Prof. Jean-Christophe SOETENS Institut des Sciences Moléculaires Theoretical Chemistry & Modeling Group UMR CNRS - Université de Bordeaux no 5255 Bât A12, 3 ème étage est, #B13 351, Cours de la Libération F-33405 Talence Cedex (++33) (0)5 4000 2242 jean-christophe.soetens@u-bordeaux.fr

 

Lectures, seminars and posters

Siwarut Siwaipram1,2, Philippe A. Bopp, Jean-Christophe Soetens, Rochus Schmid and Sareeya Bureekaew. Development of a MOF-FF-compatible interaction model for liquid methanol and Cl− in methanol. 257th ACS conference, 31 March - 4 April 2019, Orlando, USA.

J-C. Soetens, C. Guimpier, F-J. Torres and P-A. Bopp. Water-methanol mixtures: microscopic investigations of their peculiar mixing properties. Joint Conference of EMLG/JMLG Annual Meeting 2018 and 41st Symposium on Solution Chemistry of Japan “Understanding of Molecular Liquids and Its Extension to New Fields”, 4 - 8 November 2018, Nagoya University, Nagoya, Japan.

Ph. A. Bopp, J.-Ch. Soetens, G. Marchand, MD Simulations of the Equilibrium Structure of Poly-L-glutamate in
Aqueous Sodium Chloride Solution: Surprises with the Model for Na+. Molecular Designs for Advanced Materials: Workshop and Conference,  November 24-27, 2015 Chiang Mai, Thailand.

G. Marchand, J-C. Soetens, P-A. Bopp, D. Jacquemin, Effect of the cation model on the structure of poly-L-glutamate in aqueous sodium chloride solution : a molecular dynamics study.EMLG/JMLG (European/Japanese Molecular Liquids Group) annual meeting 2015, "Molecular liquids meet ionic liquids",  6-10 september 2015, Rostock, Germany.

P-A. Bopp,  J-C. Soetens, G. Marchand, Unexpected sensitivity of simulation results to details of the interaction model. 
19th International Annual Symposium on Computational Science and Engineering (ANSCSE19). June 17-19, 2015, Ubon Ratchathani University, Ubon Ratchathani, Thailand.

J-C. Soetens, P-A. Bopp, G. Erez, Poster : Water-methanol mixtures: simulations of excess properties over the entire range of mole fractions, XL Congress of Theoretical Chemists of Latin Expression, 23-30 november 2014, San Cristobal, Ecuador.

J-C. Soetens, Seminar : Hydrogen bonding in condensed phases, Department of Chemistry, Universidad San Francisco de Quito (USFQ), 21 july 2014, Quito, Ecuador.

G. Erez, J-C. Soetens, Simulations of aqueous mixtures over the entire range of mole fractions, EMLG/JMLG (European/Japanese Molecular Liquids Group) annual meeting 2013, "Global Perspectives on the Structure and Dynamics of Liquids and Mixtures: Experiment and Simulation",  9-13 september 2013, Lille.

N. Ahmad, R. Adnan, J-C. Soetens, C. Millot, Poster : Molecular Dynamics simulation of translational and rotational diffusion of quinoline and isoquinoline in liquid phase, EMLG/JMLG (European/Japanese Molecular Liquids Group) annual meeting 2011, 11-15 september 2011, Varsaw, Poland.

J-C. Soetens, T. Tassaing, Supercritical Ammonia : A Molecular Dynamics Simulation and Vibrational Spectroscopic Investigation XXXV Congress of Theoretical Chemists of Latin Expression, 17-22 september 2009, San Andres, Colombia.

J-C. Soetens, Hydrogen bonding in supercritical ammonia as seen by molecular dynamics simulations and vibrational spectroscopy, Congress of the World Association of Theoretical and Computational Chemists (WATOC) 2008, 14-19 september 2008, Sydney, Australia.

J-C. Soetens, Investigation of hydrogen-bonding in supercritical alcohols by Molecular Dynamics simulations. Invited lecture, XVI International conference on chemical thermodynamics in Russia, 1-6 july 2007, Suzdal, Russia.

J-C. Soetens, P. Bopp, G. Ferlat, A. San Miguel, Local structure in supercritical ionic solutions as seen by MD simulations and EXAFS spectroscopy, invited conference, Symposium "Solution Chemistry: from Solvation to Biomolecules", 26 november 2007, Kyoto, Japan.

E. Pefoute, J-C. Soetens, A. Desmedt, F. Mancois, M. Prager, M. Russina, Poster : MD - QENS Investigation of Dynamics in Clathrate Hydrates, JMLG / EMLG Meeting 30th Symposium on Solution Chemistry of Japan (SSCJ) (Annual Conference of the Japan Association of Solution Chemistry) "Molecular approaches to complex liquid systems", 22-25 november 2007, Fukuoka, Japan.

J-C. Soetens, Application des méthodes de simulation moléculaire à l'étude des propriétés de phases condensées, Séminaire invité, 9 february 2006, Rennes.

A. Desmedt, F. Mancois, J-C. Soetens, M. Prager, M. Russina, Dynamics in clathrate hydrates, "13th BENSC Users Meeting", 22-23 september 2005, Berlin, Germany.

J-M. Andanson, J-C. Soetens, M. Besnard,Combined molecular dynamics and vibrational spectroscopic investigations of hydrogen-bonding in supercritical alcohols, European Molecular Liquids Group 2005, 4-8 septembre 2005, Prague, Czech Republic.

J-C. Soetens, Dynamics of molecules in inclusion compounds: how to combine MD simulations and IQNS experiments. Séminaire invité, Physical Chemistry Department, 19 july 2005, Bangkok, Thailand.

J-C. Soetens, P. Bopp, G. Ferlat et A. San Miguel, A combined MD/EXAFS investigation of the structure of supercritical aqueous ionic solutions, The First Fifteen Years Of Reverse Monte Carlo Modelling, 9-11 octobre 2003, Budapest Hungary.

J-M. Andanson, J.-C. Soetens, P. Bopp, M. Besnard, Y. Danten, T. Tassaing, Poster : Molecular Dynamics investigation of the relation between hydrogen bonding and intramolecular motions in liquid and supercritical ethanol and methanol, Advanced Study Institute (ASI) on The Physical Chemistry of Liquids, 7-15 september 2002, Rhodes, Greece.

J-C. Soetens, J-M. Andanson, Etude par dynamique moléculaire des effets de la liaison hydrogène sur les mouvements intramoléculaire de l'éthanol et du méthanol liquides et supercritiques, Réunion annuelle du GDR 1880 Physico-Chimie en milieu supercritique, 22-24 september 2002, Arcachon.

M. Besnard, P. Lalanne, J-C. Soetens, Y. Danten, T. Tassaing , Hydrogen bonding in supercritical ethanol : a Raman scattering and infrared absorption study, 8th Meeting on Supercritical Fluids, 14-17 april 2002, Bordeaux.

J-C. Soetens, Etude de la liaison hydrogéne dans l'éthanol, Réunion annuelle du GDR 1880 Physico-Chimie en milieu supercritique, 17-19 october 2001, Pont-à-Mousson.

J-C. Soetens, P. Bopp, G. Ferlat et A. San Miguel, Structural study of ambient and supercritical aqueous solutions: Computer simulation and EXAFS spectra, EMLG Annual Meeting, Molecules - Macromolecules - Biomolecules, 8-13 september 2000, Regensburg, Germany.

J-C. Soetens, Développement et utilisation de modéles électrostatiques élaborés dans les simulations de dynamique moléculaire. Séminaire invité au Département de Physique des Matériaux, 5 may 2000, Lyon.

J-C. Soetens, A. Desmedt, F. Guillaume, Application de la modélisation moléculaire à l'étude de la dynamique des molécules invitées dans un composé d'inclusion. Rencontre LPCM/ICMCB, Bordeaux, 28 april 2000.

J-C. Soetens, A. Desmedt, F. Guillaume, S. Camus, K.D.M. Harris, Poster : Molecular dynamics simulation of cyclohexane guest molecules in the cyclohexane/thiourea inclusion compound, 6th Meeting on Disorder in Molecular Solids, 31 Mai-3 june 1999, Garchy.

J-C. Soetens, C. Millot, P.N.M. Hoang, S. Picaud, C. Girardet, Poster : Molecular Dynamics study of structural and dynamical properties of water layers adsorbed on MgO(100), EMLG Annual Meeting, Physics of Liquids : Foundations, Highlights, Challenges, 11-16 september 1998, Murau, Autria.

C. Millot, J. Richardi, F. Dehez, J-C. Soetens, P. Fries, Modelling of liquids with potentials including distributed polarizabilities : simulation and integral equation results, EMLG Annual Meeting, Physics of Liquids : Foundations, Highlights, Challenges, 11-16 september 1998, Murau, Austria.

J-C. Soetens, Modélisation dans les phases condensées et aux interfaces. Séminaire invité au Laboratoire de Physique Moléculaire, 19 june 1997, Besançon.

J-C. Soetens, Molecular dynamics simulation of liquids with polarizable molecular models. Séminaire de l'Institut für Theoretische Chemie, 21 october 1996, Düsseldorf, Germany.

J-C. Soetens, C. Millot, G. Jansen, J. Angyan, B. Maigret, Poster : Computer simulation of diffusion of Li+ in various liquid carbonates, EMLG Annual Meeting, Structure and Thermodynamics of Solvents and Solutions, 8-12 september 1996, Balatonfüred, Hungary.

J.Y. Kempf, J. Azdad, J-C. Soetens, C. Millot and B. Maigret, Modélisation des systèmes moléculaires impliqués dans les accumulateurs lithium, Journée thématique Electrochimie : Piles et Batteries organisée par la D.R.E.T., 22 november 1994, Paris.

J-C. Soetens, J. Azdad, C. Millot and B. Maigret, Molecular Dynamics simulation of propylene carbonate and ethylene carbonate in liquid phase, 8th Symposium on Computer Simulation of Liquids and Solids, 15-17 june 1994, Röros Norway.

J-C. Soetens, C. Millot, Poster : Molecular Dynamics simulation with Distributed Polarizabilities, First European Conference in Computational Chemistry, 23-27 may 1994, Nancy.

C. Millot, J-C. Soetens, Poster : Temperature effect on the NCC polarizable water model, journée Le calcul Intensif pour la Science, 16-17 june 1993, Unesco, Paris.

 

In collaboration

C. Millot , J-C. Soetens, Molecular Dynamics Simulations of Ionic Liquids with Polarizable Potentials, 9th Liquid Matter Conference, 21-25 july 2014, Lisbon, Portugal.

C. Millot, J-C. Soetens, Molecular dynamics simulation of 1,3-dimethylimidazolium chloride using distributed polarizability models, EMLG/JMLG (European/Japanese Molecular Liquids Group) annual meeting 2011, 11-15 september 2011, Varsaw, Poland.

Ph. A. Bopp, J.-C. Soetens, Simulation Studies of Fluctuations: From Supercritical Fluids to Interfaces. Trilateral Seminar "Solvation in Complex Liquids: Bridging Length Scales by Theory and Experiment. 23 - 25 june 2010, Leipzig, Germany.

A. Idrissi, I. Vyalov, P. Damay, M. Kiselev, Jean Christophe Soetens, T. Tassaing, Local structure in sub and supercritical ammonia: a molecular dynamics analysis, EMLG/JMLG Annual Meeting 2009 : Intermolecular Interactions and Liquid Structure, 2009, Salzburg, Austria.

I. Vyalov, A. Idrissi, M. Kiselev, Jean Christophe Soetens, T. Tassaing, Structure of ammonia along the liquid gas coexistence curve : a molecular dynamics analysis. 5th International conference on supercritical fluids : Fundamentals, Technologies, Innovations, 2009, Suzdal, Russia.

N. Ahmad, R. Adnan, J-C. Soetens, C. Millot, Poster : Molecular Dynamics simulation of translational and rotational diffusion of liquid isoquinoline, International Conference on Neutron and X-ray Scattering 2009 (ICNX 2009), 29 June-1 july 2009, Kuala Lumpur, Malaysia.

P. Bopp, J-C. Soetens, K. Ibuki, The concentration dependence of aqueous salt solutions as studied by MD simulations, Invited conference, Symposium "A new step in solution chemistry from Yokohama", 20 november 2007, Yokohama, Japan.

E. Pefoute, A. Desmedt, J-C. Soetens, M.Prager, M. Russina, Poster : Dynamic of the bromomethane clathrate hydrate by combining molecular dynamic simulations and Quasi-Elastic Neutron Scattering experiments, 9emes Journées Francophones des Jeunes Physico-Chimistes, 2-5 october 2007, Maubuisson, France.

T. Tassaing, J.-C. Soetens, P. lalanne, Y. Danten, M. Besnard, Poster : The state of aggregation in supercritical ethanol, a combined ab initio and vibrational spectroscopic investigation, Advanced Study Institute (ASI) on The Physical Chemistry of Liquids, 7-15 september 2002, Rhodes, Greece.

A. Desmedt, F. Guillaume, J.-C. Soetens, M. Couzi, R.E. Lechner, A combined MD-IQNS approah for investigating molecular dynamics in thiourea inclusion compounds, "6th International Conference on Quasi-Elastic Neutron Scattering (QENS2002)", 4-7 september 2002, Potsdam, Germany.

D. Vanneste, J.-C. Soetens, L. Gauthier, C. Millot, Poster : Molecular Dynamics simulation of quinoline in liquid state, Sixth Liblice conference on the statistical mechanics of liquids, 9-14 june 2002, Zelezna Ruda, Czech Republic.

A. Desmedt, F. Guillaume, J-C. Soetens, A. J. Dianoux, R. E. Lechner, Molecular dynamics and phase transitions in cyclohexane/thiourea and chlorocyclohexane/thiourea intergrowth crystals, 8th International Seminar on Neutron Scattering Investigation in Condensed (Conférence Invité), 10-12 may 2001, Matter, Poznan, Poland.

D. Vanneste, J-C. Soetens, C. Millot, Poster : Simulation de dynamique moléculaire de la quinoleine en phase liquide entre 276K et 340K, 27ème Congrés des Chimistes Théoriciens d'Expression Latine (CHITEL), 3-7 september 2001, Toulouse, France.

G. Ferlat, A. San Miguel, J-F. Jal, J-C. Soetens, P. Bopp, I Daniel, J-L. Hazemann, D. Testemale, Poster : EXAFS and simulation studies of ionic hydration, EMLG, 7-12 september 2001, Obernay, France.

A. Desmedt, F. Guillaume, J-C. Soetens, A.J. Dianoux, R.E. Lechner, Poster : Molecular dynamics and phase transitions in thiourea intergrowth crystals, "International Conference on Neutron Scattering 2001 (ICNS2001)", 9-13 september 2001, Berlin, Germany.

G. Ferlat, A. San Miguel, J.F. Jal, J-C. Soetens, P. Bopp, I. Daniel, J-L. Hazemann, D. Testemale, Poster : Structural disorder in supercritical aqueous ionic solutions as seen by MD-EXAFS, European High Pressure Research Group, 16-19 september 2001, Santander, Spain.

A. Desmedt, F. Guillaume, J-C. Soetens, M. Couzi, A. J. Dianoux, R. E. Lechner, Poster : Dynamique moléculaire et transitions de phase dans les cristaux d'intercroissance cyclohexane/thiourée et chlorocyclohexane/thiourée, 10eme Edition des Journées de la Diffusion Neutronique, 16-18 may 2001, Trégastel, France.

D. Vanneste, J.-C. Soetens, L. Gauthier, C. Millot, Poster : Simulation de Dynamique Moleculaire de la quinoleine en phase liquide, Colloque regional Grand-Est de la Societe Française de Chimie, 29-30 march 2001, Nancy, France.

G. Ferlat, A. San Miguel, J.F. Jal, J-C. Soetens, P. Bopp, I. Daniel, S. Guillot, J.L. Hazemann, R. Argoux, Poster : Etude MD-XAS de l'hydratation d'ions monovalents en conditions supercritiques, Congrés HP2000, 6-10 november 2000, Banyuls, France.

 A. Desmedt, F. Guillaume, J-C. Soetens, M. Couzi, K.D.M. Harris, Molecular dynamics and phase transitions in organic intergrowth crystals, "Phase transformations and dynamics of molecular materials", september 2000, Wraclaw, Poland.

A. Desmedt, F. Guillaume, G. Brunaud, J-C. Soetens, M. Couzi, S.J. Kitchin, K.D.M. Harris, J. Combet, A.J. Dianoux, Molecular dynamics and phase transitions in thiourea inclusion compounds, "Biosoft Meeting" du Hahn Meitner Institut, 21 july 2000, Berlin, Germany.

G. Ferlat, A. San Miguel, J.F. Jal, J-C. Soetens, P. Bopp, I. Daniel, S. Guillot, J.L. Hazemann, R. Argoux, EXAFS close to the critical point : strengths and limitations, The structure and dynamics of the liquid and glassy states: X-ray and complementary methods, 22-23 may 2000, Grenoble, France.

G. Brunaud, A. Desmedt, J-C. Soetens, F. Guillaume, Poster : Molecular dynamics simulation of thiourea inclusion compounds, Ecole d'été "Methods in Molecular Simulation", UMIST, 18-27 june 2000, Manchester, GB.

G. Ferlat, A. San Miguel, J.F. Jal, J-C. Soetens, P. Bopp, I. Daniel, J-L. Hazemann, R. Argoux, Poster : MD-XAS study of supercritical aqueous electrolytes, H.E.R.C.U.L.E.S. X Euroconference, 7-8 april 2000, Grenoble, France.

J. Richardi, P.H. Fries, C. Millot, J-C. Soetens, Poster : New efficient methods for the computational study of polar molecular liquids, European Research Conference on Molecular Liquids, 3-8 septembre 1999, San Feliu de Guixols, Spain.

J. Golebiowski, A. Bouchy, M.T.C. Martins-Costa, Poster : C. Millot, J-C. Soetens, M.F. Ruiz-Lopez, Prise en compte explicite de la polarisabilité dans une méthode hybride QM/MM, 6eme réunion des Chimistes Théoriciens Francais, 13-16 october 1998, Villeneuve d'Ascq, France.

C. Millot, J. Richardi, J-C. Soetens, P. Fries, Simulation of molecular liquids using polarizable intermolecular potentials, Fifth Liblice conference on the statistical mechanics of liquids, 7-12 june 1998, Zelezna Ruda, Czech Republic.

J-C. Soetens, G. Jansen, Poster : MD simulations of diluted acetone/tetrachloromethane and acetone/water solutions using ab initio based polarizable model potentials, EMLG Annual Meeting, Molecular liquids, orientational order and dynamics in liquids and glasses, 5-10 september 1997, Aghia Pelaghia, Greece.

C. Millot, J-C. Soetens, C. Chipot, G. Jansen, J.G. _Angyan et B. Maigret, Effect of polarizability on PMF calculation : The Guanidinium-Guanidinium ion pair in Water, EMLG Annual Meeting, Structure and Thermodynamics of Solvents and Solutions, 8-12 september 1996, Balatonfüred, Hungary.

C. Millot, J-C. Soetens and M.T.C. Martins Costa, Poster : Etude comparative de différents modéles d'eau polarisable, Colloque GDR/CNRS, Structure, dynamique de l'eau interfaciale, 29-31 may 1996, Paris.

J. Azdad, J-C. Soetens, C. Millot and B. Maigret, Ab initio intra and intermolecular potentials for computer simulations of LiBF4 in liquid propylene carbonate and ethylene carbonate, 8th Symposium on Computer Simulation of Liquids and Solids, 15-17 june 1994, Röros, Norway.

C. Millot, J-C. Soetens, Poster : Computer simulation of the dielectric properties of the polarizable Stockmayer fluid, Fourth conference on the statistical mechanics of liquids, 19-23 june 1994, Lake Milovy, Czech Republic.

J-C. Soetens, C. Millot, Poster : Computer Simulation of Liquid Water, European Research Conference, Modelling organic reactivity in solution, 12-16 june 1992, Sant Feliu De Guixols, Spain.