Publications by authors named "Caroline Desgranges"

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Mapping Local Dissipation and Entropy Production in Complex and Active Fluids.
Caroline Desgranges, Jerome Delhommelle

J Phys Chem Lett· November 2025

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Mini Review: Synergizing Driven Quantum Dynamics, AI, and Quantum Computing for Next-Gen Materials Science.
Opeyemi S Akanbi, Jack P Shannon, Jerome Delhommelle, Caroline Desgranges

J Phys Chem Lett· November 2025

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Deciphering the complexities of crystalline state(s) with molecular simulations.
Caroline Desgranges, Jerome Delhommelle

Commun Chem· September 2025

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Accelerated convergence via adiabatic sampling for adsorption and desorption processes.
Caroline Desgranges, Jerome Delhommelle

J Chem Phys· September 2024

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Microswimmers under the spotlight: interplay between agents with different levels of activity.
Caroline Desgranges, Melissa Ferrari, Paul M Chaikin, Stefano Sacanna, Mark E Tuckerman

Soft Matter· October 2023

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Entropy determination for mixtures in the adiabatic grand-isobaric ensemble.
Caroline Desgranges, Jerome Delhommelle

J Chem Phys· February 2022

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Machine-Learned Free Energy Surfaces for Capillary Condensation and Evaporation in Mesopores.
Caroline Desgranges, Jerome Delhommelle

Entropy (Basel)· January 2022

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Entropy scaling close to criticality: From simple to metallic systems.
Caroline Desgranges, Jerome Delhommelle

Phys Rev E· May 2021

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Entropy in Molecular Fluids: Interplay between Interaction Complexity and Criticality.
Caroline Desgranges, Jerome Delhommelle

J Phys Chem B· December 2020

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Entropy production in model colloidal suspensions under shear via the fluctuation theorem.
Caroline Desgranges, Jerome Delhommelle

J Chem Phys· December 2020

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

J Chem Phys· September 2020

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Unraveling liquid polymorphism in silicon driven out-of-equilibrium.
Caroline Desgranges, Jerome Delhommelle

J Chem Phys· August 2020

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Nucleation of Capillary Bridges and Bubbles in Nanoconfined CO.
Caroline Desgranges, Jerome Delhommelle

Langmuir· November 2019

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Can Ordered Precursors Promote the Nucleation of Solid Solutions?
Caroline Desgranges, Jerome Delhommelle

Phys Rev Lett· November 2019

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Communication: Existence and control of liquid polymorphism in methanol under shear.
Caroline Desgranges, Jerome Delhommelle

J Chem Phys· September 2018

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Prediction of the phase equilibria for island-type asphaltenes via HMC-WL simulations.
Caroline Desgranges, Jerome Delhommelle

J Chem Phys· August 2018

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Non-monotonic variations of the nucleation free energy in a glass-forming ultra-soft particles fluid.
Caroline Desgranges, Jerome Delhommelle

Soft Matter· July 2018

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A new approach for the prediction of partition functions using machine learning techniques.
Caroline Desgranges, Jerome Delhommelle

J Chem Phys· July 2018

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Unusual Crystallization Behavior Close to the Glass Transition.
Caroline Desgranges, Jerome Delhommelle

Phys Rev Lett· March 2018

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Modeling antigen-antibody nanoparticle bioconjugates and their polymorphs.
Caroline Desgranges, Jerome Delhommelle

J Chem Phys· March 2018

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Free Energy of Nucleation and Interplay between Size and Composition in CuNi Systems.
Solene Bechelli, B Gonzalez, Vincent Piquet, Ilham Essafri, Caroline Desgranges

J Phys Chem B· September 2017

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Free energy calculations along entropic pathways. II. Droplet nucleation in binary mixtures.
Caroline Desgranges, Jerome Delhommelle

J Chem Phys· December 2016

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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.
Caroline Desgranges, Jerome Delhommelle

J Chem Phys· November 2016

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Free energy calculations along entropic pathways. I. Homogeneous vapor-liquid nucleation for atomic and molecular systems.
Caroline Desgranges, Jerome Delhommelle

J Chem Phys· November 2016

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Impact of Friedel oscillations on vapor-liquid equilibria and supercritical properties in two and three dimensions.
Caroline Desgranges, Landon Huber, Jerome Delhommelle

Phys Rev E· July 2016

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