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	Pour les 45 documents Envoyer sur ORCID RSS ATOM Exporter BibTeX XML-TEI CSV RTF EndNote PDF HTML Export avancé	Page : Page précédente 1 2 Page suivante	triés par Pertinence Auteur A→Z Auteur Z→A Titre A→Z Titre Z→A Date de publication croissante Date de publication décroissante Date de dépôt croissante Date de dépôt décroissante

		Coarse grained models of solvent and proteins D. Borgis M2CELL-From Macromolecules to Cells, Dec 2005, Abbaye de Fontevraud, France Communication dans un congrès hal-00159559v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Density functional theory of solvation and its relation to implicit solvent models. D. Borgis , R. Ramirez Journal of Physical Chemistry B, 2005, 109, pp.6754-6763 Article dans une revue hal-00157409v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Dielectric response of confined water films from a classical density functional theory perspective D. Borgis , Damien Laage , Luc Belloni , Guillaume Jeanmairet Chemical Science, 2023, 2023 (14), pp.11141-11150. ⟨10.1039/D3SC01267K⟩ Article dans une revue hal-04241385v2	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Particle-based implicit solvent model for biosimulations : Application to proteins and nucleic acids hydration. N. Basdevant , T. Ha-Duong , D. Borgis Journal of Chemical Theory and Computation, 2006, pp.1646-1656 Article dans une revue hal-00158057v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Dynamique moléculaire: explorer un ensemble thermodynamique avec des trajectoires D. Borgis Ecole thématique du CNRS: "Modélisation en Chimie : Techniques de dynamique moléculaire en phase condensée", Jun 2005, Paris, France Communication dans un congrès hal-00159624v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Bridge functional for the molecular density functional theory with consistent pressure and surface tension and its importance for solvation in water Cédric Gageat , Luc Belloni , Daniel Borgis , Maximilien Levesque 2017 Pré-publication, Document de travail cea-01612950v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 Journal of Physical Chemistry Letters, 2014, 5 (11), ⟨10.1021/jz500428s⟩ Article dans une revue hal-01308791v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Molecular density functional theory of water describing hydrophobicity at short and long length scales Guillaume Jeanmairet , Maximilien Levesque , Daniel Borgis Journal of Chemical Physics, 2013, 139 (15), ⟨10.1063/1.4824737⟩ Article dans une revue hal-01308799v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Solvation of complex surfaces via molecular density functional theory Maximilien Levesque , Virginie Marry , Benjamin Rotenberg , Guillaume Jeanmairet , Rodolphe Vuilleumier , et al. Journal of Chemical Physics, 2012, 137 (22), ⟨10.1063/1.4769729⟩ Article dans une revue hal-01308817v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Computation of pair distribution functions and three- dimensional densities with a reduced variance principle Daniel Borgis , Roland Assaraf , Benjamin Rotenberg , Rodolphe Vuilleumier Molecular Physics, 2013, 111, pp.3486 Article dans une revue hal-01078958v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Introduction to Classical Density Functional Theory by a Computational Experiment Guillaume Jeanmairet , Nicolas Lévy , Maximilien Levesque , Daniel Borgis Journal of Chemical Education, 2014, 91 (12), ⟨10.1021/ed500049m⟩ Article dans une revue hal-01308784v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Molecular density functional theory of water including density–polarization coupling Guillaume Jeanmairet , Nicolas Lévy , Maximilien Levesque , Daniel Borgis Journal of Physics: Condensed Matter, 2016, 28 (24), ⟨10.1088/0953-8984/28/24/244005⟩ Article dans une revue hal-01308758v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Screened Coulombic Orientational Correlations in Dilute Aqueous Electrolytes Luc Belloni , Daniel Borgis , Maximilien Levesque Journal of Physical Chemistry Letters, 2018, 9 (8), pp.1985 - 1989. ⟨10.1021/acs.jpclett.8b00606⟩ Article dans une revue cea-01779405v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		A dielectric continuum model of solvation for complex solutes Nicolas Lévy , D. Borgis , M. Marchi Computer Physics Communications, 2005, 169 (1-3), pp.69-74. ⟨10.1016/j.cpc.2005.03.018⟩ Article dans une revue istex hal-00157407v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Quantized time correlation function approach to nonadiabatic decay rates in condensed phase D. Borgis International Conference on Transient Chemical Structures in Dense, Mar 2005, Media, Paris, France Communication dans un congrès hal-00159605v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Coarse-Graining the Accessible Surface and the lectrostatics of Proteins for Protein Interactions. Francesco Pizzitutti , Massimo Marchi , Daniel Borgis J Chem Theory and Comp, 2007, pp.1867-1876 Article dans une revue hal-00264539v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		High-throughput free energies and water maps for drug discovery through molecular density functional theory Sohvi Luukkonen , Luc Belloni , Daniel Borgis , Maximilien Levesque 6ème workshop AMMIB, May 2018, Evry, France Communication dans un congrès cea-02340016v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Extracting effective normal modes from equilibrium dynamics at finite temperature. M. Martinez , M.-P. Gaigeot , D. Borgis , R. Vuilleumier Journal of Chemical Physics, 2006, 125, pp.144106 Article dans une revue hal-00157618v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Modeling Protein–Protein Recognition in Solution Using the Coarse-Grained Force Field SCORPION Nathalie Basdevant , Daniel Borgis , Tap Ha-Duong Journal of Chemical Theory and Computation, 2013, 9 (1), pp.803-813. ⟨10.1021/CT300943W⟩ Article dans une revue hal-02112584v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Accurate evaluation of the angular-dependent direct correlation function of water Shuangliang Zhao , Honglai Liu , Rosa Ramirez , Daniel Borgis Journal of Chemical Physics, 2013, 139 (3), pp.034503. ⟨10.1063/1.4813400⟩ Article dans une revue hal-02112577v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		A molecular density functional theory approach to electron transfer reactions Guillaume Jeanmairet , Benjamin Rotenberg , Maximilien Levesque , Daniel Borgis , Mathieu Salanne Chemical Science, 2019, 10 (7), pp.2130-2143. ⟨10.1039/c8sc04512g⟩ Article dans une revue hal-02055678v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Infrared spectroscopy of N-Methyl-Acetamide revisited by ab initio molecular dynamics simulations M.-P. Gaigeot , R. Vuilleumier , M. Sprik , D. Borgis Journal of Chemical Theory and Computation, 2005, 1, pp.772-789. ⟨10.1021/ct050029z⟩ Article dans une revue hal-00157370v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 Journal of Chemical Information and Modeling, 2020, 60 (7), pp.3558-3565. ⟨10.1021/acs.jcim.0c00526⟩ Article dans une revue cea-02909000v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Generating approximate Wigner distributions using Gaussian phase packets propagation in imaginary time. D. Borgis , M.-P. Gaigeot , C. Marinica Chemical Physics Letters, 2006, 423, pp.390-394 Article dans une revue hal-00157668v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Solvation free-energy pressure corrections in the three dimensional reference interaction site model Volodymyr Sergiievskyi , Guillaume Jeanmairet , Maximilien Levesque , Daniel Borgis Journal of Chemical Physics, 2015, 143 (18), pp.184116. ⟨10.1063/1.4935065⟩ Article dans une revue hal-01308776v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Simple Parameter-Free Bridge Functionals for Molecular Density Functional Theory. Application to Hydrophobic Solvation Daniel Borgis , Sohvi Luukkonen , Luc Belloni , Guillaume Jeanmairet Journal of Physical Chemistry B, 2020, 124, pp.6885-6893. ⟨10.1021/acs.jpcb.0c04496⟩ Article dans une revue cea-02899078v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Quantized time correlation function approach to nonadiabatic decay rates in condensed phase: Application to solvated electrons in water and in methanol D. Borgis Workshop on Quantum Dynamics of Complex Molecular Systems, May 2005, Paris, France Communication dans un congrès hal-00159539v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory Guillaume Jeanmairet , Maximilien Levesque , Daniel Borgis Journal of Chemical Theory and Computation, 2020, ⟨10.1021/acs.jctc.0c00729⟩ Article dans une revue hal-02989427v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Quantized time correlation function approach to nonadiabatic decay rates in condensed phase: Application to solvated electrons in water and methanol D. Borgis , P.-J. Rossky , L. Turi Journal of Chemical Physics, 2006, 125, pp.064501. ⟨10.1063/1.2221685⟩ Article dans une revue hal-00157791v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Computing three-dimensional densities from force densities improves statistical efficiency Samuel W. Coles , Daniel Borgis , Rodolphe Vuilleumier , Benjamin Rotenberg Journal of Chemical Physics, 2019, 151 (6), pp.064124. ⟨10.1063/1.5111697⟩ Article dans une revue hal-02285093v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More

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Coarse grained models of solvent and proteins

Density functional theory of solvation and its relation to implicit solvent models.

Dielectric response of confined water films from a classical density functional theory perspective

Particle-based implicit solvent model for biosimulations : Application to proteins and nucleic acids hydration.

Dynamique moléculaire: explorer un ensemble thermodynamique avec des trajectoires

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

Fast Computation of Solvation Free Energies with Molecular Density Functional Theory: Thermodynamic-Ensemble Partial Molar Volume Corrections

Molecular density functional theory of water describing hydrophobicity at short and long length scales

Solvation of complex surfaces via molecular density functional theory

Computation of pair distribution functions and three- dimensional densities with a reduced variance principle

Introduction to Classical Density Functional Theory by a Computational Experiment

Molecular density functional theory of water including density–polarization coupling

Screened Coulombic Orientational Correlations in Dilute Aqueous Electrolytes

A dielectric continuum model of solvation for complex solutes

Quantized time correlation function approach to nonadiabatic decay rates in condensed phase

Coarse-Graining the Accessible Surface and the lectrostatics of Proteins for Protein Interactions.

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

Extracting effective normal modes from equilibrium dynamics at finite temperature.

Modeling Protein–Protein Recognition in Solution Using the Coarse-Grained Force Field SCORPION

Accurate evaluation of the angular-dependent direct correlation function of water

A molecular density functional theory approach to electron transfer reactions

Infrared spectroscopy of N-Methyl-Acetamide revisited by ab initio molecular dynamics simulations

Predicting hydration free energies of the freesolv database of drug-like molecules with molecular density functional theory

Generating approximate Wigner distributions using Gaussian phase packets propagation in imaginary time.

Solvation free-energy pressure corrections in the three dimensional reference interaction site model

Simple Parameter-Free Bridge Functionals for Molecular Density Functional Theory. Application to Hydrophobic Solvation

Quantized time correlation function approach to nonadiabatic decay rates in condensed phase: Application to solvated electrons in water and in methanol

Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory

Quantized time correlation function approach to nonadiabatic decay rates in condensed phase: Application to solvated electrons in water and methanol

Computing three-dimensional densities from force densities improves statistical efficiency