Publications by authors named "Daniel Borgis"

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The orientational structure of a model patchy particle fluid: Simulations, integral equations, density functional theory, and machine learning.
Alessandro Simon, Luc Belloni, Daniel Borgis, Martin Oettel

J Chem Phys· January 2025

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Dielectric response of confined water films from a classical density functional theory perspective.
Daniel Borgis, Damien Laage, Luc Belloni, Guillaume Jeanmairet

Chem Sci· October 2023

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Quantifying Fluctuations of Average Solvent Environments for Embedding Calculations.
Cristina E González-Espinoza, Christopher A Rumble, Daniel Borgis, Tomasz A Wesolowski

J Chem Theory Comput· February 2022

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Accurate prediction of hydration free energies and solvation structures using molecular density functional theory with a simple bridge functional.
Daniel Borgis, Sohvi Luukkonen, Luc Belloni, Guillaume Jeanmairet

J Chem Phys· July 2021

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Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory.
Guillaume Jeanmairet, Maximilien Levesque, Daniel Borgis

J Chem Theory Comput· November 2020

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Simple Parameter-Free Bridge Functionals for Molecular Density Functional Theory. Application to Hydrophobic Solvation.
Daniel Borgis, Sohvi Luukkonen, Luc Belloni, Guillaume Jeanmairet

J Phys Chem B· August 2020

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Predicting Hydration Free Energies of the FreeSolv Database of Drug-like Molecules with Molecular Density Functional Theory.
Sohvi Luukkonen, Luc Belloni, Daniel Borgis, Maximilien Levesque

J Chem Inf Model· July 2020

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Hydration free energies and solvation structures with molecular density functional theory in the hypernetted chain approximation.
Sohvi Luukkonen, Maximilien Levesque, Luc Belloni, Daniel Borgis

J Chem Phys· February 2020

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Study of a water-graphene capacitor with molecular density functional theory.
Guillaume Jeanmairet, Benjamin Rotenberg, Daniel Borgis, Mathieu Salanne

J Chem Phys· September 2019

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A molecular density functional theory approach to electron transfer reactions.
Guillaume Jeanmairet, Benjamin Rotenberg, Maximilien Levesque, Daniel Borgis, Mathieu Salanne

Chem Sci· February 2019

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What Does Second-Harmonic Scattering Measure in Diluted Electrolytes?
Daniel Borgis, Luc Belloni, Maximilien Levesque

J Phys Chem Lett· July 2018

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Screened Coulombic Orientational Correlations in Dilute Aqueous Electrolytes.
Luc Belloni, Daniel Borgis, Maximilien Levesque

J Phys Chem Lett· April 2018

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Efficient molecular density functional theory using generalized spherical harmonics expansions.
Lu Ding, Maximilien Levesque, Daniel Borgis, Luc Belloni

J Chem Phys· September 2017

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Electronic Excited State Lifetimes of Anionic Water Clusters: Dependence on Charge Solvation Motif.
Daniel Borgis, Peter J Rossky, László Turi

J Phys Chem Lett· May 2017

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Molecular density functional theory of water including density-polarization coupling.
Guillaume Jeanmairet, Nicolas Levy, Maximilien Levesque, Daniel Borgis

J Phys Condens Matter· June 2016

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Solvation free-energy pressure corrections in the three dimensional reference interaction site model.
Volodymyr Sergiievskyi, Guillaume Jeanmairet, Maximilien Levesque, Daniel Borgis

J Chem Phys· November 2015

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Molecular density functional theory for water with liquid-gas coexistence and correct pressure.
Guillaume Jeanmairet, Maximilien Levesque, Volodymyr Sergiievskyi, Daniel Borgis

J Chem Phys· April 2015

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Fast Computation of Solvation Free Energies with Molecular Density Functional Theory: Thermodynamic-Ensemble Partial Molar Volume Corrections.
Volodymyr P Sergiievskyi, Guillaume Jeanmairet, Maximilien Levesque, Daniel Borgis

J Phys Chem Lett· June 2014

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Molecular density functional theory of water describing hydrophobicity at short and long length scales.
Guillaume Jeanmairet, Maximilien Levesque, Daniel Borgis

J Chem Phys· October 2013

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Computing Wigner distributions and time correlation functions using the quantum thermal bath method: application to proton transfer spectroscopy.
Marie Basire, Daniel Borgis, Rodolphe Vuilleumier

Phys Chem Chem Phys· August 2013

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Accurate evaluation of the angular-dependent direct correlation function of water.
Shuangliang Zhao, Honglai Liu, Rosa Ramirez, Daniel Borgis

J Chem Phys· July 2013

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A multiscale coarse-grained polarizable solvent model for handling long tail bulk electrostatics.
Michel Masella, Daniel Borgis, Philippe Cuniasse

J Comput Chem· May 2013

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Molecular Density Functional Theory of Water.
Guillaume Jeanmairet, Maximilien Levesque, Rodolphe Vuilleumier, Daniel Borgis

J Phys Chem Lett· February 2013

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Modeling Protein-Protein Recognition in Solution Using the Coarse-Grained Force Field SCORPION.
Nathalie Basdevant, Daniel Borgis, Tap Ha-Duong

J Chem Theory Comput· January 2013

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Solvation of complex surfaces via molecular density functional theory.
Maximilien Levesque, Virginie Marry, Benjamin Rotenberg, Guillaume Jeanmairet, Rodolphe Vuilleumier, Daniel Borgis

J Chem Phys· December 2012

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