Publications
2020
• Kelber JB, Bensalah-Ledoux, A., Zahouani, S., Baguenard B., Schaaf, P., Chaumont A., Guy, S., Jierry, L., Reversible soft‐mechanochemical control of biaryl conformations through crosslinking in a 3D macromolecular network. Angewandte Chemie international Edition, 2020, https://doi.org/10.1002/anie.202010604
• Chaumont, A., Engler E., Schurhammer R., Is Charge Scaling Really Mandatory when Developing Fixed-Charge Atomistic Force Fields for Deep Eutectic Solvents? Journal of Physical Chemistry B, 2020, 124,33,7239-7250. https://doi.org/10.1021/acs.jpcb.0c04907
• Hu, J., Ward, J.S., Chaumont, A., Rissanen, K., Vincent, JM., Heitz, V., Jacquot de Rouville, HP., A Bis‐Acridinium Macrocycle as Multi‐Responsive Receptor and Selective Phase Transfer Agent of Perylene. Angewandte Chemie international Edition, 2020, https://doi.org/10.1002/anie.202009212
• Rodon Fores, J., Criado-Gonzalez, M., Chaumont A., Carvalho, A., Blanck, C., Schmutz, M., Boulmeidais, F., Schaaf, P., Jierry L., Autonomous Growth of a Spatially Localized Supramolecular Hydrogel with Autocatalytic Ability. Angewandte Chemie international Edition, 2020, https://doi.org/10.1002/anie.202005377
• Khalil, G., Barloy, L., Kyritsakas, N., Kauffmann, B., Chaumont, A., Henry, M., Mobian, P., Symmetry Decrease between Self-Assembled Circular TiO4N2-Based Helicates. European Journal of Inorganic Chemistry, 2020, https://doi.org/10.1002/ejic.202000531
• Scarpi-Luttenauer, M., Geminani, L., Lebrun, P., Kyritsakas, N., Chaumont A., Henry, M., Mobian, P., Bent 1,10-Phenanthroline Ligands within Octahedral Complexes Constructed around a TiO4N2 Core. Inorg. Chem. 2020, 59, 17, 12005–12016. https://doi.org/10.1021/acs.inorgchem.0c00915
• Criado-Gonzalez, M., Wagner, D., Fores, JR., Blanck, C., Schmutz, M., Chaumont, A., Rabineau, M., Schlenoff, JB., Fleith, G., Combet, J., Schaaf, P., Jierry, L., Boulmedais, F., Supramolecular Hydrogel Induced by Electrostatic Interactions between Polycation and Phosphorylated-Fmoc-Tripeptide. Chemistry of Materials 2020, 32,5, 1946-1956. https://doi.org/10.1021/acs.chemmater.9b04823
• Zydziak, N.; Iqbal, M. H.; Chaumont, A.; Combes, A.; Wasielewski, E.; Legros, M.; Jierry, L.; Lavalle, P.; Boulmedais, F.; Chan-Seng, D., Unexpected aqueous UCST behavior of a cationic comb polymer with pentaarginine side chains. European Polymer Journal 2020, 125, 109528. https://doi.org/10.1016/j.eurpolymj.2020.109528
2019
• Rodon Fores, J.; Criado-Gonzalez, M.; Chaumont, A.; Carvalho, A.; Blanck, C.; Schmutz, M.; Serra, C. A.; Boulmedais, F.; Schaaf, P.; Jierry, L., Supported Catalytically Active Supramolecular Hydrogels for Continuous Flow Chemistry. Angewandte Chemie International Edition 2019, 58(2), 18817. https://doi.org/10.1002/anie.201909424
• Martín, C.; Jun, G.; Schurhammer, R.; Reina, G.; Chen, P.; Bianco, A.; Ménard‐Moyon, C., Enzymatic Degradation of Graphene Quantum Dots by Human Peroxidases. Small 2019, 15 (52), 1905405. https://doi.org/10.1002/smll.201905405
• Macker, E.; Barloy, L.; Chaumont, A.; Kyritsakas, N.; Vincent, B.; Henry, M.; Mobian, P., Evaluation of the stereoselectivity for titanium(IV)-based coordination entities induced by the enantiopure diphenylethene-1,2-diamine ligand. Inorganica Chimica Acta 2019, 498. https://doi.org/10.1016/j.ica.2019.119119
• Guilbaud-Chéreau, C.; Dinesh, B.; Schurhammer, R.; Collin, D.; Bianco, A.; Ménard-Moyon, C., Protected Amino Acid–Based Hydrogels Incorporating Carbon Nanomaterials for Near-Infrared Irradiation-Triggered Drug Release. Acs Applied Materials & Interfaces 2019, 11 (14), 13147. https://doi.org/10.1021/acsami.9b02482
• Godde, B.; Jouaiti, A.; Mauro, M.; Marquardt, R.; Chaumont, A.; Robert, V., The Motion of an Azobenzene Light‐Controlled Switch: A Joint Theoretical and Experimental Approach. ChemSystemsChem 2019, 1 (3). https://doi.org/10.1002/syst.201900003
• Fonseca, J. D.; Marcos, P. M.; Ascenso, J. R.; Michel, S.; Hubscher-Bruder, V.; Schurhammer, R., Extraction and complexation of lanthanide ions by dihomooxacalix[4]arene and calix[4]arene tetraketone derivatives: An experimental and molecular dynamics investigation. Comptes Rendus Chimie 2019, 22 (9-10), 639. https://doi.org/10.1016/j.crci.2019.09.005
2018
• Schurhammer, R.; Wipff, G., Formation of Aqueous Biphasic Systems with an Ionic Liquid Induced by Metallic Salts: Nanoscopic Views from Molecular Dynamics Simulations. Journal of Physical Chemistry B 2018, 122 (44), 10143. https://doi.org/10.1021/acs.jpcb.8b06193
• Bergtold, C.; Hauser, D.; Chaumont, A.; El Yakhlifi, S.; Mateescu, M.; Meyer, F.; Metz-Boutigue, M. H.; Frisch, B.; Schaaf, P.; Ihiawakrim, D.; Ersen, O.; Monnier, C. A.; Petri-Fink, A.; Rothen-Rutishauser, B.; Ball, V., Mimicking the Chemistry of Natural Eumelanin Synthesis: The KE Sequence in Polypeptides and in Proteins Allows for a Specific Control of Nanosized Functional Polydopamine Formation. Biomacromolecules 2018, 19 (9), 3693. https://doi.org/10.1021/acs.biomac.8b00818
2017
• Vigier-Carriere, C.; Wagner, D.; Chaumont, A.; Durr, B.; Lupattelli, P.; Lambour, C.; Schmutz, M.; Hemmerle, J.; Senger, B.; Schaaf, P.; Boulmedais, F.; Jierry, L., Control of Surface-Localized, Enzyme-Assisted Self-Assembly of Peptides through Catalyzed Oligomerization. Langmuir 2017, 33 (33), 8267. https://doi.org/10.1021/acs.langmuir.7b01532
• Jiménez-Lozano, P.; Solé-Daura, A.; Wipff, G.; Poblet, J. M.; Chaumont, A.; Carbó, J. J., Assembly Mechanism of Zr-Containing and Other TM-Containing Polyoxometalates. Inorganic Chemistry 2017, 56 (7), 4148. https://doi.org/10.1021/acs.inorgchem.7b00096
2016
• Zahouani, S.; Chaumont, A.; Senger, B.; Boulmedais, F.; Schaaf, P.; Jierry, L.; Lavalle, P., Stretch-Induced Helical Conformations in Poly(L-lysine)/Hyaluronic Acid Multilayers. Acs Applied Materials & Interfaces 2016, 8 (24), 14958. https://doi.org/10.1021/acsami.5b08302
• Yuan, M.; Tanabe, I.; Bernard-Schaaf, J.-M.; Shi, Q.-Y.; Schlegel, V.; Schurhammer, R.; Dowben, P. A.; Doudin, B.; Routaboul, L.; Braunstein, P., Influence of steric hindrance on the molecular packing and the anchoring of quinonoid zwitterions on gold surfaces. New Journal of Chemistry 2016, 40 (7), 5782. https://doi.org/10.1039/c5nj03251b
• Miao, C. R.; Khalil, G.; Chaumont, A.; Mobian, P.; Henry, M., Identification of Zr(IV)-based architectures generated from ligands incorporating the 2,2 '-biphenolato unit. Dalton Transactions 2016, 45 (19), 7998. https://doi.org/10.1039/c6dt00471g
• Khalil, G.; Orvain, C.; Fang, L.; Barloy, L.; Chaumont, A.; Gaiddon, C.; Henry, M.; Kyritsakas, N.; Mobian, P., Monomeric Ti(iv)-based complexes incorporating luminescent nitrogen ligands: synthesis, structural characterization, emission spectroscopy and cytotoxic activities. Dalton Transactions 2016, 45 (47), 19072. https://doi.org/10.1039/c6dt03477b
• Chaumont, C.; Chaumont, A.; Kyritsakas, N.; Mobian, P.; Henry, M., Titanium oxo-clusters derivatized from the Ti10O12(cat)(8)(py)(8) complex: structural investigation and spectroscopic studies of light absorption. Dalton Transactions 2016, 45 (21), 8760. https://doi.org/10.1039/c6dt00632a
• Capdevila-Cortada, M.; Ribas-Arino, J.; Chaumont, A.; Wipff, G.; Novoa, J. J., Formation of Long, Multicenter π-[TCNE]22− Dimers in Solution: Solvation and Stability Assessed through Molecular Dynamics Simulations. Chemistry – A European Journal 2016, 22 (47), 17037. https://doi.org/10.1002/chem.201603537
2014
• Millot, C.; Chaumont, A.; Engler, E.; Wipff, G., Distributed Polarizability Models for Imidazolium-Based Ionic Liquids. Journal of Physical Chemistry A 2014, 118 (38), 8842. https://doi.org/10.1021/jp505539y
• Jimenez-Lozano, P.; Carbo, J. J.; Chaumont, A.; Poblet, J. M.; Rodriguez-Fortea, A.; Wipff, G., Nature of Zr-Monosubstituted Monomeric and Dimeric Polyoxometalates in Water Solution at Different pH Conditions: Static Density Functional Theory Calculations and Dynamic Simulations. Inorganic Chemistry 2014, 53 (2), 778. https://doi.org/10.1021/ic401999r
2013
• Wipff, G.; Chaumont, A., Interactions between Keggin Anions in Water: The Higher Their Charge, the Higher Their Condensation? A Simulation Study. European Journal of Inorganic Chemistry 2013, (10-11), 1556. https://doi.org/10.1002/ejic.201300146
2012
• Ribas-Arino, J.; Carvajal, M. A.; Chaumont, A.; Masia, M., Unraveling the Role of Water in the Stereoselective Step of Aqueous Proline-Catalyzed Aldol Reactions. Chemistry-a European Journal 2012, 18 (49), 15868. https://doi.org/10.1002/chem.201200007
• Gaillard, C.; Mazan, V.; Georg, S.; Klimchuk, O.; Sypula, M.; Billard, I.; Schurhammer, R.; Wipff, G., Acid extraction to a hydrophobic ionic liquid: the role of added tributylphosphate investigated by experiments and simulations. Physical Chemistry Chemical Physics 2012, 14 (15), 5187. https://doi.org/10.1039/C2CP40129K
• Chaumont, A.; Wipff, G., Bromide Complexation by the EuIII Lanthanide Cation in Dry and Humid Ionic Liquids: A Molecular Dynamics PMF Study. Chemphyschem 2012, 13 (7), 1677. https://doi.org/10.1002/cphc.201200063
• Chaumont, A.; Wipff, G., Do Keggin anions repulse each other in solution? The effect of solvent, counterions and ion representation investigated by free energy (PMF) simulations. Comptes Rendus Chimie 2012, 15 (2-3), 107. https://doi.org/10.1016/j.crci.2011.07.001
• Chaumont, A.; Klimchuk, O.; Gaillard, C.; Billard, I.; Ouadi, A.; Hennig, C.; Wipff, G., Perrhenate Complexation by Uranyl in Traditional Solvents and in Ionic Liquids: A Joint Molecular Dynamics/Spectroscopic Study. Journal of Physical Chemistry B 2012, 116 (10), 3205. https://doi.org/10.1021/jp209476h
• Buhl, M.; Sieffert, N.; Partouche, A.; Chaumont, A.; Wipff, G., Speciation of La(III) Chloride Complexes in Water and Acetonitrile: A Density Functional Study. Inorganic Chemistry 2012, 51 (24), 13396. https://doi.org/10.1021/ic302255a
• Buhl, M.; Sieffert, N.; Chaumont, A.; Wipff, G., Water versus Acetonitrile Coordination to Uranyl. Effect of Chloride Ligands. Inorganic Chemistry 2012, 51 (3), 1943. https://doi.org/10.1021/ic202270u
2011
• Schurhammer, R.; Wipff, G., Liquid-Liquid Extraction of Pertechnetic Add (Tc-VII) by Tri-n-butyl Phosphate: Where Is the Proton? A Molecular Dynamics Investigation. Journal of Physical Chemistry B 2011, 115 (10), 2338. https://doi.org/10.1021/jp111758s
• Buhl, M.; Sieffert, N.; Chaumont, A.; Wipff, G., Water versus Acetonitrile Coordination to Uranyl. Density Functional Study of Cooperative Polarization Effects in Solution. Inorganic Chemistry 2011, 50 (1), 299. https://doi.org/10.1021/ic101950d
• Benay, G.; Schurhammer, R.; Wipff, G., Basicity, complexation ability and interfacial behavior of BTBPs: a simulation study. Physical Chemistry Chemical Physics 2011, 13 (7), 2922. https://doi.org/10.1039/c0cp01975e
• Benay, G.; Schurhammer, R.; Desaphy, J.; Wipff, G., Substituent effects on BTP's basicity and complexation properties with Ln(III) lanthanide ions. New Journal of Chemistry 2011, 35 (1), 184. https://doi.org/10.1039/c0nj00527d
2010
• Millot, C.; Schurhammer, R.; Engler, E.; Wipff, G., Simulation and UV-visible spectra of organic dyes in subcritical and supercritical carbon dioxide. Journal of Molecular Liquids 2010, 153 (1), 37. https://doi.org/10.1016/j.molliq.2009.11.008
• Gaillard, C.; Chaumont, A.; Billard, I.; Hennig, C.; Ouadi, A.; Georg, S.; Wipff, G., Competitive Complexation of Nitrates and Chlorides to Uranyl in a Room Temperature Ionic Liquid. Inorganic Chemistry 2010, 49 (14), 6484. https://doi.org/10.1021/ic100170t
• Chaumont, A.; Wipff, C., Strontium Nitrate Extraction to Ionic Liquids by a Crown Ether: A Molecular Dynamics Study of Aqueous Interfaces with C(4)mim(+)- vs C(8)mim(+)-Based Ionic Liquids. Journal of Physical Chemistry B 2010, 114 (43), 13773. https://doi.org/10.1021/jp106441h
• Benay, G.; Schurhammer, R.; Wipff, G., BTP-based ligands and their complexes with Eu3+ at "oil"/water interfaces. A molecular dynamics study. Physical Chemistry Chemical Physics 2010, 12 (36), 11089. https://doi.org/10.1039/c000772b
2009
• Sieffert, N.; Chaumont, A.; Wipff, G., Importance of the Liquid-Liquid Interface in Assisted Ion Extraction: New Molecular Dynamics Studies of Cesium Picrate Extraction by a Calix 4 arene. Journal of Physical Chemistry C 2009, 113 (24), 10610. https://doi.org/10.1021/jp900789v
• Kuad, P.; Schurhammer, R.; Maechling, C.; Antheaume, C.; Mioskowski, C.; Wipff, G.; Spiess, B., Complexation of Cs+, K+ and Na+ by norbadione A triggered by the release of a strong hydrogen bond : nature and stability of the complexes. Physical Chemistry Chemical Physics 2009, 11 (44), 10299. https://doi.org/10.1039/b912518c
• Chaumont, A.; Wipff, G., Solvation of Ln((III)) Lanthanide Cations in the BMI SCN , MeBu3N SCN , and BMI (5) Ln(NCS)(8) Ionic Liquids: A Molecular Dynamics Study. Inorganic Chemistry 2009, 48 (10), 4277. https://doi.org/10.1021/ic802227p
• Chaumont, A.; Wipff, G., Polyoxometalate Keggin Anions at Aqueous Interfaces with Organic Solvents, Ionic Liquids, and Graphite: a Molecular Dynamics Study. Journal of Physical Chemistry C 2009, 113 (42), 18233. https://doi.org/10.1021/jp905518p
• Chaumont, A.; Leicht, J.; Muller, T.; Reinhart, A., The continuing search for large elite primes. International Journal of Number Theory 2009, 5 (2), 209. https://doi.org/10.1142/s1793042109002031
2008
• Schurhammer, R.; Diss, R.; Spiess, B.; Wipff, G., Conformational and Cs+ complexation properties of norbadione-A: a molecular modeling study. Physical Chemistry Chemical Physics 2008, 10 (4), 495. https://doi.org/10.1039/b712836c
• Chaumont, A.; Wipff, G., Ion aggregation in concentrated aqueous and methanol solutions of polyoxometallates Keggin anions: the effect of counterions investigated by molecular dynamics simulations. Physical Chemistry Chemical Physics 2008, 10 (46), 6940. https://doi.org/10.1039/b810440a
• Chaumont, A.; Wipff, G., Chloride Complexation by Uranyl in a Room Temperature Ionic Liquid. A Computational Study. Journal of Physical Chemistry B 2008, 112, 12014. https://doi.org/10.1021/jp8031447
• Chaumont, A.; Baer, M.; Mathias, G.; Marx, D., Potential Proton-Release Channels in Bacteriorhodopsin. Chemphyschem 2008, 9 (18), 2751. https://doi.org/10.1002/cphc.200800471
2007
• Schurhammer, R.; Wipff, G., Solvation of uranium hexachloro complexes in room-temperature ionic liquids. A molecular dynamics investigation in two liquids. Journal of Physical Chemistry B 2007, 111 (18), 4659. https://doi.org/10.1021/jp0663154
• Jost, P.; Galand, N.; Schurhammer, R.; Wipff, G., Supramolecular interactions of cryptates in concentrated solutions: The effect of solvent and counterions investigated by MD simulations. Solvent Extraction and Ion Exchange 2007, 25 (2), 257. https://doi.org/10.1080/07366290601169451
• Gaillard, C.; Chaumont, A.; Billard, I.; Hennig, C.; Ouadi, A.; Wipff, G., Uranyl coordination in ionic liquids: The competition between ionic liquid anions, uranyl counterions, and Cl- anions investigated by extended X-ray absorption fine structure and UV-visible spectroscopies and molecular dynamics simulations. Inorganic Chemistry 2007, 46 (12), 4815. https://doi.org/10.1021/ic061864+
• Chevrot, G.; Schurhammer, R.; Wipff, G., Molecular dynamics study of dicarbollide anions in nitrobenzene solution and at its aqueous interface. Synergistic effect in the Eu(III) assisted extraction. Physical Chemistry Chemical Physics 2007, 9 (44), 5928. https://doi.org/10.1039/b711284j
• Chevrot, G.; Schurhammer, R.; Wipff, G., Synergistic effect of dicarbollide anions in liquid-liquid extraction: a molecular dynamics study at the octanol-water interface. Physical Chemistry Chemical Physics 2007, 9 (16), 1991. https://doi.org/10.1039/b616753e
• Chaumont, A.; Wipff, G., Solvation of "big" spherical solutes in room temperature ionic liquids and at their aqueous interface: A molecular dynamics simulation study. Journal of Molecular Liquids 2007, 131, 36. https://doi.org/10.1016/j.molliq.2006.08.055
2006
• Chevrot, G.; Schurhammer, R.; Wipff, G., Molecular dynamics simulations of the aqueous interface with the [BMI][PF6] ionic liquid: comparison of different solvent models. Physical Chemistry Chemical Physics 2006, 8 (36), 4166. https://doi.org/10.1039/b608218a
• Chevrot, G.; Schurhammer, R.; Wipff, G., Surfactant behavior of "ellipsoidal" dicarbollide anions: A molecular dynamics study. Journal of Physical Chemistry B 2006, 110 (19), 9488. https://doi.org/10.1021/jp060930q
• Chaumont, A.; Wipff, G., Solvation of uranyl-CMPO complexes in dry vs. humid forms of the BMI PF6 ionic liquid. A molecular dynamics study. Physical Chemistry Chemical Physics 2006, 8 (4), 494. https://doi.org/10.1039/b512277e
• Chaumont, A.; Wipff, G., Halide anion solvation and recognition by a macrotricyclic tetraammonium host in an ionic liquid: a molecular dynamics study. New Journal of Chemistry 2006, 30 (4), 537. https://doi.org/10.1039/b518109g
2005
• Vayssiere, P.; Chaumont, A.; Wipff, G., Cation extraction by 18-crown-6 to a room-temperature ionic liquid: The effect of solvent humidity investigated by molecular dynamics simulations. Physical Chemistry Chemical Physics 2005, 7 (1), 124. https://doi.org/10.1039/b412794c
• Schurhammer, R.; Wipff, G., Effect of the TBP and water on the complexation of uranyl nitrate and the dissolution of nitric acid into supercritical CO2 - A theoretical study. Journal of Physical Chemistry A 2005, 109 (23), 5208. https://doi.org/10.1021/jp051029y
• Gaillard, C.; Billard, I.; Chaumont, A.; Mekki, S.; Ouadi, A.; Denecke, M. A.; Moutiers, G.; Wipff, G., Europium(III) and its halides in anhydrous room-temperature imidazolium-based ionic liquids: A combined TRES, EXAFS, and molecular dynamics study. Inorganic Chemistry 2005, 44 (23), 8355. https://doi.org/10.1021/ic051055a
• Chaumont, A.; Wipff, G., Solvation of fluoro and mixed fluoro/chloro complexes of Eu-III in the BMI PF6 room temperature ionic liquid. A theoretical study. Physical Chemistry Chemical Physics 2005, 7 (9), 1926. https://doi.org/10.1039/b417598k
• Chaumont, A.; Schurhammer, R.; Wipff, G., Aqueous interfaces with hydrophobic room-temperature ionic liquids: A molecular dynamics study. Journal of Physical Chemistry B 2005, 109 (40), 18964. https://doi.org/10.1021/jp052854h
• Charbonniere, L. J.; Schurhammer, R.; Mameri, S.; Wipff, G.; Ziessel, R. F., Photophysical and structural impact of phosphorylated anions associated to lanthanide complexes in water. Inorganic Chemistry 2005, 44 (20), 7151. https://doi.org/10.1021/ic051033o
• Buhl, M.; Chaumont, A.; Schurhammer, R.; Wipff, G., Ab initio molecular dynamics of liquid 1,3-dimethylimidazolium chloride. Journal of Physical Chemistry B 2005, 109 (39), 18591. https://doi.org/10.1021/jp0518299
2004
• Schurhammer, R., Ion extraction to supercritical CO2. Contribution from the molecular dynamics simulations. Actualite Chimique 2004, 23.
• Schnell, B.; Schurhammer, R.; Wipff, G., Distribution of hydrophobic ions and their counterions at an aqueous liquid-liquid interface: A molecular dynamics investigation. Journal of Physical Chemistry B 2004, 108 (7), 2285. https://doi.org/10.1021/jp036896m
• Chaumont, A.; Wipff, G., M3+ lanthanide chloride complexes in "neutral" room temperature ionic liquids: A theoretical study. Journal of Physical Chemistry B 2004, 108 (10), 3311. https://doi.org/10.1021/jp036229t
• Chaumont, A.; Wipff, G., Solvation of uranyl(II), europium(III) and europium(II) cations in basic room-temperature ionic liquids: A theoretical study. Chemistry-a European Journal 2004, 10 (16), 3919. https://doi.org/10.1002/chem.200400207
• Chaumont, A.; Wipff, G., Solvation of uranyl(II) and europium(III) cations and their chloro complexes in a room-temperature ionic liquid. A theoretical study of the effect of solvent "humidity". Inorganic Chemistry 2004, 43 (19), 5891. https://doi.org/10.1021/ic049386v
• Chaumont, A.; Galand, N.; Schurhammer, R.; Vayssiere, P.; Wipff, G., Accumulation of host-guest ion complexes with different counterions at the water-supercritical CO(2) interface: a molecular dynamics study. Russian Chemical Bulletin 2004, 53 (7), 1459. https://doi.org/10.1023/B:RUCB.0000046241.03494.0a
• Buhl, M.; Schurhammer, R.; Imhof, P., Theoretical studies of vanadium complexes: Reactivities and V-51 NMR chemical shifts in solution. Springer-Verlag Berlin: Berlin, 2004; p 189.
• Buhl, M.; Schurhammer, R.; Imhof, P., Peroxovanadate imidazole complexes as catalysts for olefin epoxidation: Density functional study of dynamics, V-51 NMR chemical shifts, and mechanism. Journal of the American Chemical Society 2004, 126 (10), 3310. https://doi.org/10.1021/ja039436f
• Buhl, M.; Ludwig, R.; Schurhammer, R.; Wipff, G., Hydronium ion complex of 18-crown-6: Theory confirms three "normal" linear hydrogen bonds. Journal of Physical Chemistry A 2004, 108 (51), 11463. https://doi.org/10.1021/jp045879+
2003
• Schurhammer, R.; Wipff, G., Uranyl extraction by TBP from a nitric aqueous solution to SC-CO2: Molecular dynamics simulations of phase demixing and interfacial systems. Supercritical Carbon Dioxide: Separations and Processes 2003, 860, 223.
• Schurhammer, R.; Vayssiere, P.; Wipff, G., 18-Crown-6 and its hydrates: Bridging but versatile hydrogen bonding. A theoretical study of static and dynamic properties. Journal of Physical Chemistry A 2003, 107 (50), 11128. https://doi.org/10.1021/jp036196h
• Jost, P.; Chaumont, A.; Wipff, G., Interfacial activity of the diprotonated 222 cryptand at the water/"oil" interface revealed by molecular dynamics simulations. Supramolecular Chemistry 2003, 15 (2), 133. https://doi.org/10.1080/1061027021000041456
• Chaumont, A.; Wipff, G., Solvation of M3+ lanthanide cations in room-temperature ionic liquids. A molecular dynamics investigation. Physical Chemistry Chemical Physics 2003, 5 (16), 3481. https://doi.org/10.1039/b305091b
• Chaumont, A.; Engler, E.; Wipff, G., Halide anion capture and recognition by a tetrahedral tetraammonium receptor in water: A molecular dynamics investigation. Chemistry-a European Journal 2003, 9 (3), 635. https://doi.org/10.1002/chem.200390068
• Chaumont, A.; Engler, E.; Wipff, G., Uranyl and strontium salt solvation in room-temperature ionic liquids. A molecular dynamics investigation. Inorganic Chemistry 2003, 42 (17), 5348. https://doi.org/10.1021/ic034281y
• Buhl, M.; Mauschick, F. T.; Schurhammer, R., Theoretical studies of structures of vanadate complexes in aqueous solution. Springer-Verlag Berlin: Berlin, 2003; p 189.
• Baaden, M.; Berny, F.; Madic, C.; Schurhammer, R.; Wipff, G., Theoretical studies on lanthanide cation extraction by picolinamides: Ligand-cation interactions and interfacial behavior. Solvent Extraction and Ion Exchange 2003, 21 (2), 199. https://doi.org/10.1081/SEI-120018946
2002
• Schurhammer, R.; Wipff, G., Interfacial activity of nitric acid at the water supercritical CO(2) interface: a molecular dynamics investigation. New Journal of Chemistry 2002, 26 (2), 229. https://doi.org/10.1039/b106628e
• Jost, P.; Galand, N.; Schurhammer, R.; Wipff, G., The 222 cryptand and its cryptates at the water/"oil" interface: molecular dynamics investigations of concentrated solutions. Physical Chemistry Chemical Physics 2002, 4 (2), 335. https://doi.org/10.1039/B104662B
• Chaumont, A.; Wipff, G., Macrotricyclic quaternary tetraammonium receptors: Halide anion recognition and interfacial activity at an aqueous interface. A molecular dynamics investigation. Journal of Computational Chemistry 2002, 23 (16), 1532. https://doi.org/10.1002/jcc.10099
• Baaden, M.; Schurhammer, R.; Wipff, G., Molecular dynamics study of the uranyl extraction by tri-n-butylphosphate (TBP): Demixing of water/"oil"/TBP solutions with a comparison of supercritical CO(2) and chloroform. Journal of Physical Chemistry B 2002, 106 (2), 434. https://doi.org/10.1021/jp0123785
2001
• Schurhammer, R.; Wipff, G., Are the hydrophobic AsPh4+ and BPh4- ions equally solvated? A theoretical investigation in aqueous and nonaqueous solutions using different charge distributions (vol 105A, pg 11168, 2001). Journal of Physical Chemistry A 2001, 105 (1), 292. https://doi.org/10.1021/jp0043571
• Schurhammer, R.; Wipff, G., 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 (vol 500, pg 139, 2000). Journal of Molecular Structure-Theochem 2001, 536 (2-3), 289. https://doi.org/10.1016/S0166-1280(00)00860-5
• Schurhammer, R.; Engler, E.; Wipff, G., Hydrophobic ions in TIP5P water and at a water- chloroform interface: The effect of sign inversion investigated by MD and FEP simulations. Journal of Physical Chemistry B 2001, 105 (43), 10700. https://doi.org/10.1021/jp011235f
• Schurhammer, R.; Berny, F.; Wipff, G., Importance of interfacial phenomena in assisted ion extraction by supercritical CO(2): a molecular dynamics investigation. Physical Chemistry Chemical Physics 2001, 3 (5), 647. https://doi.org/10.1002/1521-3765(20001201)6:23<4257::aid-chem4257>3.0.CO;2-7
2000
• Schurhammer, R.; Wipff, G., 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. Journal of Molecular Structure-Theochem 2000, 500, 139. https://doi.org/10.1016/s0166-1280(00)00387-0
• Schurhammer, R.; Wipff, G., Are the hydrophobic AsPh4+ and BPh4- ions equally solvated? A theoretical investigation in aqueous and nonaqueous solutions using different charge distributions. Journal of Physical Chemistry A 2000, 104 (47), 11159. https://doi.org/10.1021/jp0015731
• Jost, P.; Schurhammer, R.; Wipff, G., Halide anion recognition in water by a hexaprotonated octaaza-cryptand: A molecular dynamics investigation. Chemistry-a European Journal 2000, 6 (23), 4257. https://doi.org/10.1002/1521-3765(20001201)6:23<4257::aid-chem4257>3.0.CO;2-7
• Berny, F.; Schurhammer, R.; Wipff, G., Distribution of hydrophilic, amphiphilic and hydrophobic ions at a liquid/liquid interface: a molecular dynamics investigation. Inorganica Chimica Acta 2000, 300, 384. https://doi.org/10.1016/S0020-1693(99)00561-7
• Baaden, M.; Berny, F.; Boehme, C.; Muzet, N.; Schurhammer, R.; Wipff, G., Interaction of trivalent lanthanide cations with phosphoryl derivatives, amide, anisole, pyridine and triazine ligands: a quantum mechanics study. Journal of Alloys and Compounds 2000, 303, 104. https://doi.org/10.1016/S0925-8388(00)00657-5
1999
• Schurhammer, R.; Wipff, G., About the TATB hypothesis: solvation of the As Phi(+)(4) and B Phi(-)(4) ions and their tetrahedral and spherical analogues in aqueous/nonaqueous solvents and at a water-chloroform interface. New Journal of Chemistry 1999, 23 (4), 381. https://doi.org/10.1039/a900442d
• Schurhammer, R.; Erhart, V.; Troxler, L.; Wipff, G., Interaction of M3+ lanthanide cations with phosphoryl containing (alkyl)(3)P=O versus (alkyl-O)(3)P=O ligands: steric effects are more important than basicity effects. Journal of the Chemical Society-Perkin Transactions 2 1999, (11), 2423. https://doi.org/10.1039/a906720e
• Berny, F.; Muzet, N.; Schurhammer, R.; Troxler, L.; Wipff, G., MD simulations on ions and ionophores at a liquid-liquid interface: From adsorption to recognition. In Current Challenges on Large Supramolecular Assemblies, Tsoucaris, G., Ed. 1999; Vol. 519, pp 221