List of works - Caroline Desgranges

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

scientific article published on 01 July 2018

Can Ordered Precursors Promote the Nucleation of Solid Solutions?

scientific article published on 01 November 2019

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

scientific article published on 22 November 2016

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

scientific article published on 01 September 2018

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

article

Entropy in Molecular Fluids: Interplay between Interaction Complexity and Criticality

scientific article published on 02 December 2020

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

scientific article published on 01 December 2020

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 ⬇️

scientific article published on May 14, 2012

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

scientific article published on 01 May 2012

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

scientific article published in March 2014

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.

scientific article published on March 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

scientific article published on 01 November 2016

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

scientific article published on 16 August 2017

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

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

scientific article

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

scientific article published on 14 July 2016

Insights into the molecular mechanism underlying polymorph selection

scientific article published in November 2006

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

scientific article published on 07 October 2015

Modeling antigen-antibody nanoparticle bioconjugates and their polymorphs

scientific article published in March 2018

Molecular insight into the pathway to crystallization of aluminum.

scientific article published on 16 May 2007

Molecular mechanism for the cross-nucleation between polymorphs

scientific article published in August 2006

Molecular simulation of cross-nucleation between polymorphs

scientific article published on 23 January 2007

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

scientific article published in October 2007

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

scientific article published on 19 February 2008

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

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

scientific article published on 01 December 2009

Nucleation of Capillary Bridges and Bubbles in Nanoconfined CO2

scientific article published on 14 November 2019

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

scientific article published on 5 October 2007

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

scientific article published on 01 August 2018

Role of Liquid Polymorphism during the Crystallization of Silicon ⬇️

scientific article published on February 15, 2011

Scaling Laws and Critical Properties for fcc and hcp Metals

scientific article published on 07 June 2016

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

scientific article published in February 2008

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

scientific article published on 01 September 2020

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

scientific article published on 7 March 2014

Universal scaling law for energy and pressure in a shearing fluid

scientific article published on 14 May 2009

Unraveling liquid polymorphism in silicon driven out-of-equilibrium

scientific article published on 01 August 2020

Unraveling the Coupling between Demixing and Crystallization in Mixtures

scientific article published on 28 February 2014

Unusual Crystallization Behavior Close to the Glass Transition