يعرض 1 - 20 نتائج من 444 نتيجة بحث عن '"Borgis, Daniel"', وقت الاستعلام: 1.15s تنقيح النتائج
  1. 1
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    The orientational structure of a model patchy particle fluid: simulations, integral equations, density functional theory and machine learning

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

    مصطلحات موضوعية: Condensed Matter - Soft Condensed Matter, Condensed Matter - Statistical Mechanics

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

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  2. 2
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    Molecular integral equations theory in the near critical region of CO2

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

    مصطلحات موضوعية: Physics - Chemical Physics

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

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  3. 3
    Academic Journal
    Molecular integral equations theory in the near critical region of CO2

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

    المساهمون: Laboratoire de Physique et Chimie Théoriques (LPCT), Institut de Chimie - CNRS Chimie (INC-CNRS)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Interdisciplinaire sur l'Organisation Nanométrique et Supramoléculaire (LIONS), Nanosciences et Innovation pour les Matériaux, la Biomédecine et l'Energie (ex SIS2M) (NIMBE UMR 3685), Institut Rayonnement Matière de Saclay (DRF) (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut Rayonnement Matière de Saclay (DRF) (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640) (PASTEUR), Département de Chimie - ENS-PSL, École normale supérieure - Paris (ENS-PSL), Université Paris Sciences et Lettres (PSL)-Université Paris Sciences et Lettres (PSL)-École normale supérieure - Paris (ENS-PSL), Université Paris Sciences et Lettres (PSL)-Université Paris Sciences et Lettres (PSL)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Maison de la Simulation (MDLS), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut National de Recherche en Informatique et en Automatique (Inria)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), grant 2022-AD010813681 on the supercomputer Joliot Curie's ROME partition, EXPLOR centre hosted by the University de Lorraine (project 2019CPMXX1332), ANR-19-CE29-0020,BRIDGE,Fonctionnelle Bridge en DFT Moléculaire(2019)

    المصدر: ISSN: 0167-7322 ; Journal of Molecular Liquids ; https://hal.science/hal-04850087 ; Journal of Molecular Liquids, 2025, 418, pp.126623. ⟨10.1016/j.molliq.2024.126623⟩.

    مصطلحات موضوعية: Classical DFT, Supercritical CO2, Solvation properties, Liquid-state theory, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [PHYS.COND.CM-SM]Physics [physics]/Condensed Matter [cond-mat]/Statistical Mechanics [cond-mat.stat-mech]

    Relation: info:eu-repo/semantics/altIdentifier/arxiv/2310.14667v4; ARXIV: 2310.14667v4

    الاتاحة: https://hal.science/hal-04850087
    https://doi.org/10.1016/j.molliq.2024.126623

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  4. 4
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    Dielectric response of confined water films: Insights from classical DFT

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

    مصطلحات موضوعية: Condensed Matter - Statistical Mechanics, Physics - Chemical Physics, Physics - Computational Physics

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

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  5. 5
    Academic Journal
    The orientational structure of a model patchy particle fluid: Simulations, integral equations, density functional theory, and machine learning.

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

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

    مصطلحات موضوعية: DENSITY functionals, DENSITY functional theory, INTEGRAL equations, MACHINE learning, STATISTICAL correlation


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  6. 6
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    Tackling solvent effect by coupling electronic and molecular Density Functional Theory

    المؤلفون: Jeanmairet, Guillaume, Levesque, Maximilien, Borgis, Daniel

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/2007.06254

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  7. 7
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    Predicting hydration free energies of the FreeSolv database of druglike molecules with molecular density functional theory

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

    مصطلحات موضوعية: Physics - Chemical Physics

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

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  8. 8
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    Study of a water-graphene capacitor with molecular density functional theory

    المؤلفون: Jeanmairet, Guillaume, Rotenberg, Benjamin, Borgis, Daniel, Salanne, Mathieu

    المصدر: J. Chem. Phys. 151, 124111 (2019)

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/1906.05788

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  9. 9
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    Computing three-dimensional densities from force densities improves statistical efficiency

    المؤلفون: Coles, Samuel W., Borgis, Daniel, Vuilleumier, Rodolphe, Rotenberg, Benjamin

    المصدر: J. Chem. Phys. 151 (2019) 064124

    مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Statistical Mechanics

    URL الوصول: http://arxiv.org/abs/1905.11696

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  10. 10
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    A Molecular Density Functional Theory Approach to Electron Transfer Reactions

    المؤلفون: Jeanmairet, Guillaume, Rotenberg, Benjamin, Levesque, Maximilien, Borgis, Daniel, Salanne, Mathieu

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/1810.02168

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  11. 11
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    High-throughput free energies and water maps for drug discovery by molecular density functional theory

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

    مصطلحات موضوعية: Physics - Chemical Physics

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

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  12. 12
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    Screened Coulombic Orientational Correlations in Dilute Aqueous Electrolytes

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

    المصدر: The Journal of Physical Chemistry Letters, March 2018

    مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Statistical Mechanics

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

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  13. 13
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    Bridge functional for the molecular density functional theory with consistent pressure and surface tension and its importance for solvation in water

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

    مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Materials Science, Condensed Matter - Soft Condensed Matter, Condensed Matter - Statistical Mechanics, Physics - Computational Physics

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

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  14. 14
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    Efficient molecular density functional theory using generalized spherical harmonics expansions

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

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

    مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Statistical Mechanics, Physics - Computational Physics

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

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  15. 15
    Academic Journal
    Exact direct correlations in the near critical region of CO2

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

    مصطلحات موضوعية: Physics - Chemical Physics

    Relation: http://arxiv.org/abs/2310.14667

    الاتاحة: http://arxiv.org/abs/2310.14667

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  16. 16
    Academic Journal
    Dielectric response of confined water films from a classical density functional theory perspective

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

    المساهمون: Agence Nationale de la Recherche

    المصدر: Chemical Science ; volume 14, issue 40, page 11141-11150 ; ISSN 2041-6520 2041-6539

    الاتاحة: http://dx.doi.org/10.1039/d3sc01267k
    http://pubs.rsc.org/en/content/articlepdf/2023/SC/D3SC01267K

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  17. 17
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    Molecular density functional theory of water including density-polarization coupling

    المؤلفون: Jeanmairet, Guillaume, Levy, Nicolas, Levesque, Maximilien, Borgis, Daniel

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/1601.06535

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  18. 18
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    Solvation free-energy pressure corrections in the Three Dimensional Reference Interaction Site Model

    المؤلفون: Sergiievskyi, Volodymyr, Jeanmairet, Guillaume, Levesque, Maximilien, Borgis, Daniel

    مصطلحات موضوعية: Condensed Matter - Statistical Mechanics, Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/1511.04475

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  19. 19
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    Pressure Correction in Classical Density Functional Theory: Hyper Netted Chain and Hard Sphere Bridge Functionals

    المؤلفون: Sergiievskyi, Volodymyr, Jeanmairet, Guillaume, Levesque, Maximilien, Borgis, Daniel

    مصطلحات موضوعية: Condensed Matter - Soft Condensed Matter

    URL الوصول: http://arxiv.org/abs/1509.01409

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  20. 20
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    Classical density functional theory to tackle solvation in molecular liquids

    المؤلفون: Jeanmairet, Guillaume, Levesque, Maximilien, Sergiievskyi, Volodymyr, Borgis, Daniel

    مصطلحات موضوعية: Physics - Chemical Physics

    URL الوصول: http://arxiv.org/abs/1504.00796

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