The orientational structure of a model patchy particle fluid: simulations, integral equations, density functional theory and machine learning

Authors: Simon, Alessandro, Belloni, Luc, Borgis, Daniel, Oettel, Martin

Subject Terms: Condensed Matter - Soft Condensed Matter, Condensed Matter - Statistical Mechanics

Access URL: http://arxiv.org/abs/2411.06973

Molecular integral equations theory in the near critical region of CO2

Authors: Mohamed, Mohamed Houssein, Belloni, Luc, Borgis, Daniel, Ingrosso, Francesca, Carof, Antoine

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2310.14667

Grand-canonical molecular dynamics simulations powered by a hybrid 4D nonequilibrium MD/MC method: Implementation in LAMMPS and applications to electrolyte solutions

Authors: Kim, Jeongmi, Belloni, Luc, Rotenberg, Benjamin

Subject Terms: Physics - Chemical Physics, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2307.11447

Dielectric response of confined water films: Insights from classical DFT

Authors: Borgis, Daniel, Laage, Damien, Belloni, Luc, Jeanmairet, Guillaume

Subject Terms: Condensed Matter - Statistical Mechanics, Physics - Chemical Physics, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2302.03304

Molecular integral equations theory in the near critical region of CO2

Authors: Houssein Mohamed, Mohamed ^a, Belloni, Luc ^b, Borgis, Daniel ^c, Ingrosso, Francesca ^a, Carof, Antoine ^{a, ⁎}

Source: In Journal of Molecular Liquids 15 January 2025 418

The orientational structure of a model patchy particle fluid: Simulations, integral equations, density functional theory, and machine learning.

Authors: Simon, Alessandro¹ (AUTHOR) alessandro-rodolfo.simon@uni-tuebingen.de, Belloni, Luc² (AUTHOR), Borgis, Daniel^3,4 (AUTHOR), Oettel, Martin¹ (AUTHOR) martin.oettel@uni-tuebingen.de

Source: Journal of Chemical Physics. 1/21/2025, Vol. 162 Issue 3, p1-15. 15p.

Subject Terms: *DENSITY functionals, *DENSITY functional theory, *INTEGRAL equations, *MACHINE learning, *STATISTICAL correlation

Diameter and chirality of natural and synthetic imogolite

Authors: Picot, Pierre, Gobeaux, Frédéric, Charpentier, Thibault, Belloni, Luc, Takahara, Atsushi, Wada, Shin-Ichiro, Thill, Antoine

Source: In Applied Clay Science 15 September 2024 258

Predicting hydration free energies of the FreeSolv database of druglike molecules with molecular density functional theory

Authors: Luukkonen, Sohvi, Belloni, Luc, Borgis, Daniel, Levesque, Maximilien

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2006.14327

Dielectric response of confined water films from a classical density functional theory perspectiveElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d3sc01267k

Authors: Borgis, Daniel, Laage, Damien, Belloni, Luc, Jeanmairet, Guillaume

Source: Chemical science. 14(40):11141-11150

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100196364159.0x000001&indx=1&recIds=ETOCvdc_100196364159.0x000001

High-throughput free energies and water maps for drug discovery by molecular density functional theory

Authors: Luukkonen, Sohvi, Belloni, Luc, Borgis, Daniel, Levesque, Maximilien

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/1806.03118

Screened Coulombic Orientational Correlations in Dilute Aqueous Electrolytes

Authors: Belloni, Luc, Borgis, Daniel, Levesque, Maximilien

Source: The Journal of Physical Chemistry Letters, March 2018

Subject Terms: Physics - Chemical Physics, Condensed Matter - Statistical Mechanics

Access URL: http://arxiv.org/abs/1803.10566

Bridge functional for the molecular density functional theory with consistent pressure and surface tension and its importance for solvation in water

Authors: Gageat, Cédric, Belloni, Luc, Borgis, Daniel, Levesque, Maximilien

Subject Terms: Physics - Chemical Physics, Condensed Matter - Materials Science, Condensed Matter - Soft Condensed Matter, Condensed Matter - Statistical Mechanics, Physics - Computational Physics

Access URL: http://arxiv.org/abs/1709.10139

Efficient molecular density functional theory using generalized spherical harmonics expansions

Authors: Ding, Lu, Levesque, Maximilien, Borgis, Daniel, Belloni, Luc

Source: The Journal of Chemical Physics 147, 094107 (2017)

Subject Terms: Physics - Chemical Physics, Condensed Matter - Statistical Mechanics, Physics - Computational Physics

Access URL: http://arxiv.org/abs/1707.01385

Grand-canonical molecular dynamics simulations powered by a hybrid 4D nonequilibrium MD/MC method: Implementation in LAMMPS and applications to electrolyte solutions.

Authors: Kim, Jeongmin, Belloni, Luc, Rotenberg, Benjamin

Source: Journal of Chemical Physics; 10/14/2023, Vol. 159 Issue 14, p1-14, 14p

Subject Terms: ELECTROLYTE solutions, MOLECULAR dynamics, HYBRID power, IONIC solutions, HYBRID computer simulation, ELECTROSTATIC interaction

Predicting Hydration Free Energies of the FreeSolv Database of Drug-like Molecules with Molecular Density Functional Theory

Authors: Luukkonen, Sohvi, Belloni, Luc, Borgis, Daniel, Levesque, Maximilien

Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 60(7):3558-3565

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632689462&indx=1&recIds=ETOCRN632689462

Interactions between Charged Colloids in Semi-Dilute Polyelectrolyte

Authors: Belloni, Luc, Ferreira, Paula G.

Source: Philosophical Transactions: Mathematical, Physical and Engineering Sciences, 2001 May . 359(1782), 867-877.

Access URL: https://www.jstor.org/stable/3066540

Accurate prediction of hydration free energies and solvation structures using molecular density functional theory with a simple bridge functional

Authors: Borgis, Daniel, Luukkonen, Sohvi, Belloni, Luc, Jeanmairet, Guillaume

Source: Journal of chemical physics. 155(2)

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100135262469.0x000001&indx=1&recIds=ETOCvdc_100135262469.0x000001

Hydration free energies and solvation structures with molecular density functional theory in the hypernetted chain approximation

Authors: Luukkonen, Sohvi, Levesque, Maximilien, Belloni, Luc, Borgis, Daniel

Source: Journal of chemical physics. 152(6)

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100098059982.0x000001&indx=1&recIds=ETOCvdc_100098059982.0x000001

Non-equilibrium hybrid insertion/extraction through the 4th dimension in grand-canonical simulation.

Authors: Belloni, Luc¹ (AUTHOR) luc.belloni@cea.fr

Source: Journal of Chemical Physics. 7/14/2019, Vol. 151 Issue 2, pN.PAG-N.PAG. 6p. 1 Color Photograph, 3 Graphs.

Subject Terms: *ISOBARIC processes, *CHEMICAL potential, *NON-equilibrium reactions, *MAGNITUDE (Mathematics), *MOLECULAR dynamics, *SOLVATION, *DIMENSIONS

Efficient full Newton–Raphson technique for the solution of molecular integral equations – example of the SPC/E water-like system

Authors: Belloni, Luc, Chikina, Ioulia

Source: Molecular physics. 112(9-10):1246-1256

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100037938570.0x000001&indx=1&recIds=ETOCvdc_100037938570.0x000001