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A.R.V. Koenig, C. Desgranges & J. Delhommelle. (2014) Adsorption of hydrogen in covalent organic frameworks using expanded Wang–Landau simulations. Molecular Simulation 40:1-3, pages 71-79.
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Haiyi Sun, Donatas Surblys, Hiroki Matsubara & Taku Ohara. (2023) Molecular dynamics study on the role of hydrogen bonds and interfacial heat transfer between diverse silica surfaces and organic liquids. International Journal of Heat and Mass Transfer 208, pages 124091.
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Ke Li, Dong Wang, Kaibo Hu, Changming Liu, Zhi Wang, Guobiao Li, Xuanyi Chen & Guoyu Qian. (2023) Recycling of solar cells from photovoltaic modules via an environmentally friendly and controllable swelling process by using dibasic ester. Clean Technologies and Environmental Policy.
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Caroline Desgranges & Jerome Delhommelle. (2021) Entropy scaling close to criticality: From simple to metallic systems. Physical Review E 103:5.
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Caroline Desgranges & Jerome Delhommelle. (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. Molecular Systems Design & Engineering 6:1, pages 52-65.
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Caroline Desgranges & Jerome Delhommelle. (2020) The central role of entropy in adiabatic ensembles and its application to phase transitions in the grand-isobaric adiabatic ensemble. The Journal of Chemical Physics 153:9.
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Steven D. Groven, C. Desgranges & J. Delhommelle. (2019) Prediction of the boiling and critical points of polycyclic aromatic hydrocarbons via Wang-Landau simulations and machine learning. Fluid Phase Equilibria 484, pages 225-231.
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Caroline Desgranges & Jerome Delhommelle. (2018) Prediction of the phase equilibria for island-type asphaltenes via HMC-WL simulations. The Journal of Chemical Physics 149:7.
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Jing-Tian Li, Bo-Yuan Ning, Le-Cheng Gong, Jun Zhuang & Xi-Jing Ning. (2017) Rapidly calculating the partition function of macroscopic systems. Chinese Physics B 26:3, pages 030501.
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Caroline Desgranges, Landon Huber & Jerome Delhommelle. (2016) Impact of Friedel oscillations on vapor-liquid equilibria and supercritical properties in two and three dimensions. Physical Review E 94:1.
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Caroline Desgranges, Leanna Widhalm & Jerome Delhommelle. (2016) Scaling Laws and Critical Properties for fcc and hcp Metals. The Journal of Physical Chemistry B 120:23, pages 5255-5261.
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Caroline Desgranges & Jerome Delhommelle. (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. The Journal of Chemical Physics 144:12.
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Caroline Desgranges & Jerome Delhommelle. (2015) Many-Body Effects on the Thermodynamics of Fluids, Mixtures, and Nanoconfined Fluids. Journal of Chemical Theory and Computation 11:11, pages 5401-5414.
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A.N. Owen, C. Desgranges & J. Delhommelle. (2015) A new force field for H2S and its binary and ternary mixtures with CO2 and CH4. Fluid Phase Equilibria 402, pages 69-77.
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Caroline Desgranges & Jerome Delhommelle. (2014) Thermodynamics of Phase Coexistence and Metal–Nonmetal Transition in Mercury: Assessment of Effective Potentials via Expanded Wang–Landau Simulations. The Journal of Physical Chemistry B 118:11, pages 3175-3182.
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Caroline Desgranges & Jerome Delhommelle. (2014) Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. III. Impact of combining rules on mixtures properties. The Journal of Chemical Physics 140:10.
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Katie A Maerzke, Lili Gai, Peter T Cummings & Clare McCabe. (2014) Simulating Phase Equilibria using Wang-Landau-Transition Matrix Monte Carlo. Journal of Physics: Conference Series 487, pages 012002.
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A. Sai Venkata Ramana. (2014) Molecular dynamics simulation of liquid–vapor phase diagrams of metals modeled using modified empirical pair potentials. Fluid Phase Equilibria 361, pages 181-187.
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Kaustubh S. Rane, Sabharish Murali & Jeffrey R. Errington. (2013) Monte Carlo Simulation Methods for Computing Liquid–Vapor Saturation Properties of Model Systems. Journal of Chemical Theory and Computation 9:6, pages 2552-2566.
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