOLECULAR PHYSICS
Nota1989Nonclassical critical exponents in the mean spherical approximationMOLECULAR PHYSICS
Artículo1988Dependence of the critical thermodynamic variables on the shape of the potentialMOLECULAR PHYSICS
Artículo1987Critical-behavior of an adhesive-hard-sphere model in the mean spherical approximationMOLECULAR PHYSICS
Artículo1986Absence of criticality in the hypernetted chain equation for a truncated potentialMOLECULAR PHYSICS
Artículo1983A molecular-dynamics study of the equilibrium relaxation for inhomogeneous systemsMOLECULAR PHYSICS