Laboratoire de Modélisation et Simulations Moléculaires "MSM" Publications

232) M. Bühl * and G. Wipff *
"Insights into Uranyl Chemistry from Molecular Dynamics Simulations"
ChemPhysChem 2011, in press

231) A. Chaumont and G. Wipff *
"Do Keggin anions repulse each other in solution ? The effect of solvent, counterions and ion representation investigated by free energy calculations."
CR Chimie 2011, in press

230) R. Schurhammer, G. Wipff *
"Liquid  Liquid Extraction of Pertechnetic Acid (TcVII) by tri-n-butyl Phosphate: Where is the Proton ? A Molecular Dynamics Investigation"
J. Phys. Chem. B 2011, 115, 2338-2348

229) G. Benay, R. Schurhammer and G. Wipff
"Basicity, complexation ability and interfacial behavior of BTBPs: a simulation study."
Phys. Chem. Chem. Phys. 2011, 13, 2922 - 2934

228) M. Bühl, N. Sieffert, A. Chaumont, G. Wipff
"Water versus Acetonitrile Coordination to Uranyl. Density Functional Study of Cooperative Polarization Effects in Solution"
Inorg. Chem. 2011, 50, 299-308

227) G. Benay, R. Schurhammer, J. Desaphy, G. Wipff *
"Substituent effects on BTP's basicity and complexation properties with LnIII lanthanide ions"
New J. Chem. 2011, 35, 184 - 189

226) A. Chaumont and G. Wipff
"Strontium Nitrate Extraction to Ionic Liquids by a Crown Ether: A Molecular Dynamics Study of Aqueous Interfaces with C4mim+ versus C8mim+ based Ionic Liquids."
J. Phys. Chem. B 2010, 114, 13773-13785

225) S. Trumm, G. Wipff, A. Geist, P. J. Panak, Th. Fanghänel
"Optimising BTP ligands by tuning their basicity"
Radiochim. Acta 2010, 99, 13-16

224) G. Benay, R. Schurhammer and G. Wipff
"BTP-based ligands and their complexes with Eu3+ at "oil" / water interfaces. A Molecular Dynamics study."
Phys. Chem. Chem. Phys. 2010, 12, 11089 - 11102

223) C. Gaillard, A. Chaumont, I. Billard, C. Hennig, A. Ouadi, S. Georg, G. Wipff
"Competitive complexation of nitrates and chlorides to uranyl in a room temperature ionic liquid."
Inorg. Chem. 2010, 49, 6484-6494

222) C. Millot, R. Schurhammer, E. Engler, G. Wipff
"Simulation and UV-visible spectra of organic dyes in subcritical and supercritical carbon dioxide"
J. Mol. Liquids 2010, 153, 37-45

221) M. Buehl, G. Schreckenbach, N. Sieffert, G. Wipff
"Effect of Counterions on Structure and Stability of Aqueous Uranyl(VI) Complexes. A First-Principles Molecular Dynamics Study."
Inorg. Chem. 2009, 113, 9977-9979

220) A. Chaumont and G. Wipff *
"Polyoxometallates Keggin Anions at Aqueous Interfaces with Organic solvents, Ionic liquids and Graphite: a Molecular Dynamics Study."
J. Phys. Chem. C 2009, 113, 18233-18243

219) P. Kuad, R. Schurhammer, C. Maechling, C. Antheaume, C. Mioskowski, G. Wipff * and B. Spiess
"Complexation of Cs+, K+ and Na+ by norbadione A triggered by the release of a strong hydrogen bond : nature and stability of the complexes."
Phys. Chem. Chem. Phys. 2009, 11 , 10299-10310

218) N. Sieffert, A. Chaumont and G. Wipff *
"Importance of the Liquid-Liquid Interface in Assisted Ion Extraction: new Molecular Dynamics Studies of Cesium Picrate extraction by a Calix[4]arene"
J. Phys. Chem. C 2009, 113, 10610-10622

217) A. Chaumont and G. Wipff *
"Solvation of Ln(III) lanthanide cations in the [BMI][SCN] and [MeBu3N][SCN] ionic liquids and in the [BMI]5 [Ln(NCS)8] ionic liquids: A Molecular Dynamics Study"
Inorg. Chem. 2009, 48, 4277-4289 and Cover Page

216) M. Bühl, N. Sieffert and G. Wipff
"Density Functional Study of Aqueous Uranyl(VI) Fluoride Complexes"
Chem. Phys. Letters 2009, 467, 287-293

215) N. Sieffert and G. Wipff *
"Ordering of Imidazolium-Based Ionic Liquids at the alpha-Quartz(001) Surface: A Molecular Dynamics Study."
J. Phys. Chem. C 2008, 112, 19590-19603

214) A. Chaumont and G. Wipff *
"Ion aggregation in concentrated aqueous and methanol solutions of polyoxometallates Keggin anions: the effect of counterions investigated by molecular dynamics simulations"
Phys. Chem. Chem. Phys. 2008, 10, 6940-6953

213) A. Chaumont, G. Chevrot, N. Galand, N. Sieffert, R. Schurhammer, G. Wipff*
"Ions and their complexes at liquid-liquid interfaces: nanoscopic views from MD simulations"
In Solvent Extraction: Fundamentals and Applications. Ed. B. Moyer, ISEC - 2008, pp. 43-58

212) A. Chaumont and G. Wipff *
"Chloride complexation by uranyl in a room temperature ionic liquid. A Computational study."
J. Phys. Chem. B 2008,112, 12014-12023

211) N. Sieffert and G. Wipff *
"On the Importance of the Aqueous Interface in the Multiphasic Rhodium Catalyzed Hydroformylation of Propene: a Molecular Dynamics Study."
J. Phys. Chem. C 2008,112, 14891-14901

210) N. Sieffert and G. Wipff *
"Adsorption at the Liquid-Liquid Interface in the Biphasic Rhodium Catalyzed Hydroformylation of 1-Hexene in Ionic Liquids : a Molecular Dynamics Study."
J. Phys. Chem. C 2008,112, 6450-6461

209) M. Bühl, N. Sieffert, V. Golubnichiy and G. Wipff
"Density Functional Theory Study of Uranium(VI) Aquo Chloro Complexes in Aqueous Solution."
J. Phys. Chem. B, 2008, 112, 2428-2436

208) R. Schurhammer , R. Diss, B. Spiess and G Wipff *
"Conformational and Cs+ complexation properties of Norbadione A : a molecular modeling study"
Phys. Chem. Chem. Phys, 2008, 10, 495-505

207) G. Chevrot, R. Schurhammer and G. Wipff *
"Molecular dynamics study of dicarbollide anions in nitrobenzene solution and at its aqueous interface. Synergisitc effect in the Eu(III) assisted ion extraction"
Phys. Chem. Chem. Phys. 2007, 9, 5928 - 5938

206) N. Sieffert and G. Wipff *
"The Effect of a Solvent Modifier in the Cesium Extraction by a Calix[4]arene: A Molecular Dynamics Study of the Oil Phase and the Oil - Water Interface."
Phys. Chem. Chem. Phys. 2007, 9, 3763 - 3775. "Hot article"dvertised in Chemical Technology, 2007, 4, T49

205) M. Bühl, R. Diss, G. Wipff
"The Coordination Mode of Nitrate in Uranyl(VI) Complexes. A First-Principles Molecular Dynamics Study. "
Inorg. Chem. 2007 , 46, 5196-5206

204) N. Sieffert and G. Wipff *
" Solvation of Sodium Chloride in the [BMI][Tf2N] Ionic Liquid : A Molecular Dynamics Study.
J. Phys. Chem. B, 2007, 111, 7253-7266

203) C. Gaillard *, A. Chaumont, I. Billard, C. Hennig, A. Ouadi, G. Wipff *
"Uranyl coordination in ILs: the competition between IL anions, uranyl counterions and Cl- anions investigated by EXAFS, UV-vis spectroscopies and MD simulations".
Inorg. Chem. 2007, 46, 4815-4826

202) G. Chevrot, R. Schurhammer and G. Wipff *
"Synergistic Effect of Dicarbollide Anions in Liquid - Liquid Extraction: A Molecular Dynamics Study at the Octanol - Water Interface"
Phys. Chem. Chem. Phys. 2007 , 9, 1991 - 2003

201) N. Sieffert and G. Wipff *
"Rhodium catalyzed hydroformylation of 1-hexene in a ionic liquid: a Molecular Dynamics Study of the hexene - [BMI][PF6] Interface".
J. Phys. Chem. B, 2007, 111, 4951-4962

200) R. Schurhammer and G. Wipff *
"Solvation of Uranium Hexachloro Complexes in Room-Temperature Ionic Liquids. A Molecular Dynamics Investigation in two Liquids."
J. Phys. Chem. B, 2007 , 110, 4659-4668

199) N. Sieffert and G. Wipff *
"Importance of interfacial adsorption in the biphasic hydroformylation of higher olefins promoted by cyclodextrins: a Molecular Dynamics study at the decene - water interface"
Chem. Eur. J., 2007,,3, 1978-1990

198) P. Jost, R. Schurhammer and G. Wipff *
"Supramolecular Interactions of Cryptates in Concentrated Solutions. The effect of Solvent and Counterions investigated by MD simulations"
Solv. Extraction Ion Exch. 2007 , 25, 257-271

197)G. Chevrot, R. Schurhammer and G. Wipff *
"Molecular Dynamics simulations of the Aqueous Interface with the [BMI][PF6] Ionic Liquid : Comparison of Different Solvent Models."
Phys. Chem. Chem. Phys., 2006 , 8, 4166-4174

196) N. Sieffert and G. Wipff *
"Comparing an Ionic Liquid to a Molecular Solvent in the Caesium Cation Extraction by a Calixarene: A Molecular Dynamics Study of the Aqueous interfaces."
J. Phys. Chem. B, 2006, 110, 19497-19506

195) N. Sieffert and G. Wipff *
"The [BMI][Tf2N] Ionic Liquid / Water Binary System: A Molecular Dynamics Study of Phase Separation and of the Liquid-Liquid Interface."
J. Phys. Chem. B, 2006, 110, 13076-13085

194) G. Chevrot, R. Schurhammer and G. Wipff *
"Surfactant behavior of "ellipsoidal" dicarbollide anions. A Molecular Dynamics study."
J. Phys. Chem. B, 2006 , 110, 9488-9498

193) M. Bühl, H. Kabrede, R. Diss and G. Wipff
"Effect of Hydration on Coordination Properties of Uranyl(VI) Complexes. A First-Principles Molecular Dynamics Study."
J. Amer. Chem. Soc., 2006 , 128, 6357-6368

192) A. Chaumont and G. Wipff *
Solvation of "Big" Spherical Solutes in Room Temperature Ionic Liquids and at their Aqueous Interface: A MD Study"
J. Mol. Liquids,2007, 131-132, 36-47

191) N. Chaumont and G. Wipff *
"Halide Anion Solvation and Recognition by a Macrotricyclic Host in an Ionic Liquid. A MD Study".
New J. Chem., 2006, 30, 537-545

190) Sieffert and G. Wipff *
"Adsorption at the Liquid-Liquid Interface in the Biphasic Rhodium Catalyzed Hydroformylation of Olefins Promoted by Cyclodextrins: a Molecular Dynamics Study".
J. Phys. Chem. B, 2006, 110, 4125-4134

189) N. Sieffert and G. Wipff *
"Alkali Cation extraction by a calix[4]crown6 to Room Temperature Ionic Liquids. The effect of solvent anion and humidity investigated by molecular dynamics simulations."
J. Phys. Chem. A, 2006, 110, 1106-1117

188) A. Chaumont and G. Wipff *
"Solvation of uranyl - CMPO complexes in dry and humid [BMI][PF6] ionic liquids. A Molecular Dynamics study."
Phys. Chem. Chem. Phys. 2006, 8, 494-502

187) A. Chaumont, R. Schurhammer and G. Wipff *
"Aqueous interfaces with hydrophobic room temperature ionic liquids. A Molecular Dynamics study."
J. Phys. Chem. B, 2005, 109, 18964-18973

186) M. Bühl, R. Diss, G. Wipff
"Coordination Environment of Aqueous Uranyl(VI) Ion"
J. Amer. Chem. Soc. 2005, 127, 13506-13507

185) C. Gaillard, I. Billard, A. Chaumont S. Mekki, A. Ouadi, M. Denecke, G. Moutiers, G. Wipff
"Europium(III) and its halides in anhydrous room temperature imidazolium based ionic liquids: A combined TRES, EXAFS and molecular dynamics study"
Inorg. Chem. 2005, 44, 8335-8367.

184) V. Torgov, G. Kostin, T. Korda, E. Stoyanov, V. Kalchenko, A. Drapailo, O. Kasyan, G. Wipff * and A. Varnek.
"Upper rim thioethers derivatives of Calix[4,6]arenes: extraction of fission Pd(II) and Ag(I)"
Solv. Extraction Ion Exch. 2005, 23, 781-801.

183) L. Charbonnière, R. Schurhammer, S. Mameri,, G. Wipff and R. Ziessel
"Photo-physical Impact of Phosphorylated Anions Associated to Lanthanide Complexes in Water"
Inorg. Chem. 2005, 44, 7151-7160

182) M. Bühl, A. Chaumont, R. Schurhammer, G. Wipff
"Ab Initio Molecular Dynamics of Liquid 1,3-Dimethylimidazolium Chloride".
J. Phys. Chem B, 2005, 109, 18591-18599.

181) N. V. Rudzevich, D. Schollmeyer, D. Braekers, J. F. Desreux, R. Diss, G. Wipff, V. Böhmer
"Carbamoylmethylphospinoxide (CMPO) Derivatives Based on the Triphenylmethyl Skeleton. Synthesis and Extraction Properties"
J. Org. Chem. 2005, 70, 6027-6033

180) N. Galand and G. Wipff *
"Potassium Extraction by a Cryptand to Supercritical CO2. The Role of Counterions investigated by MD Simulations at the Water / SC-CO2 Interface."
Supramol. Chem., 2005, 17, 453-464.

179) R.Schurhammer, G. Wipff *
"Effect of the TBP and water on the complexation of uranyl nitrate and the dissolution of nitric acid into supercritical CO2. A theoretical study."
J. Phys. Chem A, 2005, 109, 5208-5216.

178) A. Chaumont and G. Wipff *
"Solvation of Fluoro and Mixed Fluoro/Chloro Complexes of EuIII in the [BMI][PF6] Room Temperature Ionic Liquid. A Theoretical Study."
Phys. Chem. Chem. Phys. 2005, 7, 1926-1932.

177) N. Galand and G. Wipff *
"Uranyl extraction by ?-diketonate ligands to SC-CO2: theoretical studies on the effect of ligand fluorination and on the synergistic effect of TBP"
J. Phys. Chem B, 2005, 109, 277-287.

176) M. Bühl,* R. Ludwig, R.Schurhammer, G. Wipff *
"Hydronium Ion Complex of 18-Crown-6: Theory confirms three "normal" linear hydrogen bonds"
J. Phys. Chem A, 2004,108, 11 463-11468.

175) R. Diss and G. Wipff *
"Lanthanide Cation Extraction by Malonamide Ligands: from Liquid-liquid Interfaces to Microemulsions. A Molecular Dynamics Study" .
Phys. Chem. Chem. Phys. 2005,7, 264-272

174) A. Chaumont , R. Schurhammer, P. Vayssière and G. Wipff *
"Simulations of the dynamics of 18-crown-6 and its complexes: from the gas phase to aqueous interfaces with SC-CO2 and with in a room-temperature ionic liquid" .
in "Supramolecular chemistry: Current Trends and Future"; K. Gloe Ed., Springer, Dordrecht 2005, chap. 21, 327-348.

173) P. Vayssière, A. Chaumont and G. Wipff *
"Cation Extraction by 18-crown-6 to a Room-Temperature Ionic Liquid: The Effect of Solvent Humidity investigated by Molecular Dynamics Simulations".
Phys. Chem. Chem. Phys. 2005 7, 124-135

172) A. Chaumont and G. Wipff *
"Solvation of Uranyle(II), Europium(III) Cations and their Chloro complexes in a Room-Temperature Ionic Liquid. A Theoretical Study of the effect of Solvent "Humidity".
Inorg. Chem. 2004, 43, 5891-5901

171) A. Chaumont and G. Wipff *
"Solvation of Uranyl(II), Europium(III) and Europium(II) Cations in "Basic" Room-Temperature Ionic Liquids. A Theoretical Study."
Chem. Eur. J.. 2004, 10, 3919-3930.

170) B. Coupez and G. Wipff *
The synergistic effect of cobalt-dicarbollide anions on the extraction of M³⁺ lanthanide cations by Calix[4]arenes: a molecular dynamics study at the water-"oil" interface.
Comptes Rendus de l'Académie des Sciences. Chimie 7, 2004, 1153-1164

169) A. Chaumont and G. Wipff *
" M³⁺ Lanthanide Chloride Complexes in "Neutral" Room-Temperature Ionic Liquids. A Theoretical Study.
J. Phys. Chem A, 2004, 108, 3311-3319.

168) B. Schnell, R. Schurhammer and G. Wipff *
"Distribution of hydrophobic ions and their counterions at an aqueous liquid-liquid interface: a molecular dynamics investigation".
J. Phys. Chem A, 2004, 108, 2285-2294.

167) O. Klimchuk, L. Atamas, S. Miroshnichenko, V. Kalchenko, I. Smirnov, V.Babain, Varnek, G.Wipff
"New wide rim phosphomethylated calix[4]arenes in extraction of actinides and lanthanides"
J. Inclus. Phenom. Macrocyclic Chem. 2004, 49, 47-56

166) A. Chaumont, N. Galand, R. Schurhammer , P. Vayssière and G. Wipff *
"Accumulation of host-guest ion complexes at the water / SC-CO2 interface with different counterions: a molecular dynamics study"
Russian Chem. Bull., Internat. Ed., 2004, 53, 1459-1465

165) R. Schurhammer, P. Vayssière and G. Wipff *
"18-Crown-6 and its hydrates: bridging, but versatile hydrogen bond. A theoretical study of static and dynamic properties."
J. Phys. Chem A, 2003, 107, 11128-11138

164) B. Coupez, C. Boehme and G. Wipff *
"Importance of Interfacial Phenomena and Synergistic Effects in Cation Extraction by Dithiophosphinic Ligands: a Molecular Dynamics Study."
J. Phys. Chem B, 2003, 107, 9484-9490

163) N. Galand, G. Wipff *
"Solvation of benzene derivatives in SC-CO2: a molecular dynamics study of luorination effects."
New J. Chem. 2003, 27, 1319-1325

162) Jalel M'Halla, Sondes M'Halla, Georges Wipff *
"Analysis of experimental heats of dilution of aqueous solutions of NaBPh4 by use of the mean spherical approximation and molecular dynamics simulations"
Chem. Phys. 2003,288, 1-22.

161) Alain Chaumont, Georges Wipff *
"Solvation of M3+ lanthanide cations in Room-Temperature Ionic Liquids. A Molecular Dynamics Investigation."
Phys. Chem. Chem. Phys. 2003,5, 3481-3488.

160) Alain Chaumont, Etienne Engler and Georges Wipff *
"Uranyl and Strontium Nitrate Solvation in Room-Temperature Ionic Liquids. A Molecular Dynamics Investigation"
Inorg. Chem. 2003, 42, 5348-5356.

159) Philippe Vayssière and Georges Wipff *
"Importance of Counterions in Alkali and Alkaline Earth Cation Extraction by 18-Crown-6: Molecular Dynamics Studies at the Water / SC-CO2 Interface."
Phys. Chem. Chem. Phys. 2003,5, 2842-2850

158) B. Coupez and G. Wipff *
"Uranyl Complexes with Diamide Ligands: A QM study of Chelating Properties in the Gas Phase."
Inorg. Chem. 2003, 42, 3693-3703.

157) R. Schurhammer and G. Wipff *
"Uranyl Extraction by TBP from a Nitric Aqueous Solution to SC-CO2: MD Simulations of Phase Demixing and Interfacial Systems."
In "Separations and Processes Using Supercritical Carbon Dioxide", ACS 860, Eds A. S. Gopalan, C. Wai, H. Jacobs, ACS 2003, Chap. 15, 223-244.

156) L. Atamas, O. Klimchuk, V. Rudzevich, V. Pirozhenko, V. Kalchenko, I.Smirnov, V.Babain, T.Efremova, A. Varnek, G. Wipff,* F. Arnaud-Neu, M. Roch, M. Saadioui, V. Böhmer.
"New organophosphorus calix[4]arene ionophores for lanthanide and actinide cations."
J. Supramol. Chem. Special Issue in the memory of Prof. Yuri Dyadin, 2002, 2, 421-427.

155) M. Baaden, F. Berny , C. Madic, and G. Wipff *
"Theoretical studies on Lanthanide cation extraction by picolinamides: ligand-cation interactions and interfacial behavior".
Solvent Extraction Ion Exchange, 2003, 21, 199-219

154) P. Vayssière and G. Wipff *
"Ethers, crown ethers and 18-crown-6 - K+ complexes at a water / SC-CO2 interface: a molecular dynamics study"
Phys. Chem. Chem. Phys. 2002, 5, 127-135.

153) Pierre Jost, Alain Chaumont and Georges Wipff *
"Interfacial activity of the diprotonated 222 cryptand at the water / "oil" interface revealed by molecular dynamics simulations."
Supramol. Chem. 2003, 15, 133-142

152) B. Coupez, C. Boehme, and G. Wipff *
"Interaction of bifunctional carbonyl and phosphoryl ligands with M3+ lanthanide cations: how strong is the bidentate effect ? The role of Ligand size and counterions investigated by Quantum Mechanics."
Phys. Chem. Chem. Phys. 2002, 4, 5716-5729.

151) A. Chaumont, E. Engler and G. Wipff *
"Halide Anion Capture and Recognition by a Tetrahedral Tetraammonium Receptor in Water: A Molecular Dynamics Investigation."
Chem. Eur. J., 2003, 9, 635-643.

150) Loïc J. Charbonnière, Raymond Ziessel, Marco Montalti, Luca Prodi, Nelsi Zaccheroni, Christian Boehme, Georges Wipff.
"Luminescent Lanthanide Complexes of a bis-bipyridine-phosphine-oxide Ligand as Tools for Anion Detection"
J. Amer. Chem. Soc. 2002,124, 7779-7788.

149) C. Boehme, B. Coupez and G. Wipff *
"Interaction of M3+ lanthanide cations with malonamide ligands and their thia analogues: a quantum mechanics study of monodentate vs bidentate binding, counterion effects and ligand protonation".
J. Phys. Chem. A 2002, 106, 6487-6498.

148) A. Varnek, G. Wipff*, A. Famulari, M. Raimondi and E. Stoyanov.
"Complexes of the H5O2+ and H3O+ cations with polyethers in water saturated dichloroethane. A combined IR spectroscopic and quantum mechanics study. "
J. Chem. Soc. Perkin Trans 2 2002, 887-893.

147) A. Varnek, B. Dietrich, J.-M. Lehn, E. V. Boldyreva
"Chimie supramoléculaire assistée par ordinateur"
Techniques de l'Ingénieur, 2002, 7, AF 6 048-1/8

146) Alain Chaumont and Georges Wipff *
"Macrotricyclic quaternary tetraammonium receptors: halide anion recognition and interfacial activity at an aqueous interface.A molecular dynamics investigation."
J. Comput. Chem. 2002, 23, 1532-1543

145) V. Torgov, S. Erenburg, N. Bausk, E. Stoyanov, V. Kalchenko, A. Varnek, G. Wipff *
"The structure of new heterometallic Ru / M ( M = Cu, Ni, Co, Zn) complexes investigated by combined spectroscopic and modeling studies"
J. Mol. Structure, 2002, 611, 131-138

144) Michael Bühl, Georges Wipff
"Hydronium Ion Complex of 18-Crown-6: Where Are the Protons? A Density Functional Study of Static And Dynamic Properties. "
J. Amer. Chem. Soc. 2002, 124, 4473-4480

143) A. Varnek, G. Wipff, V. P. Soloviev and A. F. Solotnov
"Assessment of the macrocyclic effect for the comlpexation of crown-ethers with alkali cations using the substructural molecuular fragment method. "
J. Chem. Information and Computer Sciences, 2002, 42, 812-829

142) Pierre Jost, Nicolas Galand, Rachel Schurhammer and Georges Wipff ^*
" 222 cryptand and its cryptates at the water / chloroform interface: molecular dynamics investigations of concentrated solutions."
Chem. Chem. Phys. 2002, 4, 335-344

141) R. Schurhammer and G. Wipff *
activity of nitric acid at the water / SC-CO₂ interface: a molecular dynamics investigation"
New J. Chem. 2002, 26, 229-233

140) C. Boehme and G. Wipff *
"Carbamoylphosphine oxide complexes of trivalent lanthanide cations: the role of counterions, ligand binding mode and protonation investigated by quantum mechanical calculations."
Inorg. Chem. 2002, 41, 727-737

139) M. Baaden, R. Schurhammer and G. Wipff *
"Molecular dynamics study of the uranyl extraction by TBP: demixing of water / "oil" / TBP solutions with a comparison of supercritical CO₂ and chloroform."
J. Phys. Chem. B 2002, 106, 434-441.

138) G. Wipff
"Development of technologies on efficient decontamination of radioactive wastes based on new organophosphorus ionophores."
European Commission, EEC Report 19951, EURATOM, Nuclear Science and Technology, 96 Pages, 2001.

137) M. Baaden, M. Burgard and G. Wipff *
"TBP at the water / oil interface and in water / oil microemulsions: the effect of TBP concentration and water acidity investigated by molecular dynamics simulations"
J. Phys. Chem. B 2001, 105, 11131-11141.

136) M. Dobler, P. Guilbaud, A. Dedieu, G. Wipff *
"Interaction of trivalent lanthanide cations with nitrate anions: a quantum chemical investigation of monodentate / bidentate binding modes"
New J. Chem. 2001, 25, 1458-1465

135) R. Schurhammer, E. Engler and G. Wipff *
"Hydrophobic ions in TIP5P water and at a water / chloroform interface. The effect of sign inversion investigated by MD and FEP simulations"
J. Phys. Chem. B 2001, 105, 10700-10708.

134) L. Sémon, C. Boehme, I. Billard, C. Hennig, K. Lützenkirchen, T. Reich, A. Roßberg, I. Rossini, G. Wipff *
"Do perchlorate and triflate anions bind to the uranyl cation in an acidic aqueous medium? A combined EXAFS and quantum mechanical investigation."
PhysChemPhys, 2001, 2, 591-598.

133) M. Baaden , M. Burgard , C. Boehme and G. Wipff *
" Lanthanide cation binding to a phosphoryl-calix[4]arene: the importance of solvent and counterions investigated by molecular dynamics and quantum mechanical simulations".
Phys. Chem. Chem. Phys. 2001, 3, 1317-1325.

132) A. Varnek, G. Wipff * and V. Soloviev
"Towards an information system on solvent extraction"
Solvent Extraction and Ion Exchange 2001, 19, 791-837.

131) G. Wipff
"Molecular dynamics simulations on cation complexation and extraction."
in Calixarene-2001, J. Harrowfield, J. Vicens, Z. Asfari, V. Böhmer Ed., Kluwer Acad. Pub. 2001, 312-333.

130) Rachel Schurhammer, Frederic Berny and Georges Wipff *
"Importance of interfacial phenomena in assisted ion extraction by supercritical CO₂: a molecular dynamics investigation."
Phys. Chem. Chem. Phys. 2001, 3, 647-656.

129) Christian Boehme and Georges Wipff *
"The Energetic and Structural Effects of Steric Crowding in Phosphate and Dithiophosphinate Complexes of Lanthanide M³⁺ Cations. A Computational Study."
Chem. Eur. J. 2001, 7, 1398-1407.

128) F. Berny and Georges Wipff *
"Interaction of M³⁺ lanthanide cations with amide, urea, thioamide and thiourea derivatives: a quantum mechanics study."
Chem. Soc. Perkin Trans 2001, 73-82.

127) Rachel Schurhammer and Georges Wipff *
"Are the hydrophobic Asf₄⁺ and Bf₄^- ions equally solvated ? A theoretical investigation in aqueous and non aqueous solutions using different charge distributions."
J. Phys. Chem. A , 2000, 104, 11159-11168

126) P. Jost, R. Schurhammer and G. Wipff *
"Halide anion recognition in water by an hexaprotonated cryptand: a molecular dynamics investigation", Chem. Eur. J. 2000,23, 4255-4264.

125) C. Madic, J.-F. Dozol, F. Teixidor, G. Wipff
"Recent achievements in the development of partioning processes for long-lived radionuclaides from nuclear waste"
in Euradwaste 1999: Radioactive waste management strategies and issues, C. Davies Ed. European Commission, EUR 19143 EN, 2000, 151-162.

124) A. V. Solovyov, L. I. Atamas, O. V. Klimchuk, V. L. Rudzevich, A. B. Drapailo, V. I. Kalchenko, A. Varnek, G. Wipff
"Ionophores based on calix[4]arenes phosphorylated at the upper rim: synthesis and molecular modeling sudies."
in Euradwaste 1999: Radioactive waste management strategies and issues, C. Davies Ed. European Commission, EUR 19143 EN, 2000, 523-526.

123) M. Baaden, F. Berny, R. Schurhammer, L. Troxler and G. Wipff
"Separation of Cs⁺ and UO₂²⁺ cations by liquid-liquid extraction: computer simulations of the demixing of water / oil binary solutions"
in Euradwaste 1999: Radioactive waste management strategies and issues, C. Davies Ed. European Commission, EUR 19143 EN, 2000, 390-393.

122) E. Stoyanov, I. Smirnov, A. Varnek, G. Wipff *
"Microscopic insights into synergistic effects: Sr(II) extraction by a mixture of chlorinated cobalt dicarbollide and polyethers"
in Euradwaste 1999: Radioactive waste management strategies and issues, C. Davies Ed. European Commission, EUR 19143 EN, 2000, 519-522.

121) M. Baaden, G. Wipff, M. R. Yaftian, M. Burgard, D. Matt
"Cation coordination by calix[4]arenes bearing amide and/or phosphine oxide pendant groups: how many arms are needed to bind Li⁺ vs. Na⁺ ? A combined NMR and molecular dynamics study".
J. Chem. Soc. Perkin Trans 2000, 1315-1321.

120) M. Baaden, F. Berny, C. Madic, G. Wipff *
"M³⁺ lanthanide cation solvation by acetonitrile: the role of cation size, counterions and polarization effects investigated by molecular dynamics and quantum mechanical simulations".
J. Phys. Chem. A 2000, 104, 7659-7671.

119) V. P. Soloviev, A. Varnek, G. Wipff
"Modelling of ion complexation and extraction using substructural molecular fragments"
J. Chem. Information and Computer Sciences, 2000, 40, 847-858.

118) S Durand, J.-P. Dognon, C. Rabbe and G. Wipff * "Lanthanide and alkaline-earth complexes of EDTA in water: a molecular dynamics study of structures and binding selectivities".
J. Chem. Soc. Perkin Trans 2000, 705-714.

117) R. Schurhammer, V. Erhart, L. Troxler and G. Wipff * "Interaction of M³⁺ lanthanide cations with phosphoryl containing (alkyl)₃PO versus (alkyl-O)₃PO ligands: steric effects are more important than basicity effects."
J. Chem. Soc. Perkin Trans 1999, 2423-2432.

116) M. Baaden, F. Berny, N. Muzet, L. Troxler and G. Wipff * "Interfacial Features of Assisted Liquid-Liquid Extraction of Uranyl and Cesium Salts: A Molecular Dynamics Investigation"
In Calixarene Molecules for Separations, G. Lumetta, R. Rogers and A. Gopolan Ed., ACS Symposium series 757; ACS, Washington DC, pp. 71-85, 2000.

115) Christian Boehme and Georges Wipff *
Dithiophosphinate complexes of trivalent lanthanide cations: the consequences of counterions and coordination number for binding energies and selectivity.
A theoretical study.
Inorg. Chem. 1999, 38, 5734-5741.

114) A. Varnek, G. Wipff *, A. Bilyk, J. Harrowfield
Molecular Dynamics and free energy perturbation studies of Ca²⁺ / Sr²⁺ complexation of the macrocyclic ionophores DOTA and TETA in water.
J. Chem. Soc. Dalton Trans. 1999, 23, 4155-4164.

113) P. Beudaert, V. Lamare, J.-F. Dozol, L. Troxler and G. Wipff*
"Molecular dynamics simulations on europium nitrate complexes with neutral organophosphorus ligands: what governs the stoichiometry and extractability of the complex ?" J. Chem. Soc. Perkin Trans 1999, 2515-2534.

112) P. Beudaert, V. Lamare et G. Wipff
"Peut-on prévoir la stoechiométrie des complexes du nitrate d'europium avec des extractants organophosphorés neutres ?"
CEA Rapport scientifique 1998, CEA-5-5835, ISSN 0429 - 3460, 1999, 50-55

111) Rachel Schurhammer and Georges Wipff *
"About the TATB assumption: effect of charge reversal on transfer of large spherical ions from aqueous to non-aqueous solvents and on their interfacial Behaviour"
J. Mol. Struct. THEOCHEM 2000, 500/123, 139-155.

110) F. Berny, R. Schurhammer and G. Wipff *
"Distribution of hydrophilic vs amphiphilic vs hydrophobic ions at a liquid-liquid interface: a molecular dynamics investigation".
Inorg. Chim. Acta; Special Issue 330-332, 2000, 384-394.

109) M. Baaden, F. Berny and G. Wipff *
"The chloroform / TBP / aqueous nitric acid interfacial system: a molecular dynamics Investigation"
J. Mol. Liquids 2001, 90, 3.

108) B. Lambert, V. Jacques, A. Shivanyuk, S. E. Matthews, A. Tunayar, M. Baaden, G. Wipff, V. Böhmer, J.-F. Desreux
"Calix[4]arenes as selective extracting agents. A NMR dynamic and conformational investigation of the Lanthanide(III) and Thorium(IV) complexes"
Inorg. Chem. 2000, 39, 2033-2041

107) A. Varnek, T. Volkova, O. M. Petrukhin, G. Wipff
"Switching the Ca²⁺ / Ba²⁺ into Ca²⁺ / Ba²⁺ potentiometric selectivities of podants with phosphoryl-containing terminal groups. A molecular modelling study."
J. Inclus. Phenom. Macrocyclic Chem. 2000, 37, 407-421

106) A. Varnek and G. Wipff *
"Molecular Modelling in Solvent Extraction: Ionophores in Pure Solutions and at a Liquid- Liquid Interface", Solvent Extraction and Ion Exchange, 1999, 17, 1493-1505.

105) M. Baaden, F. Berny, C. Boehme, N. Muzet, R. Schurhammer and G. Wipff *
"Interaction of trivalent lanthanide cations with phosphoryl derivatives, amide, pyridine, triazine and anisole ligands: a quantum mechanics study."
J. Alloys Compounds, 2000, 303-304, 104-111

104) Christian Boehme and Georges Wipff *
"Thiophosphoryl-complexes of trivalent lanthanide cations: importance of counterions and stoichiometry for binding energies. A theoretical study"
J. Phys. Chem. A, 1999, 103, 6023-6029

103) R. Schurhammer and G. Wipff *
"About the TATB hypothesis: Solvation of the Asf₄⁺ and Bf₄^- Ions and their Tetrahedral and Spherical Analogues in Aqueous / Non-Aqueous Solvents and at a Water - Chloroform Interface"
New J. Chem. 1999, 23, 381-391

102) L. Troxler, M. Baaden, V. Böhmer and G. Wipff *
"Complexation of M³⁺ lanthanide cations by calix[4]arene-CMPO ligands: a molecular dynamics study in methanol solution and at a water / chloroform interface."
Supramol. Chem., 2000, 12, 27-51.

101) F. Arnaud-Neu, S. Barboso, F. Berny, A. Casnati, N. Muzet, A. Pinalli, R. Ungaro, M.J. Schwing-Weill, G. Wipff
"Modulation of cation binding in calix[4]arene amides: complexation and extraction experiments and molecular modeling studies".
J. Chem. Soc. Faraday Trans 2, 1999, 1727-1738.

100) F. Berny, N. Muzet, L. Troxler, A. Dedieu, and G. Wipff *
"Interaction of M³⁺ lanthanide cations with amide, pyridine and phosphoryl O=PPh₃ ligands: a quantum mechanics study".
Inorg. Chem. 1999, 38, 1244-1252.

99) A. Varnek and G. Wipff
"Molecular Modelling in Solvent Extraction", XI^th Russian National Conference on Solvent Extraction; Moscou; 1998.

98) A. Harriman, M. Hissler, P. Jost, G. Wipff and R. Ziessel
"Conformational Control of Intramolecular Electron Transfer in Calix[4]quinones and their Cationic Complexes."
J. Am. Chem. Soc. 1999, 121, 14-27.

97) M. Hissler, A. Harriman, P. Jost, G. Wipff and R. Ziessel
"Electrostatic Control of Electron Transfer in Calix[4]diquinones Bearing an Appended Chromophore"
Angew. Chem. Int. Ed. J. 1998, 37, 3249-3252. Angew. Chem. 1998, 110, 3439-3442.

96) A. Varnek;, B. Dietrich, G. Wipff; J.-M. Lehn, E. V. Boldyreva,
"Supramolecular Chemistry": Computer Assisted Instruction in §Undergraduate and Graduate Chemistry Courses"
J. Chemical Education, 2000, 77, 222-226.

95) V. Nazarenko, V. E. Baulin, J. D. Lamb, T. Volkova, A. Varnek, G. Wipff *
"Solvent extraction of metal picrates by phosphoryl-containing podants"
Solvent Extraction and Ion Exchange 1999, 17, 495-523.

94) N. Muzet, E. Engler, G. Wipff *
"Demixing of Binary Water- Chloroform Mixtures containing Ionophoric Solutes and
Ion Recognition at a Liquid-Liquid Interface: a Molecular Dynamics Study.
J. Phys. Chem. 1998, 102, 10772-10788.

93) F. Berny, N. Muzet, L. Troxler, G. Wipff *
"Simulations of liquid-liquid interfaces: A key border in Supramolecular Chemistry " in "Supramolecular Science: where it is and where it is going " ", NATO ARW, Lerici, Kluwer Acad Pub., R. Ungaro et E. Dalcanale Ed., Dordrecht, 1999, 95-125.

92) L. Troxler, J.M. Harrowfield and G. Wipff *
"Do Picrate Anions "Attract Each Other" in Solution ? Molecular Dynamics Simulations in Water and in Acetonitrile Solutions.
J. Phys. Chem. 1998, 102, 6821-6830.

91) G. Wipff
"Interfaces liquide-liquide: Un terrain de rencontre entre ions, extractants, surfactants, . .. et autres espèces. Modélisation et expérience sur ordinateur".
Lettre des Sciences Chimiques du CNRS, mai 1998, 66, 22-26.

90) F. Berny, N. Muzet, R. Schurhammer, L. Troxler, G. Wipff *
"MD simulations on ions and ionophores at A liquid-liquid interface: from adsorption to recognition" in "Current Challenges in Supramolecular Assemblies", NATO ARW, Athens, G. Tsoucaris Ed., Kluwer Acad Pub., Dordrecht, 1998, 221-248

89) V. P. Solov'ev, V. E. Baulin, N. N. Strakhova, V. P. Kazachenko, V. K. Belsky, A. Varnek, T. A. Volkova, G. Wipff *.
"Complexation of phosphoryl-containing mono-, bi- and tri-podands with alkali cations in acetonitrile. Structure of the complexes and binding selectivity."
J. Chem. Soc. Perk. Trans 2, 1998, 1489-1498.

88) F. Hutschka, A. Dedieu*, L. Troxler, G. Wipff *
studies on the UO₂²⁺ and Sr²⁺ complexation by phosphoryl containing O=PR₃ ligands: QM ab initio calculations in the gas phase and MD FEP calculations in aqueous solution".
J. Phys. Chem. 1998, 102, 3773-3781

87) A. Varnek, Severine Helissen, G. Wipff* and A. Collet
"Van der Waals Host-Guest Complexes: Can one Predict Complexation Selectivity of Neutral Guests by a Cryptophane ? MD-FEP Studies in the Gas Phase and in Chloroform Solution.
J. Comput. Chem. 1998, 19, 820-832

86) L. Troxler, A. Dedieu, F. Hutschka, G. Wipff *
"Complexation of Ln³⁺ lanthanide cations with phosphoryl containing O=PR₃ ligands: a quantum mechanics study.
J. Mol. Struct. THEOCHEM 1998, 431, 151-163.

85) M. Lauterbach, E. Engler, N. Muzet, L. Troxler and G. Wipff *
"Migration of Ionophores and Salts through a Water- Chloroform Liquid-Liquid Interface: Computer MD-PMF Investigations".
J. Phys. Chem. 1998, 102, 245-256

84) M. Lauterbach, A. Mark, W. van Gunsteren and G. Wipff *
Liquid-liquid ion extraction: Influence of the water content of the organic phase on the ion extraction selectivity. A MD and FEP study of calix[4]crown-6 alkali cation complexes in binary chloroform-water mixtures.
Gazzetta Chim. Acta 1997, 127, 699-708.

83) L. Troxler and G. Wipff *
"Interfacial behaviour of ionophoric systems: Molecular dynamics studies on 18-crown- 6 and its complexes at the water - chloroform interface"
Analytical Sciences, 1998, 14, 43-56

82) M. Lauterbach, A. E. Mark, G. Wipff, W.F. van Gunsteren *
"Molecular dynamics simulation of liquid methanol and binary liquid methanol - water mixtures"
J. Phys. Chem. 2001, 000

81) P. Beudaert, V. Lamare, J.-F. Dozol, L. Troxler, G. Wipff *
"Theoretical studies on TBP: MD simulations in vacuo, in water, and at a water/ chloroform interface" Solvent Extraction and Ion Exchange 1998, 16, 597-618

80) G. Uhlrich, R. Ziessel, I. Manet, M. Guardigli, N. Sabbatini, F. Fraternali, G. Wipff
"Calix[4]arene Podants and Barrelands Incorporating 2,2'-Bipyridine Moieties and their Lanthanide Complexes: Luminescence Properties" Chem. Eur. J. 1997, 3, 1815-1822

79) F. Fraternali and G. Wipff *
"Binding of NR₄⁺ Ammonium Ions by a Bridged Calix[6]arene in Chloroform. A MD Investigation."
Anales de Quimica,International Ed. 1997, 93, 376-384

78) F. Fraternali and G. Wipff *
" A molecular dynamics study of the complexation of luninescent cations by encapsulating ligands with bipyridine units"
J. Phys. Org. Chem. 1997, 10, 292-304.

77) F. Fraternali and G. Wipff *
"Interaction of the t-butyl-calix[4]arene anion with ammonium cations in acetonitrile: host-guest complexes or exo counterions ? A molecular dynamics investigation"
J. Inclus. Phenom. Mol. Recognition 1997, 28? 63-78.

76) J.-F. Dozol, F. Lopez Callahora, A. McKervey, V. Böhmer, R. Ungaro, M.-J. Schwing, F. Arnaud, D. Reinhoudt, G. Wipff
"New macrocylic extractants for radioactive waste management", 4th European Conference on Management and Disposal of Radioactive Waste, T. McMenamin Ed., European Commission Publ. 1997, 104-118.

75) R. Ungaro, J. F. Dozol, F. Arnaud, M.-J. Schwing, G. Wipff, D. N. Reinhoudt
"A new calixcrown extractant selective for caesium: synthesis, extraction, transport and molecular modeling.", 4th European Conference on Management and Disposal of Radioactive Waste, T. McMenamin Ed. European Commission Publ. 1997. 119-133.

74) A. Varnek, L. Troxler and G. Wipff *
"Adsorption of ionophores and of their cation complexes at the Water / Chloroform interface: a MD study of the 222 cryptand and of Phosphoryl-containing podants"
Chem.Eur.J. ,1997, 3, 552 - 560

73) R. Coquet, L. Troxler, G. Wipff *
"The STATIS method: characterization of conformational states of flexible molecules from MD simulations in solution"
J. Mol. Graphics 1996, 14, 206-212.

72) E. Engler and G. Wipff *
"MD-DRAW software. Display of dynamic structures from MD simulations"
in "Crystallography of supramolecular componds", NATO ASI Series, G. Tsoucaris Ed. , Kluwer, Dordrecht, 1996, p. 471-476

71) A. Varnek, E. Engler, M. Lauterbach, L. Troxler, G. Wipff *
"Display of dynamic structures from MD simulations in Aqueous / Non aqueous Solutions. Comparison with X-ray structures" in "Crystallography of supramolecular compounds", NATO ASI Series, G. Tsoucaris Ed. , Kluwer, Dordrecht, 1996, p. 465-470.

70) M. Lauterbach and G. Wipff *
"Liquid-Liquid Extraction of Alkali Cations by Calix[4]crown Ionophores: a MD FEP Study in Pure Chlorofrom and at the Water / Chloroform Interface". in "Physical Supramolecular Chemistry", NATO ASI series, L. Echegoyen and A. Kaifer, Ed., Kluwer, Dordrecht, 1996, 65-102.

69) N. Muzet, G. Wipff *, A. Casnati, L. Domiano, R. Ungaro, F. Ugozzoli
"Alkaline Earth and Uranyl Cation Complexes of a Calix[4]arene-tetraamide: MD and FEP Simulations in Aqueous and Acetonitrile Solutions and X-Ray Structure of its Sr(Picrate)₂ Complex".
J. Chem. Soc. Perk. Trans 2, 1996, 1065-1075.

68) P. Guilbaud and G. Wipff *
"MD Simulations on UO₂²⁺ and Sr²+ Complexes with CMPO derivatives in Aqueous Solution and at a Water / Chloroform Interface".
New J Chem.1996, 20, 631-642.

67) P. Guilbaud and G. Wipff *
"Force Field representation of the Uranyle cation UO₂²⁺ from Free Energy MD Simulations in water. Tests on its 18-crown-6 and NO₃^- adducts and on its calix[4]arene⁶- complex."
J. Mol. Struct. THEOCHEM 1996, 366, 55-63.

66) A. Varnek, G. Wipff *
"Theoretical Calculations of Extraction Selectivity. Alkali Cation Complexes of Calix[4]-bis-crown6 in Pure Water, Chloroform and at the Water/Chloroform Interface."
J. Comput. Chem. 1996, 17? 1520-1531

65) A. Varnek, C. Sirlin and G. Wipff *
"Interaction of the t-butyl-calix[4]arene anion with alkali cations in vacuo, in water, in acetonitrile and in chloroform: host-guest complexes or exo counterions ? Molecular dynamics and free energy computer investigations on the Cs⁺ binding affinity" in "Crystallography of supramolecular componds", NATO ASI Series, G. Tsoucaris Ed. , Kluwer, Dordrecht, 1996, p. 67-100.

64) A. Varnek, G. Wipff *
"Solvent and Counterion effects on the Na⁺ / Cs⁺ Complexation Selectivity by Conformationally locked Calix[4]bis-crown ligands: MD and FEP Studies in Water, Methanol, Acetonitrile and Chloroform Solutions."
J. Mol. Struct. THEOCHEM 1996,363, 67.

63) G. Wipff *, E. Engler, P. Guilbaud, M. Lauterbach, L. Troxler, A. Varnek
"MD Simulations on Ionophores at a Water - Chloroform Interface. Part I - Calix[4]arenes Uncomplexed and the 222 Cryptand . "
New J. Chem. 1996, 20, 411-426.

62) R. Abidi, M. V. Baker, J. M. Harrowfield, D. S.-C. Ho, W. R. Richmond, B. W. Skelton, A. H. White, A. Varnek, G. Wipff *
"Complexation of p-t-butyl-calix[4]arene anion with alkali metal cations in polar, non-aqueous solvents: experimental and theoretical studies. "
Inorg. Chim. Acta 1996,246, 275-286.

61) M. Lauterbach and G. Wipff *
"Complexation of alkali cations by calix[4]crown Ionophores: Conformation and Solvent Dependent Na⁺ / Cs⁺ binding selectivity"
Supramolecular Chemistry 1995, 6, 187-207.

60) A. Varnek, A.S. Glebov, G. Wipff *, D. Feil
"An Application of the Miertus-Scrocco-Tomasi Solvation Model in Molecular Mechanics and Dynamics Simulations".
J. Comput. Chem. 1995, 16, 1-19

59) L. Troxler and G. Wipff *
"MD Studies on a Soft Anion in Water and in Non-Aqueous Solvent: Solvation, Interactions with Li⁺, K⁺ and Cs⁺ and with the 18-crown-6 K⁺ Complex".
Amer. Institute Phys. , Proceedings of the ECC1 conference, Nancy, 1994. , 325-336.

58) G. Wipff
"Computational Approaches in Supramolecular Chemistry", NATO ASI Series, G. Wipff Ed. , Kluwer, 1994 , 531 pages.

57) G. Wipff
"Modélisation et Simulations en Chimie Supramoléculaire"
Images de la Recherche, Systèmes Moléculaires Organisés, CNRS, 1994, pp. 247-250

56) G. Wipff * and L. Troxler
"Molecular Dynamics Simulations on Synthetic Ionophores and on their Cation Complexes: Comparison of Aqueous /Non-Aqueous Solvents." In "Computational Approaches in Supramolecular Chemistry", NATO ASI Series, G. Wipff Ed. , Kluwer, 1994 pp 319-348.

55) L. Troxler, G. Wipff *
"Conformation and Dynamics of 18-crown-6, the 222 Cryptand and their Cation complexes in Acetonitrile Studied by MD Simulations."
J. Amer. Chem. Soc. 1994, 116, 1468-1480

54) P. Guilbaud, G. Wipff *
"Selective Complexation of UO₂²⁺ by the Calix[6]arene^6- Anion: Structure and Hydration Studied by Molecular Dynamics in Solution. J. Inlus. Phenom. Mol. Recognition Inclus. Phenom. 1993,16, 169-188

53) A. Varnek, G. Wipff *
"Importance of Solvent Effect on Ligand Wrapping around a Cation: a MD study of p-tert-butylcalix[4]arene tetramide in Acetonitrile."
J. Phys. Chem. 1993, 97, 10840-10848

52) P. Guilbaud, A. Varnek, G. Wipff *
"A MD Study of p-tert-butylcalix[4]arene tetramide and its Complexes with Neutral and Cationic Guests. Importance of Solvation on Structures and Stabilities."
J. Amer. Chem. Soc. 1993,115, 8298-8312

51) P. Guilbaud, G. Wipff *
"Hydration of UO₂²⁺ Cation and its NO₃^- and 18-crown-6 Adducts Studied by Molecular Dynamics Simulations."
J. Phys. Chem. 1993, 97, 5685-5692

50) G. Wipff
"The importance of Accurate Structure Determination in Organic Chemistry", Int. Un. Crystall. Monograph Crystall.1992 , 1, 379-411

G. Wipff * and S. Boudon
"The importance of Accurate Structure Determination in Organic Chemistry", in Accurata Molecular Strctures. Their determination and importance, A. Domenocano and I. Hargittai Ed. Oxford University Press, 1992.

49) J. Gao, S. Boudon, G. Wipff *
"Ab initio and crystal structure analysis of like-charged ion pairs.
J. Amer. Chem. Soc. 113, 9610 (1991).

48) G. WIPFF *
"Molecular Modeling Studies on Molecular Recognition: Crown ethers, Cryptands and Cryptates. From Static Models in vacuo to Dynamical Models in Solution."
J. Coord. Chem. B, ,7-37 (1992).

47) S. BOUDON and G. WIPFF *
"How important is water in the preorganization of polyammonium host molecules ?"
Advances on Biomolecular Simulations. Strasbourg; Troyanovsky ed.mars 1991.

46) P. AUFFINGER and G. WIPFF *
"Quantitative Studies on Molecular Recognition: Free energy Perturbation Simulations on M⁺/222 cryptates in water and in Methanol". Advances on Biomolecular Simulations. Strasbourg; Troyanovsky ed.mars 1991.
J. Chim. Phys. 88, 2525-2543 (1991).

45) P. AUFFINGER and G. WIPFF
"Molecular Dynamics Simulations on the Protonated 222,H⁺ and 222,2H⁺ cryptands in water: endo versus exo conformations."
J. Inclusion Phenomena , 11, 71 (1991).

44) S. BOUDON, A. DECIAN, J. FISCHER, M. W. HOSSENI, J.-M. LEHN and G. WIPFF *
"Structural and Anion Coordination Features of Macrocyclic Polyammonium Cations in the Solid, Solution, and Computational Phases."
J. Coord. Chem. , 23, 113 (1991).

43) P. AUFFINGER and G. WIPFF *
"Hydration of the Bicyclic 222 Cryptand and 222 Cryptates studied by Molecular Dynamics Simulations."
J. Amer. Chem. Soc. 113, 5976-5988 (1991).

42) S. BOUDON and G. WIPFF
"Free energy calculations involving NH₄⁺ in water."
J. Comput. Chem. , 12, 42-51(1991).

41) S. BOUDON and G. WIPFF
"Conformational analysis of Protonated Ethylenediamine in the gas phase."
Theochem 228, 61 (1991).

40) S. BOUDON, G. WIPFF and B. MAIGRET
"Monte Carlo Simulations on the Like-Charged Guanidinium-Guanidinium ion pair in Water."
J. Phys. Chem. 94, 6056 (1990).

39) S. BOUDON and G. WIPFF
"Monte Carlo Simulations on the Acetate-Guanidinium Ion Pair in Water." in "Modelling of Molecular Structures and properties." Proceedings of an international meeting. Nancy, France 11-15 sep.1989,
J.-L. Rivail Ed., Elsevier 1990, page 203.

38) G. WIPFF
"Conformational Studies on Macrocyclic Receptors and on their Substrate Complexes." in "Modelling of Molecular Structures and properties.",
J.-L. Rivail Ed., Elsevier 1990, page 143.

37) P. AUFFINGER and G. WIPFF *
"High Temperature Simulated Annealed Molecular Dynamics as a tool for conformational sampling: a test case on the bicyclic 222 cryptand.",
J. Comput. Chem. ,11, 19 (1990).

36) G. WIPFF and J.M. WURTZ
" The Macrocyclic Receptors SC24, SC24, nH⁺ and their Cryptates : Molecular Mechanics and Molecular Dynamics Studies"
New J. Chem. ,13,807 (1989).

35) M. COTRAIT, M.KREISSLER, J.M. LEHN, B. MAIGRET and G.WIPFF
"Computational Simulations of the Conformational Behavior of RGDS Fragments of the Adhesive Proteins",
Soumis pour publication à J. Mol. Biol.

34) J.-L. GUERRIER, B. MAIGRET and G.WIPFF
"The Deflation Sphere Approach for the Computerized Visualisation of Smooth Molecular Surfaces",
J. Comput. Graphics 1989, 000.

33) G. WIPFF, D. GEHIN and P. KOLLMAN
"The Anchoring of Ammonium Cations to an 18-Crown-6 Binding Site : A Molecular Mechanics and Dynamics Study",
J. Am. Chem. Soc. 111,3011(1989).

32) G. WIPFF and J.-M. WURTZ,
"Dynamic Views of Macrocyclic Receptors",
in "Transport Through Membrane : Carriers, Channels and Pumps", B. Pullman Editor, Reidel (1988).

31) T.P. LYBRAND, J.A. McCAMMON and G. WIPFF,
"Theoretical Calculations of Relative Binding Affinity in Host-Guest Systems",
Proc. Natl. Acad. Sci. USA 83, 833 (1986).

30) G. RANGHINO, S. ROMANO, J.-M. LEHN and G. WIPFF,
"Monte Carlo Study of the Conformation-Dependent Hydration of the 18-Crown-6 Macrocycle",
J. Am. Chem. Soc. 107, 7873 (1985).

29) G. WIPFF and P.A. KOLLMAN
"Molecular Mechanical Calculations on a Macrocyclic Receptor : The (222) Cryptand and its Alkali Complexes",
Nouv. J. Chim. 9, 457 (1985).

28) P.A. KOLLMAN, G. WIPFF and V. CHANDRA SINGH
"Molecular Mechanics Studies of Inclusion of Alkali Cations into Anisole Spherands",
J. Am. Chem. Soc. 107, 2212 (1985).

27) G. WIPFF, P.A. KOLLMAN and J.-M. LEHN
"Macrocyclic Receptor Chemistry : Experimental and Theoretical Studies on Molecular Recognition", Proceedings of the XIII° Congress of the Theoretical Chemists of Latine Expression, Elsevier Scientific Publ. Co.,
J. Mol. Struct. 93, 153 (1983).

26) P. WEINER, S. PROFETA, G. WIPFF, T. HAVEL, J.D. KUNTZ, R. LANGRIDGE and P.A. KOLLMAN
"A Distance Geometry Study of Ring Systems : Application to Cyclooctane, 18-Crown-6, Cyclododecane and Androstanedione",
Tetrahedron 39, 1113 (1983).

25) G. WIPFF, A. DEARING, P. WEINER, J. BLANEY and P. KOLLMAN
"Molecular Mechanics Studies of Enzyme-Substrate Interactions : The Interaction of D and L Tryptophanamide with α-chymotripsin",
J. Am. Chem. Soc. 105, 997 (1983).

24) M.K. KAYSER and G. WIPFF
"Metal Hydride Reductions of Unsymmetrical Cyclic Anhydrides. The Importance of the Antiperiplanar Effect onf the Regioselectivity of these Reactions",
Can. J. Chem. 60, 1192 (1982).

23) G. WIPFF, P. WEINER and P. KOLLMAN
"A Molecular Mechanics Study of 18-Crown-6 and its Alkali Complexes : An Analysis of Structural Flexibility, Ligand Specificity and the Macrocyclic Effect",
J. Am. Chem. Soc. 104, 3249 (1982).

22) J.-M. LEHN, G. WIPFF and J. DEMUYNCK
"An ab initio Study of Stereoelectronic Effects in Zn(OH)₄^2- and Zn(OH)₂ model complexes",
Chem. Phys. Lett. 76, 344 (1980).

21) G. WIPFF and K. MOROKUMA
"Non-planarity fo π Systems. An ab initio Study of Norbornene and Norbornadiène",
Tet. Lett. 21, 4445 (1980).

20) K. MOROKUMA and G. WIPFF
"Theoretical Evidence for Intramolecular Hydrogen Bonding in 7-Norbornenol",
Chem. Phys. Lett. 74, 400 (1980).

19) A. SOLLADIE-CAVALLO and G. WIPFF
"Importance de la Conformation des Complexes XC₆H₅Cr(CO)₃ pour la Régiosélectivité d'Additions Nucléophiles sur le Cycle Aromatique"
Tet. Lett. 21, 3057 (1980).

18) C.W. JEFFORD, V.d.L. HEROS, J.-C.E. EHRET and G. WIPFF
"The Role of Entropic and Electronic Factors in Controlling Homo-1,4 Addition of Dihalocarbenes to Norbornadiene-Type Molecules",
Tet. Lett. 21, 1629 (1980).

17) J._M. LEHN and G. WIPFF
"Long-Range Stereoelectronic Effects in beta-halo Anions. A Theoretical Study",
Tet. Lett. 21, 159 (1980).

16) J.-M. LEHN and G. WIPFF
"Reactivity and Stereoelectronic Control in Acid and Base Catalysis of Amide Hydrolysis. A. Theloretical Study",
J. Am. Chem. Soc. 102, 1347 (1980).

15) J.-M. LEHN and G. WIPFF
"The role of Entropic and Electronic Factors in Controlling Homo-1,4 Addition of Dihalocarbens to Norbornadiene-Type Molecules",
Tet. Lett. 21, 1629 (1980).

14) G. WIPFF
"Acide Catalysed Hydrolysis of Acetals and Orthoesters Facilitated by Stereoelectronic Effects. An ab initio Study",
Tet. Lett. 35, 3269 (1978).

13) R. JOST, J. SOMMER and G. WIPFF
"Protonated Carbonyl and α-Halo carbonyl Compounds. Intramolecular Hydrogen Bonding and the Stereoisomerisation Process. An ab initio Study",
Nouv. J. Chem. 2, 63 (1978).

12) J.-M. LEHN and G. WIPFF
"Stereoelectronic Properties, Stereospecificity and Stabilization of α-Seleno Carbanions. An ab initio Study",
Helv. Chim. Acta 60,1239 (1977).

11) J.-M. LEHN and G. WIPFF
"Stereoelectronic Properties and Stabilization of α-Oxa and α-Thia Carbanions",
J. Am. Chem. Soc. 98, 7498 (1976).

10) J.-M. LEHN and G. WIPFF
"Stereoelectronic Effects in Phosphoric Acid and Phosphate Esters",
Chem. Comm. 1975, 800.

9) H.B. BURGI, J.D. DUNITZ, J.-M. LEHN and G. WIPFF
"Stereochemistry of Reaction Paths at Carbonyl Centres"
Tetrahedron: Revue du Centenaire Le Bel Van't Hoff 30, 1563 (1974).

8) J.-M. LEHN and G. WIPFF
"Stereoelectronic Properties of Tetrahedral Species Derived from Carbonyl Groups. Ab initio Study of the Hydroxymethanes",
Helv. Chim. Acta 57, 493 (1974).

7) J.-M. LEHN and G. WIPFF
"Stereoelectronic Properties and Reactivity of the Tetrahedral Intermediate in Amide Hydrolysis : Non Empirical Study of Amino-dihydroxymethane and Relation to Enzyme Catalysis",
J. Am. Chem. Soc. 96, 4048 (1974).

6) H.B. BURGI, J.-M. LEHN and G. WIPFF
"An ab initio Study of Nucleophilic Addition to a Carbonyl Group"
J. Am. Chem. Soc. 96, 1956 (1974).

5) J.-M. LEHN and G. WIPFF
"The Electronic Structure of Bicyclo(2.2.1)Heptane and of Bicyclo(2.2.2)Octane",
Theoret. Chim. Acta 33, 43 (1974).

4) J.-M. LEHN and G. WIPFF
"Theoretical Study of Proton. Approach towards Strained Hydrocarbon Molecules",
Chem. Comm. 747 (1973).

3) J.-M. LEHN and G. WIPFF
"The Electronic Structure of Bicyclo(2.1.1)Hexane",
Theoret. Chim. Acta 28,223 (1973).

2) J.-M. LEHN and G. WIPFF
"The Electronic Structure of Bicyclo(1.1.1)Pentane Systems",
Chem. Phys. Lett. 15,450 (1972).

1) G. WIPFF, U. WAHLGREN, E. KOCHANSKI and J.-M. LEHN
"Cyclooctatetraene and Related Systems. An ab initio SCF LCAO MO Study",
Chem. Phys. Lett. 11, 350(1971).