The MSNEP Group

AI's role in pharmaceuticals: Assisting drug design from protein interactions to drug development

S. Bechelli and J. Delhommelle

Artificial Intelligence Chemistry 2, 100038 (2024)

Microswimmers under the spotlight: interplay between agents with different levels of activity

C. Desgranges, M. Ferrari, P. M. Chaikin, S. Sacanna, M. E. Tuckerman, and J. Delhommelle

Soft Matter 19, 7334 (2023)

A modulated fingerprint assisted machine learning method for retrieving elastic moduli from resonant ultrasound spectroscopy

J. Liu, X. Zhao, K. Zhao, V. G. Goncharov, J. Delhommelle, J. Lin, and X. Guo

Sci. Rep. 13, 5919 (2023)

Designing, synthesizing, and modeling active fluids

I. Essafri, B. Ghosh, C. Desgranges, J. Delhommelle

Phys. Fluids 34, 071301, 2022

Entropy determination for mixtures in the adiabatic grand-isobaric ensemble

C. Desgranges, J. Delhommelle

J. Chem. Phys. 156, 084113, 2022

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

S. Bechelli, J. Delhommelle

Bioengineering 9, 97, 2022

Machine-learned free energy surfaces for capillary condensation and evaporation in mesopores

C. Desgranges, J. Delhommelle

Entropy 24, 97, 2022

Identification of the folding landscape of a-synuclein (35-97) using replica-exchange molecular dynamics

K. Jain, O. Ghribi, J. Delhommelle

J. Chem. Inf. Model., 61, p. 432-443, 2021

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

C. Desgranges, J. Delhommelle

Mol. Syst. Eng. Des. Eng., 6, p. 52-65, 2021

Entropy scaling close to criticality: From simple to metallic systems

C. Desgranges, J. Delhommelle

Phys. Rev. E, 103, 052102, 2021

Entropy in Molecular Fluids: Interplay between Interaction Complexity and Criticality

C. Desgranges, J. Delhommelle

J. Phys. Chem. B, 124, p. 11463-11471, 2020

Entropy production in model colloidal suspensions under shear via the Fluctuation Theorem

C. Desgranges, J. Delhommelle

J. Chem. Phys., 153, p. 224113, 2020

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

C. Desgranges, J. Delhommelle

J. Chem. Phys., 153, p. 094114, 2020

Unraveling liquid polymorphism in silicon driven out-of-equilibrium

C. Desgranges, J. Delhommelle

J. Chem. Phys., 153, p. 054502, 2020

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

C. Desgranges, J. Delhommelle

J. Phys. Chem. C, 124, p. 1907-1917, 2020

Can Ordered Precursors Promote the Nucleation of Solid Solutions?

C. Desgranges, J. Delhommelle

Phys. Rev. Lett., 123, p. 195701, 2019

Nucleation of Capillary Bridges and Bubbles in Nanoconfined CO2

C. Desgranges, J. Delhommelle

Langmuir, 35, p. 15401-15409, 2019

Stabilization of nanobubbles under hydrophobic confinement

C. Desgranges, J. Delhommelle

J. Phys. Chem. C, 123, p. 11707-117138, 2019

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

S. D. Groven, C. Desgranges, J. Delhommelle

Fluid Phase Equil., 484, p. 225-231, 2019

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

I. Valencia-Jaime, C. Desgranges, J. Delhommelle

Chem. Phys. Lett., 719, p. 103-109, 2019

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

C. Desgranges, J. Delhommelle

Chem. Phys. Lett., 715, p. 1-6, 2019

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

C. Desgranges, J. Delhommelle

Phys. Rev. E, 98, p. 063307, 2018

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

C. Desgranges, J. Delhommelle

J. Chem. Phys., 149, p. 111101, 2018

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

C. Desgranges, J. Delhommelle

J. Chem. Phys., 149, p. 072307, 2018

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

C. Desgranges, J. Delhommelle

J. Chem. Phys., 149, p. 044118, 2018

Modeling antigen-antibody nanoparticle bioconjugates and their polymorphs

C. Desgranges, J. Delhommelle

J. Chem. Phys., 148, p. 124507, 2018

Unusual Crystallization Behavior Close to the Glass Transition

C. Desgranges, J. Delhommelle

Phys. Rev. Lett., 120, p. 115701, 2018

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

C. Desgranges, J. Delhommelle

Chem. Phys. Lett., 695, p. 194-199, 2018

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

C. Desgranges, J. Delhommelle

Soft Matter, 14, p. 5977-5985, 2018

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

B. Gonzalez, S. Bechelli, I. Essafri, V. Piquet, C. Desgranges, J. Delhommelle

J. Cryst. Growth, 478, p. 22-27, 2017

Similarity law and critical properties in ionic systems

C. Desgranges, J. Delhommelle

Chem. Phys. Lett., 687, p. 9-13, 2017

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

K. Gopalsamy, C. Desgranges, J. Delhommelle

J. Phys. Chem. C, 121, p. 24692-24700, 2017

Benchmark Free Energies and Entropies for Saturated and Compressed Water

C. Desgranges, J. Delhommelle

J. Chem. & Engineering Data, 62, p. 4032-4040, 2017

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

C. Desgranges, J. Delhommelle

Energy & Fuels, 31, p. 10699-10705, 2017

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

S. Bechelli, B. Gonzalez, V. Piquet, I. Essafri, C. Desgranges, J. Delhommelle

J. Phys. Chem. B, 121, p. 8558-8563, 2017

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

C. Desgranges, J. Delhommelle

J. Chem. Phys., 146, p. 184104, 2017

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

C. Desgranges, J. Delhommelle

Chem. Phys. Lett., 669, p. 218-223, 2017

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

C. Desgranges, P.W. Anderson, J. Delhommelle

J. Condens. Matter Phys., 29, p.045401, 2017

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

C. Desgranges, J. Delhommelle

J. Chem. Phys.,145, p. 234505, 2016

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

C. Desgranges, J. Delhommelle

J. Phys. Chem. C, 120 p. 27657-27664, 2016

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

C. Desgranges, J. Delhommelle

J. Chem. Phys., 145 p. 204112, 2016

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

C. Desgranges, J. Delhommelle

J. Chem. Phys., 145 p. 184504, 2016

Ideality contours and thermodynamic regularities in supercritical molecular fluids

C. Desgranges, A. Margo, J. Delhommelle

Chem. Phys. Lett., 658 p. 37-42, 2016

Impact of Friedel oscillations on vapor-liquid equilibria and supercritical properties in two and three dimensions

C. Desgranges, L. Huber, J. Delhommelle

Phys. Rev. E, 94 p. 012612, 2016

Scaling Laws and Critical Properties for fcc and hcp Metals

C. Desgranges, L. Huber, J. Delhommelle

J. Phys. Chem. B, 120 p. 5255-5261, 2016

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

C. Desgranges, L. Huber, J. Delhommelle

J. Chem. Phys., 144 p. 124510, 2016

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

C. Desgranges, J. Delhommelle

J. Chem. Theory Comput., 11, p. 5401-5414, 2015

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

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

Fluid Phase Equilibr., 402, p. 69-77, 2015

Adsorption and diffusion of the antiparkinsonian drug amantadine in carbon nanotubes

E. Hicks, C. Desgranges, J. Delhommelle

Molec. Simulat., 40, p. 656-663, 2014

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

C. Desgranges, J. Delhommelle

J. Chem. Phys., 140, p. 104109, 2014

Thermodynamics of Phase Coexistence and Metal–Nonmetal Transition in Mercury: Assessment of Effective Potentials via Expanded Wang–Landau Simulations

C. Desgranges, J. Delhommelle

J. Phys. Chem. B, 118, p. 3175-3182, 2014

Unraveling the Coupling between Demixing and Crystallization in Mixtures

C. Desgranges, J. Delhommelle

J. Am. Chem. Soc., 136, p. 8145-8148, 2014

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

A.R.V. Koenig, C. Desgranges, J. Delhommelle

Molec. Simulat., 40, p. 71-79, 2014

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

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

J. Phys. Chem. C, 116, p. 22938-22946, 2012

Numerical estimate for boiling points via Wang–Landau simulations

T. Aleksandrov, C. Desgranges, J. Delhommelle

Molec. Simulat., 38, p. 1265-1270, 2012

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

K. Ndumbe Ngale, C. Desgranges, J. Delhommelle

Molec. Simulat., 38, p. 653-658, 2012

Prediction of critical properties for naphthacene, triphenylene and chrysene by Wang–Landau simulations

C. Desgranges, K. Ndumbe Ngale, J. Delhommelle

Fluid Phase Equilibr., 332, p. 92-96, 2012

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

C. Desgranges, J. Delhommelle

J. Chem. Phys., 136, p. 184107, 2012

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

C. Desgranges, J. Delhommelle

J. Chem. Phys., 136, p. 184108, 2012

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

J. Persson, C. Desgranges, J. Delhommelle

Chem. Phys. Lett., 511, p. 57-61, 2011

Crystal nucleation and growth from supercooled melts

J. Delhommelle

Molec. Simulat., 37, p. 613-620, 2011

Role of liquid polymorphism during the crystallization of Silicon

C. Desgranges, J. Delhommelle

J. Am. Chem. Soc., 133, p. 2872-2874, 2011

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

K. Watson, S.E. Tatsinkou Nguelo, C. Desgranges, J. Delhommelle

CrystEngComm, 13, p. 1132-1140, 2011

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

C. Desgranges, E.A. Kastl, T. Aleksandrov, J. Delhommelle

Molec. Simulat., 36, p. 544-551, 2010

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

C. Desgranges, J.M. Hicks, A. Magness, J. Delhommelle

Mol. Phys., 108, p. 151-158, 2010

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

T. Aleksandrov, C. Desgranges, J. Delhommelle

Fluid Phase Equilibr., 287, p. 79-83, 2010

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

K. Ndumbe Ngale, C. Desgranges, J. Delhommelle

J. Chem. Phys., 131, p. 244515, 2009

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

C. Desgranges, J. Delhommelle

J. Chem. Phys., 130, p. 244109, 2009

Universal scaling law for energy and pressure in a shearing fluid

C. Desgranges, J. Delhommelle

Phys. Rev. E, 79, p. 052201, 2009

Accurate determination of normal stress differences via transient-time correlation function–non-equilibrium molecular dynamics (TTCF–NEMD) simulations

C. Desgranges, J. Delhommelle

Molec. Simulat., 35, p. 405-408, 2009

Molecular simulation of the nucleation and growth of gold nanoparticles

C. Desgranges, J. Delhommelle

J. Phys. Chem. C, 113, p. 3607-3611, 2009

Rheology of liquid fcc metals: Equilibrium and transient-time correlation-function nonequilibrium molecular dynamics simulations

C. Desgranges, J. Delhommelle

Phys. Rev. B, 78, p. 184202, 2008

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

C. Desgranges, J. Delhommelle

J. Chem. Phys., 128, p. 084506, 2009

Molecular simulation of transport in nanopores: Application of the transient-time correlation function formalism

C. Desgranges, J. Delhommelle

Phys. Rev. E, 77, p. 027701, 2008

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

C. Desgranges, J. Delhommelle

Phys. Rev. B, 77, p. 054201, 2008

Estimating the conductivity of a nanoconfined liquid subjected to an experimentally accessible external field

C. Desgranges, J. Delhommelle

Molec. Simulat., 34, p. 177-181, 2009

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

C. Desgranges, J. Delhommelle

Phys. Rev. B, 76, p. 172102, 2007

Polymorph selection during the crystallization of softly repulsive spheres: The inverse power law potential

C. Desgranges, J. Delhommelle

J. Phys. Chem. B, 111, p. 12257-12262, 2007

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

J.-M. Bomont, J. Delhommelle, J.-L. Bretonnet

J. Non-Cryst. Solids, 353, p. 3454-3458, 2007

Molecular simulation of the crystallization of aluminum from the supercooled liquid

C. Desgranges, J. Delhommelle

J. Chem. Phys., 127, p. 144509, 2007

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

J.-M. Leyssale, J. Delhommelle, C. Millot

J. Chem. Phys., 127, p. 044504, 2007

Controlling polymorphism during the crystallization of an atomic fluid

C. Desgranges, J. Delhommelle

Phys. Rev. Lett., 98, p. 235502, 2007

Molecular insight into the pathway to crystallization of aluminum

C. Desgranges, J. Delhommelle

J. Am. Chem. Soc., 129, p. 7012-7013, 2007

Molecular simulation of cross-nucleation between polymorphs

C. Desgranges, J. Delhommelle

J. Phys. Chem. B, 111, p. 1465-1469, 2007

Polymorph selection during the crystallization of Yukawa systems

C. Desgranges, J. Delhommelle

J. Chem. Phys., 126, p. 054501, 2007

Insights into the molecular mechanism underlying polymorph selection

C. Desgranges, J. Delhommelle

J. Am. Chem. Soc., 128, p. 15104-15105, 2006

Molecular mechanism for the cross-nucleation between polymorphs

C. Desgranges, J. Delhommelle

J. Am. Chem. Soc., 128, p. 10368-10369, 2006

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

J. Delhommelle, P.T. Cummings

Phys. Rev. B., 72, p. 172201, 2005

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

J. Delhommelle, P.T. Cummings, J. Petravic

J. Chem. Phys., 123, p. 114505, 2005

Shear thickening in a model colloidal suspension

J. Delhommelle, J. Petravic

J. Chem. Phys., 123, p. 074707, 2005

Hydrogen bonding in ethanol under shear

J. Petravic, J. Delhommelle

J. Chem. Phys., 122, p. 234509, 2005

Molecular simulation of the homogeneous crystal nucleation of carbon dioxide

J.-M. Leyssale, J. Delhommelle, C. Millot

J. Chem. Phys., 122, p. 184518, 2005

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

J.-M. Leyssale, J. Delhommelle, C. Millot

J. Chem. Phys., 122, p. 104510, 2005

Should “lane formation” occur systematically in driven liquids and colloids?

J. Delhommelle

Phys. Rev. E, 71, p. 016705, 2005

Reorganization and growth of metastable α-N2 critical nuclei into stable β-N2 crystals

J.-M. Leyssale, J. Delhommelle, C. Millot

J. Am. Chem. Soc., 126, p. 12286-12287, 2004

Nonequilibrium molecular dynamics simulations of molten sodium chloride

J. Petravic, J. Delhommelle

Int. J. Thermophysics, 25, p. 1375-1393, 2004

Onset of shear thickening in a simple fluid

J. Delhommelle

Europ. Phys. J. E, 15, p. 65-69, 2004

Simulations of shear-induced melting in two dimensions

J. Delhommelle

Phys. Rev. B, 69, p. 144117, 2004

Non-Newtonian behavior in simple fluids

J. Delhommelle, J. Petravic, D.J. Evans

J. Chem. Phys., 120, p. 6117-6123, 2004

On the effects of assuming flow profiles in nonequilibrium simulations

J. Delhommelle, J. Petravic, D.J. Evans

J. Chem. Phys., 119, p. 11005-11010, 2003

Conductivity of molten sodium chloride in an alternating electric field

J. Petravic, J. Delhommelle

J. Chem. Phys., 119, p. 8511-8518, 2003

Shear viscosity of molten sodium chloride

J. Delhommelle, J. Petravic

J. Chem. Phys., 118, p. 2783-2791, 2003

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

J. Petravic, J. Delhommelle

Chem. Phys., 286, p. 303-314, 2003

Rotational viscosity of uniaxial molecules

J. Delhommelle

Mol. Phys., 100, p. 3479-3482, 2002

Correspondence between configurational temperature and molecular kinetic temperature thermostats

J. Delhommelle, D.J. Evans

J. Chem. Phys., 117, p. 6016-6021, 2002

Poiseuille flow of a micropolar fluid

J. Delhommelle, D.J. Evans

Mol. Phys., 100, p. 2857-2865, 2002

Configurational thermostats for molecular systems

L. Lue, O.G. Jepps, J. Delhommelle, D.J. Evans

Mol. Phys., 100, p. 2387-2395, 2002

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

J. Delhommelle, D.J. Evans

Mol. Phys., 99, p. 1825-1829, 2001

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

J. Delhommelle, D.J. Evans

J. Chem. Phys., 115, p. 43-49, 2001

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

J. Delhommelle, P. Millie

Mol. Phys., 99, p. 619-625, 2001

Configurational temperature profile in confined fluids. II. Molecular fluids

J. Delhommelle, D.J. Evans

J. Chem. Phys., 104, p. 6236-6241, 2001

Configurational temperature profile in confined fluids. I. Atomic fluid

J. Delhommelle, D.J. Evans

J. Chem. Phys., 114, p. 6229-6235, 2001

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

J. Delhommelle, P. Millie, A.H. Fuchs

Mol. Phys., 98, p. 1895-1905, 2000

Derivation of an optimized potential model for phase equilibria (OPPE) for sulfides and thiols

J. Delhommelle, C. Tschirwitz, Ph. Ungerer, G. Granucci, P. Millie, D. Pattou, A.H. Fuchs

J. Phys. Chem. B, 104, p. 4745-4753, 2000

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

Ph. Ungerer, C. Beauvais, J. Delhommelle, A. Boutin, B. Rousseau, A.H. Fuchs

J. Chem. Phys., 112, p. 5499-5510, 2000

Etablissement de potentiels d'interaction pour la simulation moleculaire. Application a la prediction des equilibres liquide-vapeur de melanges binaires alcane-molecule multipolaire

J. Delhommelle

PhD Thesis, 2000

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

J. Delhommelle, G. Granucci, V. Brenner, P. Millie, A. Boutin, A.H. Fuchs

Mol. Phys., 97, p. 1117-1128, 1999

Molecular simulation of vapour-liquid coexistence curves for hydrogen sulfide-alkane and carbon dioxide-alkane mixtures

J. Delhommelle, A. Boutin, A.H. Fuchs

Molec. Simulat., 22, p. 351-368, 1999

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

J. Delhommelle, A. Boutin, B. Travitian, A.D. Mackie, A.H. Fuchs

Mol. Phys., 96, p. 1517-1524, 1999

Monte Carlo simulations of squalane in the Gibbs ensemble

B. Neubauer, J. Delhommelle, A. Boutin, B. Travitian, A.H. Fuchs

Fluid Phase. Equilibr., 155, p. 167-176, 1999