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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 |
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Siwarut Siwaipram, Philippe A. Bopp, Panyapat Ponchai, Jean-Christophe Soetens, Jun-ya Hasegawa, Rochus Schmid, Sareeya Bureekaew
MD studies of methanol confined in the metal-organic framework MOF MIL-88B-Cl
Journal of Molecular Liquids, 359, 119252-119262 (2022)
Siwarut Siwaipram, Philippe A. Bopp, Julian Keupp, Ladawan Pukdeejorhor, Jean-Christophe Soetens,
Sareeya Bureekaew, and Rochus Schmid
Molecular Insight into the Swelling of a MOF: A Force-Field Investigation of Methanol Uptake in MIL-88B(Fe)−Cl
J. Phys. Chem. C, 125, 12837-12847 (2021)
Siwarut Siwaipram, Philippe A. Bopp, Jean-Christophe Soetens, Rochus Schmid, Sareeya Bureekaew
Development of a MOF-FF-compatible interaction model for liquid methanol and Cl− in methanol
Journal of Molecular Liquids, 285, 526-534 (2019)
E. Pefoute, L. Martin-Gondre, J. Ollivier, J-C. Soetens, M. Russina, A. Desmedt,
Modeling the THF Clathrate Hydrate Dynamics by combining Molecular Dynamics and Quasi-Elastic Neutron Scattering
Chemical Physics, 496, 24-34 (2017)
G. Marchand, J-C.Soetens, D. Jacquemin, P. Bopp,
Effect of the Cation Model on the Equilibrium Structure of Poly-L-glutamate in Aqueous Sodium Chloride Solution
J. Chem. Phys., 143, 224505 (2015)
Theoretical Evaluation of Metal-functionalized rccc R-Pyrogallol[4]arenes as Media for Molecular Hydrogen Storage
Computational and Theoretical Chemistry, 1073, 75–83 (2015)
J-C. Soetens and P. Bopp,
Water-Methanol Mixtures: Simulations of Mixing Properties over the Entire Range of Mole Fractions
J. Phys. Chem. B, 119-27, 8593 (2015)
N. Ahmad, R. Adnan, J.-C. Soetens, C. Millot,
Molecular Dynamics simulations of liquid isoquinoline as a function of temperature
Chemical Physics, 407, 29 (2012)
E. Pefoute,E. Kemner,J.-C. Soetens, M. Russina,A. Desmedt,
Diffusive Motions of Molecular Hydrogen Confined in THF Clathrate Hydrate
J. Phys. Chem. C 116, 16823 (2012)
J.-C. Soetens, N. Ahmad, R. Adnan, C. Millot,
Molecular Dynamics simulations of quinoline in the liquid phase
J. Phys. Chem. B 116, 5719 (2012)
A. Desmedt, J-C. Soetens, M. Prager, M. Russina, J. Ollivier,
Dynamics of Methyl Iodide Clathrate Hydrate, Investigated by MD Simulations and QENS Experiments
J. Phys. Chem. C, 115, 12689 (2011)
C. Millot, J.-C. Soetens, N. Ahmad, R. Adnan,
Molecular simulation of unusual dynamical properties of quinoline in liquid phase
European Physics Letters, 96, 43002 (2011)
I. Vyalov, M. Kiselev, T. Tassaing, J. C. Soetens, M. Federov and A. Idrissi,
Reorientation relaxation in supercritical ammonia,
Journal of Molecular Liquids, 159, 31 (2011)
T. Tassaing, J.-C. Soetens, I. Vyalov, M. Kiselev, A. Idrissi,
Supercritical ammonia: A molecular dynamics simulation and vibrational spectroscopic investigation,
Journal of Chemical Physics, 133, 214505 (2010)
I. Vyalov, M. Kiselev, T. Tassaing, J. C. Soetens and A. Idrissi,
Investigation of the Local Structure in Sub and Supercritical Ammonia Using the Nearest Neighbor Approach: A Molecular Dynamics Analysis,
J. Phys. Chem. B, 114, 15003 (2010)
I. Harsanyi, L. Pusztai, J-C. Soetens and P. Bopp,
The Structure of Aqueous RbBr-Solutions in the Entire Solubility Range,
Journal of Molecular Liquids, 129, 80 (2006)
J-M. Andanson, P. Bopp and J-C Soetens,
Relation between hydrogen bonding and intramolecular motions in liquid and supercritical methanol,
Journal of Molecular Liquids, 129, 101 (2006)
S. Canneaux, J-C. Soetens, E. Henon and F. Bohr,
Accommodation of ethanol, acetone and benzaldehyde by the Liquid- Vapor Interface of Water : A Molecular Dynamics Study,
Chemical Physics, 327, 512 (2006)
M. Besnard, T. Tassaing, Y. Daten, J-M. Andanson, J-C. Soetens, F. Cansell, A. Loppinet-Serani, H. Reveron et C. Aymonier,
Bringing together fundamental and applied science: the supercritical fluids route,
Journal of Molecular Liquids, 125, 88 (2006)
J-M. Andanson, J-C. Soetens, T. Tassaing and M. Besnard,
Hydrogen-bonding in supercritical Tert-Butanol assessed by vibrational spectroscopies and molecular dynamics simulations,
Journal of Chemical Physics, 122, 174512 (2005).
G. Ferlat, J-C. Soetens, A. San Miguel, P. Bopp,
Combining EXAFS with numerical simulation for disorder systems,
J. Phys.: Condens. Matter. 17 (5) , 145 (2005).
P. Lalanne, J-M. Andanson, J-C. Soetens, T. Tassaing, Y. Danten and M. Besnard,
Hydrogen-bonding in supercritical ethanol assessed by infrared and Raman spectroscopies,
J. Phys. Chem. A, 108, 3902 (2004).
J-C. Soetens, W-R. Rice, G. Brunaud, A. Desmedt and F. Guillaume.
MD simulation of the dynamics of chlorocyclohexane guest molecules in the thiourea inclusion compound,
Chemical Physics, 292, 201 (2003).
L. Pusztai, J.-C. Soetens and Ph. A. Bopp,
The Static Dielectric Constant and Molecular Geometries in Ambient Water Studied by Reverse Monte Carlo Simulations,
Physica A, 323, 42 (2003).
A. Desmedt, J-C. Soetens, F. Guillaume, R.E. Lechner and A-J. Dianoux,
A combined MD-IQNS investigation of the guest molecules rotational disorder in thiourea inclusion compounds,
Applied Physics A, 74/01, 1357 (2002).
G. Ferlat, A. San Miguel, J-F. Jal, J-C. Soetens, P. Bopp, J-L. Hazeman, D. Testemale and I. Daniel,
The quest for ion pairing in supercritical aqueous electrolytes,
Journal of Molecular Liquids, 101, 127 (2002).
G. Ferlat, A. San Miguel, J-C. Soetens and P. Bopp,
Structural disorder in supercritical aqueous ionic solutions as seen by MD-EXAFS,
High Pressure Research, 22, 399 (2002).
J-C. Soetens, C. Millot, B. Maigret and I. Bako,
Molecular dynamics simulation and X-ray diffraction studies of ethylene carbonate, propylene carbonate and dimethyl carbonate in liquid phase,
Journal of Molecular Liquids, 92/3, 201 (2001).
G. Ferlat, A. San Miguel, J-C. Soetens, P. Bopp, I Daniel, S. Guillot, J-L. Hazemann and R. Argoud,
Hydration of the bromine ion in a supercritical 1:1 aqueous electrolyte,
Phys. Rev. B, 63, 134202 (2001).
J. Richardi, P.H. Fries and J-C. Soetens,
A generalized self-consistent mean-field theory for fluids of molecules with distributed polarizabilities: comparisons with computer simulations,
Journal of Molecular Liquids, 88, 209 (2000).
J-C. Soetens, A. Desmedt, F. Guillaume and K.D.M. Harris,
Molecular dynamics simulation study of cyclohexane guest molecules in the cyclohexane/thiourea inclusion compound,
Chemical Physics, 261, 125 (2000).
F. Dehez, J-C. Soetens, C. Chipot, J. Ángyán and C. Millot,
Determination of distributed polarizabilities from a statistical analysis of induction energy maps,
J. Phys. Chem. A, 104, 1293 (2000).
J-C. Soetens, G. Jansen and C. Millot,
Molecular dynamics Simulation of liquid CCl4 with a new polarizable model,
Molecular Physics, 96,1003 (1999).
J-C. Soetens, C. Millot, P.N.M. Hoang and C. Girardet,
Molecular dynamics simulation of polarizable ice adlayers on MgO (100),
Surface Science 419, 48 (1998).
J-C. Soetens, C. Millot and B. Maigret,
Molecular dynamics simulation of LiBF4 in ethylene carbonate, propylene carbonate and dimethyl carbonate solvents,
J. Phys. Chem. A. 102, 1055 (1998).
J-C. Soetens, C. Millot and M.T.C. Martins Costa,
Static Dielectric constant of the polarizable NCC water model,
Molecular Physics 94, 577 (1998).
C. Millot, J-C. Soetens, M.T.C. Martins Costa, M.P. Hodges and A.J. Stone,
Revised anisotropic site potential for water and the dimer properties,
J. Phys. Chem. A. 102, 754 (1998).
J-C. Soetens, C. Millot, C. Chipot, G. Jansen, J. Ángyán et B. Maigret,
Effect of polarizability on the Potentiel of Mean Force of two cations. The guanidinium - guanidinium ion pair in water,
J. Phys. Chem. B. 101, 10910 (1997).
C. Millot, J-C. Soetens and M.T.C. Martins Costa,
Static dielectric constant of the polarizable Stockmayer fluid. Comparison of the lattice summation and reaction field methods,
Molecular Simulation 18, 367 (1997).
J-C. Soetens and C. Millot,
Effect of distributing multipoles and polarizabilities on Molecular Dynamics simulations of Water,
Chem. Phys. Lett. 235, 22 (1995).