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Jerome Delhommelle
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Journal Articles

Accelerated convergence via adiabatic sampling for adsorption and desorption processes

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Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 104104 (2024)
https://doi.org/10.1063/5.0223486
Published: September 2024
View article titled, Accelerated convergence via adiabatic sampling for adsorption and desorption processes
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Journal Articles

Designing, synthesizing, and modeling active fluids

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Ilham Essafri, Bappa Ghosh, Caroline Desgranges, Jerome Delhommelle
Journal: Physics of Fluids
Physics of Fluids 34, 071301 (2022)
https://doi.org/10.1063/5.0096955
Published: July 2022
View article titled, Designing, synthesizing, and modeling active fluids
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Journal Articles

Entropy determination for mixtures in the adiabatic grand-isobaric ensemble

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Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 084113 (2022)
https://doi.org/10.1063/5.0083458
Published: February 2022
View article titled, Entropy determination for mixtures in the adiabatic grand-isobaric ensemble
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Journal Articles

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

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Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 224113 (2020)
https://doi.org/10.1063/5.0025954
Published: December 2020
View article titled, Entropy production in model colloidal suspensions under shear via the fluctuation theorem
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Journal Articles

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

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Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 094114 (2020)
https://doi.org/10.1063/5.0021488
Published: September 2020
View article titled, The central role of entropy in adiabatic ensembles and its application to phase transitions in the grand-isobaric adiabatic ensemble
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Journal Articles

Unraveling liquid polymorphism in silicon driven out-of-equilibrium

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Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 054502 (2020)
https://doi.org/10.1063/5.0015417
Published: August 2020
View article titled, Unraveling liquid polymorphism in silicon driven out-of-equilibrium
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Journal Articles

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

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Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 111101 (2018)
https://doi.org/10.1063/1.5052376
Published: September 2018
View article titled, Communication: Existence and control of liquid polymorphism in methanol under shear
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Journal Articles

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

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Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 044118 (2018)
https://doi.org/10.1063/1.5037098
Published: July 2018
View article titled, A new approach for the prediction of partition functions using machine learning techniques
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Journal Articles

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

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Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 072307 (2018)
https://doi.org/10.1063/1.5023810
Published: May 2018
View article titled, Prediction of the phase equilibria for island-type asphaltenes via HMC-WL simulations
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Journal Articles

Modeling antigen-antibody nanoparticle bioconjugates and their polymorphs

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Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 124507 (2018)
https://doi.org/10.1063/1.5018855
Published: March 2018
View article titled, Modeling antigen-antibody nanoparticle bioconjugates and their polymorphs
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Journal Articles

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

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Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 184104 (2017)
https://doi.org/10.1063/1.4982943
Published: May 2017
View article titled, Free energy calculations along entropic pathways. III. Nucleation of capillary bridges and bubbles
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Journal Articles

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

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Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 234505 (2016)
https://doi.org/10.1063/1.4972011
Published: December 2016
View article titled, Free energy calculations along entropic pathways. II. Droplet nucleation in binary mixtures
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Journal Articles

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

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Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 204112 (2016)
https://doi.org/10.1063/1.4968231
Published: November 2016
View article titled, Free energy calculations along entropic pathways. I. Homogeneous vapor-liquid nucleation for atomic and molecular systems
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Journal Articles

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

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Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 184504 (2016)
https://doi.org/10.1063/1.4967336
Published: November 2016
View article titled, 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
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Journal Articles

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

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Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 144, 124510 (2016)
https://doi.org/10.1063/1.4944619
Published: March 2016
View article titled, 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
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Journal Articles

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

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Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 104109 (2014)
https://doi.org/10.1063/1.4867498
Published: March 2014
View article titled, Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. III. Impact of combining rules on mixtures properties
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Journal Articles

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

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Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 136, 184107 (2012)
https://doi.org/10.1063/1.4712023
Published: May 2012
View article titled, 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
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Journal Articles

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

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Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 136, 184108 (2012)
https://doi.org/10.1063/1.4712025
Published: May 2012
View article titled, Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. II. Adsorption of atomic and molecular fluids in a porous material
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Journal Articles

Nucleation and growth of C 60 nanoparticles from the supersaturated vapor and from the undercooled liquid: A molecular simulation study

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Kenneth Ndumbe Ngale, Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 131, 244515 (2009)
https://doi.org/10.1063/1.3283901
Published: December 2009
View article titled, Nucleation and growth of C 60 nanoparticles from the supersaturated vapor and from the undercooled liquid: A molecular simulation study
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Journal Articles

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

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Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 130, 244109 (2009)
https://doi.org/10.1063/1.3158605
Published: June 2009
View article titled, Phase equilibria of molecular fluids via hybrid Monte Carlo Wang–Landau simulations: Applications to benzene and n -alkanes
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