J. Delhommelle

发表

On the role of the definition of potential models in Gibbs ensemble phase equilibria simulations of the H2S-pentane mixture

A. Fuchs, J. Delhommelle, P. Millié, 2000 .

Towards a machine learned thermodynamics: exploration of free energy landscapes in molecular fluids, biological systems and for gas storage and separation in metal–organic frameworks

J. Delhommelle, C. Desgranges, 2021 .

Crystal nucleation along an entropic pathway: Teaching liquids how to transition

J. Delhommelle, C. Desgranges, 2018, Physical Review E.

Conductivity of molten sodium chloride in an arbitrarily weak dc electric field.

J. Petravic, P. Cummings, J. Delhommelle, 2005, The Journal of chemical physics.

Controlling polymorphism during the crystallization of an atomic fluid.

J. Delhommelle, C. Desgranges, 2007, Physical review letters.

Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. V. Impact of an electric field on the thermodynamic properties and ideality contours of water.

J. Delhommelle, C. Desgranges, 2016, The Journal of chemical physics.

A new approach for the prediction of partition functions using machine learning techniques.

J. Delhommelle, C. Desgranges, 2018, The Journal of chemical physics.

Wang–Landau configurational bias Monte Carlo simulations: vapour–liquid equilibria of alkenes

Jerome Delhommelle, Caroline Desgranges, J. Delhommelle, 2012 .

Molecular simulation of the crystallization of aluminum from the supercooled liquid.

J. Delhommelle, C. Desgranges, 2007, The Journal of chemical physics.

Many-Body Effects on the Thermodynamics of Fluids, Mixtures, and Nanoconfined Fluids.

J. Delhommelle, C. Desgranges, 2015, Journal of chemical theory and computation.

Inadequacy of the Lorentz-Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation

J. Delhommelle, P. Millié, 2001 .

Optimization of the anisotropic united atoms intermolecular potential for n-alkanes

Philippe Ungerer, Jerome Delhommelle, Bernard Rousseau, 2000 .

Vapour-liquid coexistence curves of the united-atom and anisotropic united-atom force fields for alkane mixtures

A. D. Mackie, A. Fuchs, J. Delhommelle, 1999 .

Molecular Simulation of Vapour-Liquid Coexistence Curves for Hydrogen Sulfide-Alkane and Carbon Dioxide-Alkane Mixtures

A. Fuchs, J. Delhommelle, A. Boutin, 1999 .

Free energy calculations along entropic pathways. I. Homogeneous vapor-liquid nucleation for atomic and molecular systems.

J. Delhommelle, C. Desgranges, 2016, The Journal of chemical physics.

Free energy calculations along entropic pathways. II. Droplet nucleation in binary mixtures.

J. Delhommelle, C. Desgranges, 2016, The Journal of chemical physics.

Benchmark Free Energies and Entropies for Saturated and Compressed Water

J. Delhommelle, C. Desgranges, 2017, 2108.07837.

Classical and quantum many-body effects on the critical properties and thermodynamic regularities of silicon

P. Anderson, J. Delhommelle, C. Desgranges, 2017, Journal of physics. Condensed matter : an Institute of Physics journal.

Configurational temperature thermostat for fluids undergoing shear flow: application to liquid chlorine

Jerome Delhommelle, Denis J. Evans, J. Delhommelle, 2001 .

Prediction of the phase equilibria for island-type asphaltenes via HMC-WL simulations.

J. Delhommelle, C. Desgranges, 2018, The Journal of chemical physics.

On the effects of assuming flow profiles in nonequilibrium simulations

Denis J. Evans, J. Petravic, J. Delhommelle, 2003 .

Thermodynamics of phase coexistence and metal-nonmetal transition in mercury: assessment of effective potentials via expanded Wang-Landau simulations.

J. Delhommelle, C. Desgranges, 2014, The journal of physical chemistry. B.

J. Delhommelle, C. Desgranges, 2017, 2108.07831.

Unraveling the coupling between demixing and crystallization in mixtures.

J. Delhommelle, C. Desgranges, 2014, Journal of the American Chemical Society.

Characterization and Comparison of the Performance of IRMOF-1, IRMOF-8, and IRMOF-10 for CO2 Adsorption in the Subcritical and Supercritical Regimes

J. Delhommelle, C. Desgranges, J. M. Hicks, 2012 .

Polymorph selection during the crystallization of Yukawa systems.

J. Delhommelle, C. Desgranges, 2007, The Journal of chemical physics.

A molecular dynamics study of homogeneous crystal nucleation in liquid nitrogen

C. Millot, J. Delhommelle, Jean-Marc Leyssale, 2003 .

A new force field for H2S and its binary and ternary mixtures with CO2 and CH4

J. Delhommelle, C. Desgranges, A. Owen, 2015 .

On the role of the definition of potential models in Gibbs ensemble phase equilibria simulations of the H2S-pentane mixture

A. Fuchs, J. Delhommelle, P. Millié, 2000 .

Viscosity of a highly compressed methylated alkane via equilibrium and nonequilibrium molecular dynamics simulations

J. Delhommelle, C. Desgranges, Irais Valencia-Jaime, 2019, Chemical Physics Letters.

Entropy production in model colloidal suspensions under shear via the fluctuation theorem.

J. Delhommelle, C. Desgranges, 2020, The Journal of chemical physics.

Designing, Synthesizing and Modeling Active Fluids

J. Delhommelle, C. Desgranges, B. Ghosh, 2022, Physics of Fluids.

Non-monotonic variations of the nucleation free energy in a glass-forming ultra-soft particles fluid.

J. Delhommelle, C. Desgranges, 2018, Soft matter.

Recent advances in molecular biology

Jerome Delhommelle, J. Delhommelle, 2014, Outlooks on Pest Management.

Hydrogen bonding in ethanol under shear.

J. Petravic, J. Delhommelle, 2005, The Journal of chemical physics.

Entropy determination for mixtures in the adiabatic grand-isobaric ensemble.

J. Delhommelle, C. Desgranges, 2022, The Journal of chemical physics.

Scaling Laws and Critical Properties for fcc and hcp Metals.

J. Delhommelle, C. Desgranges, Leanna Widhalm, 2016, The journal of physical chemistry. B.

Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. IV. Performance of many-body force fields and tight-binding schemes for the fluid phases of silicon.

J. Delhommelle, C. Desgranges, 2016, The Journal of chemical physics.

Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. III. Impact of combining rules on mixtures properties.

J. Delhommelle, C. Desgranges, 2014, The Journal of chemical physics.

Determination of mixture properties via a combined Expanded Wang-Landau simulations-Machine Learning approach

Jerome Delhommelle, Caroline Desgranges, J. Delhommelle, 2019, Chemical Physics Letters.

Conductivity of molten sodium chloride and its supercritical vapor in strong dc electric fields

J. Petravic, J. Delhommelle, 2003 .

Structure and thermodynamics of the expanded liquid mercury by Monte Carlo simulation: a first attempt

J. Delhommelle, J. Bomont, J. Bretonnet, 2007 .

Simulation of friction in nanoconfined fluids for an arbitrarily low shear rate

P. Cummings, J. Delhommelle, 2005 .

Non-Newtonian behavior in simple fluids.

J. Petravic, J. Delhommelle, D. Evans, 2004, The Journal of chemical physics.

The central role of entropy in adiabatic ensembles and its application to phase transitions in the grand-isobaric adiabatic ensemble.

J. Delhommelle, C. Desgranges, 2020, The Journal of chemical physics.

Unusual Crystallization Behavior Close to the Glass Transition.

J. Delhommelle, C. Desgranges, 2018, Physical review letters.

Numerical estimate for boiling points via Wang–Landau simulations

T. Aleksandrov, J. Delhommelle, C. Desgranges, 2012 .

Shear viscosity of liquid copper at experimentally accessible shear rates: application of the transient-time correlation function formalism.

J. Delhommelle, C. Desgranges, 2008, The Journal of chemical physics.

Machine-Learned Free Energy Surfaces for Capillary Condensation and Evaporation in Mesopores

J. Delhommelle, C. Desgranges, 2022, Entropy.

Nucleation of capillary Bridges and Bubbles in nanoconfined CO2.

J. Delhommelle, C. Desgranges, 2019, Langmuir : the ACS journal of surfaces and colloids.

Free energy calculations along entropic pathways. III. Nucleation of capillary bridges and bubbles

J. Delhommelle, C. Desgranges, 2017, 2108.10383.

Recent developments in molecular simulation

J. Delhommelle, 2010 .

Machine Learning and Deep Learning Algorithms for Skin Cancer Classification from Dermoscopic Images

J. Delhommelle, Solene Bechelli, 2022, Bioengineering.

Entropy in Molecular Fluids: Interplay between Interaction Complexity and Criticality.

J. Delhommelle, C. Desgranges, 2020, The journal of physical chemistry. B.

Polymorph selection during the crystallization of iron under the conditions of Earth’s inner core

J. Delhommelle, C. Desgranges, John Persson, 2011 .

Adsorption of hydrogen in covalent organic frameworks using expanded Wang–Landau simulations

J. Delhommelle, C. Desgranges, Aaron Koenig, 2014 .

Should "lane formation" occur systematically in driven liquids and colloids?

Jerome Delhommelle, J. Delhommelle, 2005, Physical review. E, Statistical, nonlinear, and soft matter physics.

Ideality contours and thermodynamic regularities in supercritical molecular fluids

J. Delhommelle, C. Desgranges, A. Margo, 2016 .

Selectivity and Desorption Free Energies for Methane–Ethane Mixtures in Covalent Organic Frameworks

K. Gopalsamy, J. Delhommelle, C. Desgranges, 2017 .

Competition between crystalline and icosahedral order during crystal growth in bimetallic systems

J. Delhommelle, C. Desgranges, B. Gonzalez, 2017 .

Effect of the Composition on the Free Energy of Crystal Nucleation for CuPd Nanoalloys

J. Delhommelle, C. Desgranges, 2016, 2108.07843.

Rotational viscosity of uniaxial molecules

J. Delhommelle, 2002 .

Crystal nucleation and growth in Pd–Ni alloys: a molecular simulation study

Kyle D. Watson, J. Delhommelle, C. Desgranges, 2011 .

Vapor–liquid equilibria of copper using hybrid Monte Carlo Wang—Landau simulations

T. Aleksandrov, J. Delhommelle, C. Desgranges, 2010 .

Folding Free-Energy Landscape of α-Synuclein (35-97) Via Replica Exchange Molecular Dynamics.

J. Delhommelle, O. Ghribi, Karnesh Jain, 2020, Journal of chemical information and modeling.

Prediction of the boiling and critical points of polycyclic aromatic hydrocarbons via Wang-Landau simulations and machine learning

J. Delhommelle, C. Desgranges, Steven D. Groven, 2019, Fluid Phase Equilibria.

Coarse-Grained Model and Boiling Point Prediction for Asphaltene Model Compounds via HMC-WL Simulations

J. Delhommelle, C. Desgranges, 2017 .

Nucleation and growth of C60 nanoparticles from the supersaturated vapor and from the undercooled liquid: a molecular simulation study.

J. Delhommelle, C. Desgranges, K. N. Ngale, 2009, The Journal of chemical physics.

Viscosity of liquid iron under high pressure and high temperature : Equilibrium and nonequilibrium molecular dynamics simulation studies

J. Delhommelle, C. Desgranges, 2007 .

Crystallization mechanisms for supercooled liquid Xe at high pressure and temperature: Hybrid Monte Carlo molecular simulations

Jerome Delhommelle, Caroline Desgranges, J. Delhommelle, 2008 .

Molecular Simulation of the Nucleation and Growth of Gold Nanoparticles

Jerome Delhommelle, Caroline Desgranges, J. Delhommelle, 2009 .

Molecular mechanism for the cross-nucleation between polymorphs.

J. Delhommelle, C. Desgranges, 2006, Journal of the American Chemical Society.

Free Energy of Nucleation and Interplay between Size and Composition in CuNi Systems.

J. Delhommelle, C. Desgranges, B. Gonzalez, 2017, The journal of physical chemistry. B.

Crystal nucleation and growth from supercooled melts

J. Delhommelle, 2011 .

Hit and miss of classical nucleation theory as revealed by a molecular simulation study of crystal nucleation in supercooled sulfur hexafluoride.

C. Millot, J. Delhommelle, Jean-Marc Leyssale, 2007, The Journal of chemical physics.

Shear viscosity of molten sodium chloride

J. Petravic, J. Delhommelle, 2003 .

Correspondence between configurational temperature and molecular kinetic temperature thermostats

Jerome Delhommelle, Denis J. Evans, J. Delhommelle, 2002 .

Shear thickening in a model colloidal suspension.

J. Petravic, J. Delhommelle, 2005, The Journal of chemical physics.

Onset of shear thickening in a simple fluid

J. Delhommelle, 2004, The European physical journal. E, Soft matter.

Stabilization of Nanobubbles under Hydrophobic Confinement

J. Delhommelle, C. Desgranges, 2018, The Journal of Physical Chemistry C.

Conductivity of molten sodium chloride in an alternating electric field

J. Petravic, J. Delhommelle, 2003 .

Influence of temperature, pressure and internal degrees of freedom on hydrogen bonding and diffusion in liquid ethanol

J. Petravic, J. Delhommelle, 2003 .

Molecular simulation of cross-nucleation between polymorphs.

J. Delhommelle, C. Desgranges, 2007, The journal of physical chemistry. B.

Insights into the molecular mechanism underlying polymorph selection.

J. Delhommelle, C. Desgranges, 2006, Journal of the American Chemical Society.

Ensemble Learning of Partition Functions for the Prediction of Thermodynamic Properties of Adsorption in Metal–Organic and Covalent Organic Frameworks

J. Delhommelle, C. Desgranges, 2020 .

Calculating free energy profiles using entropy as a reaction coordinate: Application to water nucleation

J. Delhommelle, C. Desgranges, 2018 .

Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. II. Adsorption of atomic and molecular fluids in a porous material.

J. Delhommelle, C. Desgranges, 2012, The Journal of chemical physics.

Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. I. Thermodynamic properties in the bulk and at the liquid-vapor phase boundary.

Jerome Delhommelle, Caroline Desgranges, J. Delhommelle, 2012, The Journal of chemical physics.

Poiseuille flow of a micropolar fluid

J. Delhommelle, D. Evans, 2002 .

Configurational temperature profile in confined fluids. II. Molecular fluids

Jerome Delhommelle, Denis J. Evans, J. Delhommelle, 2001 .

Communication: Existence and control of liquid polymorphism in methanol under shear.

J. Delhommelle, C. Desgranges, 2018, The Journal of chemical physics.

Configurational temperature profile in confined fluids. I. Atomic fluid

Jerome Delhommelle, Denis J. Evans, J. Delhommelle, 2001 .

Nonequilibrium Molecular Dynamics Simulations of Molten Sodium Chloride

J. Petravic, J. Delhommelle, 2004 .

Monte Carlo simulations of squalane in the Gibbs ensemble

A. Fuchs, J. Delhommelle, A. Boutin, 1999 .

Derivation of an Optimized Potential Model for Phase Equilibria (OPPE) for Sulfides and Thiols

Philippe Ungerer, Jerome Delhommelle, Giovanni Granucci, 2000 .

Introduction to the Kinetic Theory of Gases

J. Delhommelle, C. Desgranges, 2020 .

Unraveling liquid polymorphism in silicon driven out-of-equilibrium.

J. Delhommelle, C. Desgranges, 2020, The Journal of chemical physics.

Atomistic simulation of the homogeneous nucleation and of the growth of N2 crystallites.

C. Millot, J. Delhommelle, Jean-Marc Leyssale, 2005, The Journal of chemical physics.

Optimisation of multiple time-step hybrid Monte Carlo Wang–Landau simulations in the isobaric–isothermal ensemble for the determination of phase equilibria

T. Aleksandrov, J. Delhommelle, C. Desgranges, 2010 .

Phase equilibria of molecular fluids via hybrid Monte Carlo Wang-Landau simulations: applications to benzene and n-alkanes.

J. Delhommelle, C. Desgranges, 2009, The Journal of chemical physics.

Configurational thermostats for molecular systems

Leo Lue, Jerome Delhommelle, Denis J. Evans, 2002 .

Comparison of thermostatting mechanisms in NVT and NPT simulations of decane under shear

J. Delhommelle, D. Evans, 2001 .

A new method for deriving atomic charges and dipoles for n, -alkanes: investigation of transferability and geometry dependence

G. Granucci, A. Fuchs, J. Delhommelle, 1999 .

Molecular simulation of the homogeneous crystal nucleation of carbon dioxide.

C. Millot, J. Delhommelle, Jean-Marc Leyssale, 2005, The Journal of chemical physics.

Prediction of critical properties for Naphthacene, Triphenylene and Chrysene by Wang–Landau simulations

J. Delhommelle, C. Desgranges, K. N. Ngale, 2012 .

Phase equilibria of polyaromatic hydrocarbons by hybrid Monte Carlo Wang–Landau simulations

J. Delhommelle, C. Desgranges, J. M. Hicks, 2010 .

Modeling antigen-antibody nanoparticle bioconjugates and their polymorphs.

J. Delhommelle, C. Desgranges, 2018, The Journal of chemical physics.

Can Ordered Precursors Promote the Nucleation of Solid Solutions?

J. Delhommelle, C. Desgranges, 2019, Physical review letters.

Ginzburg-Landau free energy for molecular fluids: Determination and coarse-graining

J. Delhommelle, C. Desgranges, 2017, 2108.07836.

Adsorption and diffusion of the antiparkinsonian drug amantadine in carbon nanotubes

J. Delhommelle, C. Desgranges, E. Hicks, 2014 .

Entropy scaling close to criticality: From simple to metallic systems.

J. Delhommelle, C. Desgranges, 2021, Physical review. E.