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Accueil du site > Personnel > Permanents > Claude LEFORESTIER
Page Personnelle de Claude LEFORESTIER
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Professeur Classe Exceptionnelle - Université Montpellier 2
Dynamique Réactionnelle Institut Charles GERHARDT - CNRS 5253
Contact : Claude.Leforestier@univ-montp2.fr |
Publications
Conférences Invitées Communications orales |
Parcours
Thèmes de Recherche
Articles dans des revues à comité de lecture
Spectra of water dimer from a new ab initio potential with flexible monomers,
Journal of Chemical Physics, 137, 2012, 014305
Infra-red shifts of the water dimer from the fully flexible ab initio HBB2 potential,
Proceedings of the Royal Society of London Series A Mathematical and Physical Sciences, , 2012, 2675
First principles potential for the acetylene dimer and refinement by fitting to experiments,
Journal of Chemical Physics, 135, 2011, 234306
High resolution overtone spectroscopy of the acetylene van der Waals dimer,(12C2H2)2,
Physical Chemistry Chemical Physics, 13, 2011, 14010-14018
Vibration-rotation-tunneling states of the benzene dimer, an ab initio study,
Physical Chemistry Chemical Physics, 12(29) , 2010, 8219-8240
Temperature dependences of mechanisms responsible for the water-vapor continuum absorption. II. Dimers and collision-induced absorption,
Journal of Chemical Physics, 132, 2010, 164302
Towards the complete understanding of water by a first-principles computational approach,
Chemical Physics Letters, 482(1-3) , 2009, 1-14
Vibration-Rotation-Tunneling Levels of the Water Dimer from an ab Initio Potential Surface with Flexible Monomers,
The Journal of Physical Chemistry A, 113(44) , 2009, 12285-12294
A 'first principles' potential energy surface for liquid water from VRT spectroscopy of water clusters,
Philosophical Transactions. Series A, Mathematical, Physical and Engineering Sciences, 363, 2005, 493-508
A Jacobi-Wilson description coupled to a block-Davidson algorithm, An efficient scheme to calculate highly excited vibrational levels,
Journal of Chemical Physics, 123, 2005, 054106
Possibilities of the observation of the discrete spectrum of the water dimer at equilibrium in millimiter-wave band,
Journal of Quantitative Spectroscopy and Radiative Transfer, 110, 2009, 427-434
Temperature dependences of mechanisms responsible for the water-vapor continuum absorption. I. Far wings of allowed lines,
Journal of Chemical Physics, , 2008, 124313
An accurate analytic representation of the water pair potential,
Physical Chemistry Chemical Physics, , 2008, 4716-4731
Water dimers in the atmosphere. III. Equilibrium constant from a Flexible Potential,
The Journal of Physical Chemistry A, 110, 2006, 5411-5419
Contribution of water dimers absorption to the millimeter and far infrared atmospheric water continuum,
Journal of Chemical Physics, 126, 2007, 234301
Toward a precise determination of the acceptor switching splitting in the water dimer,
Molecular Physics, 105(5-7) , 2007, 497-512
Refinements in the description of excited VRT states of the water dimer,
Molecular Physics, 105(5-7) , 2007, 513-527
Conférences Invitées
Towards a quantum liquid water potential,
«Spectroscopy and Dynamics of Molecules and Clusters 2013», Udaipur (Inde), 21-24 février 2013,
A Vibrational SCF method for Large Amplitude Motions in molecular clusters,
«""Convergent Distributed Environment for Computational Spectroscopy" workshop», El escorial, Espagne, 18-22 avril 2013,
Large Amplitude Motions Vibrational SCF method, application to molecular clusters,
«Third "Intermolecular Forces" workshop», Telluride, USA, 15-20 juillet 2013,
Calculation of infrared shifts in water clusters,
«246th ACS National Meeting, "Theory and Experiment on Water and Hydration" Symposium», Indianapolis, USA, 8-12 septembre 2013,
Two-layer anharmonicity of intramolecular bonds in water clusters,
«CECAM Workshop "Anharmonicity in medium-sized molecules and clusters"», Marne-la-Vallée, avril 2012,
Vers un potentiel quantique de l'eau,
«Réunion de la SFP, Symposium PAMO», Reims, juillet 2012,
Effective Potential Energy Surface for the acetylene dimer,
«International Solvay Workshop "Femto-, Astro, Spectro-Ethyne"», Bruxelles, mai 2012,
IR shifts of the water dimer,
«Royal Society Meeting "Water in the gas phase"», Chicheley (GB), juin 2011,
Water Dimer Equilibrium Constantfrom First-Principles Calculations,
«International Workshop ''Spectroscopic Signatures of Molecular Complexes.Ions in our Atmosphere and Beyond''», Benares, Inde, 01-05 février 2010,
Water Dimer Equilibrium Constant from First-Principles Calculations,
«International Solvay Workshop ''Molecular Complexes in our Atmosphere and Beyond''», Bruxelles, Belgique, 19-23 avril 2010,
High resolution spectroscopy as a probe for ab initio calculations,
«International Conference of Computational Methods in Sciences and Engineering 2010», Kos, Grece, 03-08 octobre 2010,
Water dimer concentration in the atmosphere,
«240ème American Chemical Societey National Meeting : Symposium on "Physical Chemistry of Hydrates, Interfaces and Aerosols and their Relationship to Climate"», Boston, 22-27 août 2010,
Rovibrational states of the water dimer in full dimensionality,
«Canadian Society of Chemistry Conference», Hamilton, Ontario, 30 mai - 04 juin 2009,
The quest for a quantum liquid water potential,
«Conference on Molecular Structure & Dynamics», Austin, USA, 8-10 janvier 2009,
Test de potentiels quantiques pour l'eau liquide,
«Journées Dynamique du Sud Ouest», Montpellier, 19-20 mai 2008,
The quest for a quantum liquid water potential,
«Theoretical Tools for in-silico spectroscopy», Paris, 14-16 février 2008,
The quest for a quantum water potential,
«Molecular potential energy surfaces in many dimensions», Aberdeen (GB), 30 juin - 03 juillet 2008,
A flexible water dimer potential from theoretical and experimental results,
«Intermolecular Interactions: New Challenges to ab Initio Theory», Telluride, USA, juin 2006,
Pseudo-spectral eigenvalues/eigenvectors calculations of large molecular systems,
«Mathematics in Chemistry», Lisbonne, Portugal, juillet 2006,
Role of the water dimer in the atmosphere,
«19th Colloquium on "High Resolution Molecular Spectroscopy"», Salamanque, Espagne, juin 2005,
Water dimers and weakly interacting species in atmospheric modeling,
«CECAM Workshop», Lyon, France, avril 2005,
Communications orales
