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	Pour les 31 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

		Determination of the Orientation and Dynamics of Ergosterol in Model Membranes Using Uniform 13C Labeling and Dynamically Averaged 13C Chemical Shift Anisotropies as Experimental Restraints O. Soubias , Franck Jolibois , S. Massou , A. Milon , V. Reat Biophysical Journal, 2005, 89 (2), pp.1120-1131. ⟨10.1529/biophysj.105.059857⟩ Article dans une revue hal-02322793v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Ab initio molecular dynamics simulation of the UV absorption spectrum of β-ionone Christophe Raynaud , Romuald Poteau , Laurent Maron , Franck Jolibois Journal of Molecular Structure: THEOCHEM, 2006, 771 (1-3), pp.43-50. ⟨10.1016/j.theochem.2006.03.038⟩ Article dans une revue istex hal-00171228v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Berry Pseudorotation Mechanism for the Interpretation of the 19F NMR Spectrum in PF5 by Ab Initio Molecular Dynamics Simulations. Christophe Raynaud , Laurent Maron , Jean-Pierre Daudey , Franck Jolibois ChemPhysChem, 2006, 7 (2), pp.407-413. ⟨10.1002/cphc.200500297⟩ Article dans une revue hal-00171227v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Evaluation of Gas-to-Liquid 17 O Chemical Shift of Water: a Test Case for Molecular and Periodic Approaches Jérôme Cuny , Franck Jolibois , I.C. Gerber Journal of Chemical Theory and Computation, 2018, 14 (8), pp.4041-4051. ⟨10.1021/acs.jctc.8b00243⟩ Article dans une revue hal-01868473v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Unveiling the conformational landscape of achiral all- cis tert -butyl β-peptoids Gaetano Angelici , Nicholus Bhattacharjee , Maxime Pypec , Laurent Jouffret , Claude Didierjean , et al. Organic & Biomolecular Chemistry, 2022, 20 (40), pp.7907-7915. ⟨10.1039/D2OB01351G⟩ Article dans une revue hal-03836056v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Nanocatalysts for High Selectivity Enyne Cyclization: Oxidative Surface Reorganization of Gold Sub-2-nm Nanoparticle Networks Houssein Nasrallah , Yuanyuan Min , Emmanuel Lerayer , Tuan-Anh Nguyen , Didier Poinsot , et al. JACS Au, 2021, 1 (2), pp.187-200. ⟨10.1021/jacsau.0c00062⟩ Article dans une revue hal-03129914v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Modelling the influence of hydrogen bond network on chemical shielding tensors description. GIAO-DFT study of WALP23 transmembrane α-helix as a test case Léa Rougier , Alain Milon , Valérie Réat , Franck Jolibois Physical Chemistry Chemical Physics, 2010, 12 (26), pp.6999. ⟨10.1039/b923883b⟩ Article dans une revue hal-02131847v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Hydrogen Bonding of Cholesterol in the Lipidic Cubic Phase Deborah Gater , Valérie Réat , Georges Czaplicki , Olivier Saurel , Franck Jolibois , et al. Langmuir, 2013, 29 (25), pp.8031-8038. ⟨10.1021/la401351w⟩ Article dans une revue hal-02322220v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Prediction of pKa Using DFT: the Nicotianamine Polyacid Example Aude Giard , J.-S. Filhol , Franck Jolibois , Florine Cavelier , Dorothée Berthomieu Journal of Chemical Theory and Computation, 2016, 12 (11), pp.5493. ⟨10.1021/acs.jctc.6b00404⟩ Article dans une revue hal-01412041v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Relating circular dichroism to atomic structure by means of MD simulations and computed CD spectra with α-peptoids as an example Nicholus Bhattacharjee , Lionel Perrin , Franck Jolibois Physical Chemistry Chemical Physics, 2020, 22 (23), pp.13192-13200. ⟨10.1039/D0CP01336F⟩ Article dans une revue hal-03006401v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Resolving the Framework Position of Organic Structure-Directing Agents in Hierarchical Zeolites via Polarized Stimulated Raman Scattering Guillaume Fleury , Julian Steele , I.C. Gerber , Franck Jolibois , Pascal Puech , et al. Journal of Physical Chemistry Letters, 2018, 9 (7), pp.1778-1782. ⟨10.1021/acs.jpclett.8b00399⟩ Article dans une revue hal-01868390v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Multicentered effective group potentials: ligand-field effects in organometallic clusters and dynamical study of chemical reactivity Christophe Raynaud , Iker Del rosal , Franck Jolibois , Laurent Maron , Romuald Poteau Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2010, 126 (3-4), pp.151-163. ⟨10.1007/s00214-009-0615-z⟩ Article dans une revue istex hal-00493604v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Understanding Sterol-Membrane Interactions, Part II: Complete 1 H and 13 C Assignments by Solid-State NMR Spectroscopy and Determination of the Hydrogen-Bonding Partners of Cholesterol in a Lipid Bilayer Olivier Soubias , Franck Jolibois , Valérie Réat , Alain Milon Chemistry - A European Journal, 2004, 10 (23), pp.6005-6014. ⟨10.1002/chem.200400246⟩ Article dans une revue istex hal-02323167v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		High-resolution 13C NMR of sterols in model membrane Olivier Soubias , Franck Jolibois , Alain Milon , Valérie Réat Comptes Rendus. Chimie, 2006, 9 (3-4), pp.393-400. ⟨10.1016/j.crci.2005.06.015⟩ Article dans une revue istex hal-02322726v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Reconsidering Car–Parrinello molecular dynamics using direct propagation of molecular orbitals developed upon Gaussian type atomic orbitals Christophe Raynaud , Laurent Maron , Jean-Pierre Daudey , Franck Jolibois Physical Chemistry Chemical Physics, 2004, 2004 (6), pp.4226-4232. ⟨10.1039/b402163k⟩ Article dans une revue istex hal-00410105v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Theoretical gas to liquid shift of 15 N isotropic nuclear magnetic shielding in nitromethane using ab initio molecular dynamics and GIAO/GIPAW calculations I.C. Gerber , Franck Jolibois Physical Chemistry Chemical Physics, 2015, 17 (18), pp.12222-12227. ⟨10.1039/c5cp00722d⟩ Article dans une revue hal-02366310v2	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Order Parameters of a Transmembrane Helix in a Fluid Bilayer: Case Study of a WALP Peptide Andrea Holt , Léa Rougier , Valérie Réat , Franck Jolibois , Olivier Saurel , et al. Biophysical Journal, 2010, 98 (9), pp.1864-1872. ⟨10.1016/j.bpj.2010.01.016⟩ Article dans une revue hal-02322509v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Diversity of Hydrogen Bond Network and Its Impact on NMR Parameters of Amylose B Polymorph. A Study Using Molecular Dynamics and DFT Calculations Within Periodic Boundary Conditions Adrien Schahl , I.C. Gerber , Réat Valérie , Franck Jolibois Journal of Physical Chemistry B, 2021, 125 (1), pp.158 - 168. ⟨10.1021/acs.jpcb.0c08631⟩ Article dans une revue hal-03338385v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		1,4-vs 1,3-prototropic mechanism for intramolecular double proton transfer reaction in monothiooxalic acid. Theoretical investigation of potential energy surface Christophe Raynaud , Jean-Pierre Daudey , Laurent Maron , Franck Jolibois Journal of Physical Chemistry A, 2005, 109, pp.9646-9652. ⟨10.1021/jp052782u⟩ Article dans une revue istex hal-00382884v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Hydrogen dissociation of naphthalene cation : a theoretical study Franck Jolibois , A. Klotz , F.X. Gadéa , C. Joblin Astronomy and Astrophysics - A&A, 2005, in press Article dans une revue hal-00013389v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Structures and NMR spectra of short amylose-lipid complexes. Insight using molecular dynamics and DFT quantum chemical calculations Adrien Schahl , Valérie Réat , Franck Jolibois Carbohydrate Polymers, 2020, 235, pp.115846. ⟨10.1016/j.carbpol.2020.115846⟩ Article dans une revue hal-03019022v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		The conical shape of DIM lipids promotes Mycobacterium tuberculosis infection of macrophages Jacques Augenstreich , Evert Haanappel , Guillaume Ferré , Georges Czaplicki , Franck Jolibois , et al. Proceedings of the National Academy of Sciences of the United States of America, 2019, 116 (51), pp.25649-25658. ⟨10.1073/pnas.1910368116⟩ Article dans une revue hal-02378775v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Correction: Weak backbone CH⋯O=C and side chain tBu⋯tBu London interactions help promote helix folding of achiral NtBu peptoids G. Angelici , Nicholus Bhattacharjee , O. Roy , S. Faure , Claude Didierjean , et al. Chemical Communications, 2016, 52 (39), pp.6625. ⟨10.1039/c6cc90163h⟩ Article dans une revue hal-01531982v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Propensity for local folding induced by the urea fragment in short-chain oligomers. Lucile Fischer , Claude Didierjean , Franck Jolibois , Vincent Semetey , Jose Manuel Lozano , et al. Organic & Biomolecular Chemistry, 2008, 6 (14), pp.2596-610. ⟨10.1039/b801139g⟩ Article dans une revue istex hal-00294129v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Exploring the Conformation of Mixed Cis – Trans α,β-Oligopeptoids: A Joint Experimental and Computational Study Geoffrey Dumonteil , Claude Bhattacharjee , Gaetano Angelici , Olivier Roy , Sophie Faure , et al. Journal of Organic Chemistry, 2018, 83 (12), pp.6382 - 6396. ⟨10.1021/acs.joc.8b00606⟩ Article dans une revue hal-01825751v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Weak backbone CH···O=C and side chain tBu···tBu London interactions help promote helix folding of achiral NtBu peptoids G. Angelici , Nicholus Bhattacharjee , O. Roy , Sophie Faure , C. Didierjean , et al. Chemical Communications, 2016, 52 (24), pp.4573-4576. ⟨10.1039/c6cc00375c⟩ Article dans une revue hal-01968717v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		De la difficulté d'enseigner la modélisation à un public hétérogène de physiciens, de mécaniciens et de chimistes. Apprentissage par projet dans le contexte d'un module pluridisciplinaire en deuxième année de Master. Franck Jolibois , Patricia Cathalifaud , Nicolas Destainville , Matthieu Nodot , Marion Noël 10ème colloque "Questions de pédagogies dans l’enseignement supérieur", ENSTA Bretagne, IMT-A, UBO, Jun 2019, BREST, France Communication dans un congrès hal-02178939v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Ab initio molecular dynamics: Plane waves vs. local basis - The role of energy cutoff on the convergence of molecular properties Christophe Raynaud , Laurent Maron , Franck Jolibois , Jean-Pierre Daudey , Pierre M. Esteves , et al. Chemical Physics Letters, 2005, 414, pp.161-165. ⟨10.1016/j.cplett.2005.08.034⟩ Article dans une revue istex hal-00382889v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Ab Initio Dynamic Study of the Reaction of Cl2LaR (R = H, CH3) with H2 Christophe Raynaud , Jean-Pierre Daudey , Franck Jolibois , Laurent Maron Journal of Physical Chemistry A, 2006, 110 (1), pp.101-105. ⟨10.1021/jp050771v⟩ Article dans une revue istex hal-00171222v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		1,4- vs 1,3-Prototropic Mechanism for Intramolecular Double Proton Transfer Reaction in Monothiooxalic Acid. Theoretical Investigation of Potential Energy Surface Christophe Raynaud , Jean-Pierre Daudey , Laurent Maron , Franck Jolibois Journal of Physical Chemistry A, 2005, 109 (42), pp.9646-9652. ⟨10.1021/jp052782u⟩ Article dans une revue istex hal-00431282v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More

Filtrer vos résultats

Determination of the Orientation and Dynamics of Ergosterol in Model Membranes Using Uniform 13C Labeling and Dynamically Averaged 13C Chemical Shift Anisotropies as Experimental Restraints

Ab initio molecular dynamics simulation of the UV absorption spectrum of β-ionone

Berry Pseudorotation Mechanism for the Interpretation of the 19F NMR Spectrum in PF5 by Ab Initio Molecular Dynamics Simulations.

Evaluation of Gas-to-Liquid 17 O Chemical Shift of Water: a Test Case for Molecular and Periodic Approaches

Unveiling the conformational landscape of achiral all- cis tert -butyl β-peptoids

Nanocatalysts for High Selectivity Enyne Cyclization: Oxidative Surface Reorganization of Gold Sub-2-nm Nanoparticle Networks

Modelling the influence of hydrogen bond network on chemical shielding tensors description. GIAO-DFT study of WALP23 transmembrane α-helix as a test case

Hydrogen Bonding of Cholesterol in the Lipidic Cubic Phase

Prediction of pKa Using DFT: the Nicotianamine Polyacid Example

Relating circular dichroism to atomic structure by means of MD simulations and computed CD spectra with α-peptoids as an example

Resolving the Framework Position of Organic Structure-Directing Agents in Hierarchical Zeolites via Polarized Stimulated Raman Scattering

Multicentered effective group potentials: ligand-field effects in organometallic clusters and dynamical study of chemical reactivity

Understanding Sterol-Membrane Interactions, Part II: Complete 1 H and 13 C Assignments by Solid-State NMR Spectroscopy and Determination of the Hydrogen-Bonding Partners of Cholesterol in a Lipid Bilayer

High-resolution 13C NMR of sterols in model membrane

Reconsidering Car–Parrinello molecular dynamics using direct propagation of molecular orbitals developed upon Gaussian type atomic orbitals

Theoretical gas to liquid shift of 15 N isotropic nuclear magnetic shielding in nitromethane using ab initio molecular dynamics and GIAO/GIPAW calculations

Order Parameters of a Transmembrane Helix in a Fluid Bilayer: Case Study of a WALP Peptide

Diversity of Hydrogen Bond Network and Its Impact on NMR Parameters of Amylose B Polymorph. A Study Using Molecular Dynamics and DFT Calculations Within Periodic Boundary Conditions

1,4-vs 1,3-prototropic mechanism for intramolecular double proton transfer reaction in monothiooxalic acid. Theoretical investigation of potential energy surface

Hydrogen dissociation of naphthalene cation : a theoretical study

Structures and NMR spectra of short amylose-lipid complexes. Insight using molecular dynamics and DFT quantum chemical calculations

The conical shape of DIM lipids promotes Mycobacterium tuberculosis infection of macrophages

Correction: Weak backbone CH⋯O=C and side chain tBu⋯tBu London interactions help promote helix folding of achiral NtBu peptoids

Propensity for local folding induced by the urea fragment in short-chain oligomers.

Exploring the Conformation of Mixed Cis – Trans α,β-Oligopeptoids: A Joint Experimental and Computational Study

Weak backbone CH···O=C and side chain tBu···tBu London interactions help promote helix folding of achiral NtBu peptoids

De la difficulté d'enseigner la modélisation à un public hétérogène de physiciens, de mécaniciens et de chimistes. Apprentissage par projet dans le contexte d'un module pluridisciplinaire en deuxième année de Master.

Ab initio molecular dynamics: Plane waves vs. local basis - The role of energy cutoff on the convergence of molecular properties

Ab Initio Dynamic Study of the Reaction of Cl2LaR (R = H, CH3) with H2

1,4- vs 1,3-Prototropic Mechanism for Intramolecular Double Proton Transfer Reaction in Monothiooxalic Acid. Theoretical Investigation of Potential Energy Surface