Search Results - "Schurhammer, R"

Is Charge Scaling Really Mandatory when Developing Fixed-Charge Atomistic Force Fields for Deep Eutectic Solvents? by Chaumont, A, Engler, E, Schurhammer, R

“…In recent years, molecular dynamic simulations on choline chloride based deep eutectic solvents (DES) have flourished. Most of these studies point to the fact…”
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On the solvation properties of menthol-thymol mixtures. A Molecular Dynamics Investigation by Chaumont, Alain, Dorosh, Tetiana, Mangin, Thomas, Engler, Etienne, Schurhammer, Rachel

“…Using classical molecular dynamics, we have investigated the solvation of catechol, resorcinol, hydroquinone and 1,4-benzoquinone at infinite dilution, in a…”
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Aqueous Interfaces with Hydrophobic Room-Temperature Ionic Liquids:  A Molecular Dynamics Study by Chaumont, A, Schurhammer, R, Wipff, G

“…We report a molecular dynamics study of the interface between water and (macroscopically) water-immiscible room-temperature ionic liquids “ILs”, composed of…”
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Surfactant Behavior of “Ellipsoidal” Dicarbollide Anions:  A Molecular Dynamics Study by Chevrot, G, Schurhammer, R, Wipff, G

“…We report a molecular dynamics study of cobalt bis(dicarbollide) anions [(B9C2H8X3)2Co]- (XCD-) commonly used in liquid−liquid extraction (X = H, Me, Cl, or…”
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Molecular dynamics simulations of the aqueous interface with the [BMI][PF6] ionic liquid: Comparison of different solvent models by Chevrot, G, Schurhammer, R, Wipff, G

“…We report a Molecular Dynamics (MD) study of the interface between water and the hygroscopic room temperature Ionic Liquid "IL" [BMI][PF6]…”
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Synergistic effect of dicarbollide anions in liquid-liquid extraction: a molecular dynamics study at the octanol-water interface by Chevrot, G, Schurhammer, R, Wipff, G

“…We report a molecular dynamics study of chlorinated cobalt bis(dicarbollide) anions [(B(9)C(2)H(8)Cl(3))(2)Co](-)"CCD(-)" in octanol and at the octanol-water…”
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Effect of the TBP and Water on the Complexation of Uranyl Nitrate and the Dissolution of Nitric Acid into Supercritical CO2. A Theoretical Study by Schurhammer, R., Wipff, G.

“…We report theoretical studies on the complexation of uranyl nitrate and the dissolution of nitric acid in supercritical CO2 by TBP. According to quantum…”
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Conformational and Cs+ complexation properties of norbadione-A: a molecular modeling study by Schurhammer, R, Diss, R, Spiess, B, Wipff, G

“…We report a quantum mechanical (QM) and classical molecular dynamics (MD) study of the conformational and complexation properties of norbadione-A (NBA), a key…”
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Molecular dynamics study of dicarbollide anions in nitrobenzene solution and at its aqueous interface. Synergistic effect in the Eu(III) assisted extraction by Chevrot, G, Schurhammer, R, Wipff, G

“…We report a molecular dynamics study of chlorinated cobalt bis(dicarbollide) anions [(B(9)C(2)H(8)Cl(3))(2)Co](-)"CCD(-)" in nitrobenzene and at the…”
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18-Crown-6 and Its Hydrates:  Bridging but Versatile Hydrogen Bonding. A Theoretical Study of Static and Dynamic Properties by Schurhammer, R, Vayssière, P, Wipff, G

“…Quantum chemical (QM), classical molecular dynamics (MD), and Car−Parrinello (CP-MD) studies are reported for 18-crown-6 (18C6) and its first 18C6(H2O) n…”
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Supramolecular Interactions of Cryptates in Concentrated Solutions: The Effect of Solvent and Counterions Investigated by MD Simulations by Jost, P., Galand, N., Schurhammer, R., Wipff, G.

“…We present a molecular dynamics study of concentrated solutions of K + ⊂222 cryptates, comparing two counterions X − (Chloride Cl − versus Picrate Pic − ) and…”
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Are the Hydrophobic AsPh4 + and BPh4 - Ions Equally Solvated? A Theoretical Investigation in Aqueous and Nonaqueous Solutions Using Different Charge Distributions by Schurhammer, R, Wipff, G

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Theoretical Studies on Lanthanide Cation Extraction by Picolinamides: Ligand-Cation Interactions and Interfacial Behavior by Baaden, M., Berny, F., Madic, C., Schurhammer, R., Wipff, G.

“…We report theoretical investigations on the complexation and liquid-liquid extraction of trivalent lanthanide cations by picolinamide ligands L. The relative…”
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Interaction of trivalent lanthanide cations with phosphoryl derivatives, amide, anisole, pyridine and triazine ligands: a quantum mechanics study by Baaden, M, Berny, F, Boehme, C, Muzet, N, Schurhammer, R, Wipff, G

“…We report ab initio quantum mechanical calculations on charged LM 3+ and neutral LMCl 3 complexes formed by lanthanide M 3+ cations (M=La, Eu, Yb) and model…”
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Ab Initio Molecular Dynamics of Liquid 1,3-Dimethylimidazolium Chloride by Bühl, Michael, Chaumont, Alain, Schurhammer, Rachel, Wipff, Georges

“…Density-functional-based Car−Parrinello molecular dynamics (CPMD) simulations have been performed for the ionic liquid 1,3-dimethylimidazolium chloride,…”
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Effect of the TBP and Water on the Complexation of Uranyl Nitrate and the Dissolution of Nitric Acid into Supercritical CO 2 . A Theoretical Study by Schurhammer, R., Wipff, G.

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Molecular Dynamics Study of the Uranyl Extraction by Tri-n-butylphosphate (TBP):  Demixing of Water/“Oil”/TBP Solutions with a Comparison of Supercritical CO2 and Chloroform by Baaden, Marc, Schurhammer, Rachel, Wipff, Georges

“…We report molecular dynamics simulations on the phase separation of “perfectly mixed” water/oil/tri-n-butylphosphate (TBP) solutions containing 30 or 60 TBP…”
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Distribution of Hydrophobic Ions and Their Counterions at an Aqueous Liquid−Liquid Interface:  A Molecular Dynamics Investigation by Schnell, Benoît, Schurhammer, Rachel, Wipff, Georges

“…We report a molecular dynamics study on the distribution of spherical hydrophobic ions S+ and S- (radius ≈ 5.5 Å) and hydrophilic counterions (halide X-;…”
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Photophysical and Structural Impact of Phosphorylated Anions Associated to Lanthanide Complexes in Water by Charbonnière, Loïc J, Schurhammer, Rachel, Mameri, Samir, Wipff, Georges, Ziessel, Raymond F

“…A new ligand, L C , bis-[(6‘-carboxy-2,2‘-bipyridine-6-yl)]phenylphosphine oxide, in which the tridentate 6-carboxy-2,2‘-bipyridyl arms are directly linked to…”
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Hydronium Ion Complex of 18-Crown-6:  Theory Confirms Three “Normal” Linear Hydrogen Bonds by Bühl, Michael, Ludwig, Ralf, Schurhammer, Rachel, Wipff, Georges

“…The harmonic vibrational frequencies of the complex of H3O+ with 18-crown-6 are reported at a variety of ab initio (Hartree−Fock and MP2) and density…”
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