ACNP - Italian Periodicals Catalogue

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Results: 1-25 | 26-40

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TBP at the water-oil interface: The effect of TBP concentration and water acidity investigated by molecular dynamics simulations

Authors: Baaden, M Burgard, M Wipff, G

Citation: M. Baaden et al., TBP at the water-oil interface: The effect of TBP concentration and water acidity investigated by molecular dynamics simulations, J PHYS CH B, 105(45), 2001, pp. 11131-11141

Hydrophobic ions in TIP5P water and at a water- chloroform interface: The effect of sign inversion investigated by MD and FEP simulations

Authors: Schurhammer, R Engler, E Wipff, G

Citation: R. Schurhammer et al., Hydrophobic ions in TIP5P water and at a water- chloroform interface: The effect of sign inversion investigated by MD and FEP simulations, J PHYS CH B, 105(43), 2001, pp. 10700-10708

Interaction of M3+ lanthanide cations with amide, urea, thioamide and thiourea ligands: a quantum mechanical study

Authors: Berny, F Wipff, G

Citation: F. Berny et G. Wipff, Interaction of M3+ lanthanide cations with amide, urea, thioamide and thiourea ligands: a quantum mechanical study, J CHEM S P2, (1), 2001, pp. 73-82

Lanthanide cation binding to a phosphoryl-calix[4]arene: the importance ofsolvent and counterions investigated by molecular dynamics and quantum mechanical simulations

Authors: Baaden, M Burgard, M Boehme, C Wipff, G

Citation: M. Baaden et al., Lanthanide cation binding to a phosphoryl-calix[4]arene: the importance ofsolvent and counterions investigated by molecular dynamics and quantum mechanical simulations, PHYS CHEM P, 3(7), 2001, pp. 1317-1325

Importance of interfacial phenomena in assisted ion extraction by supercritical CO2: a molecular dynamics investigation

Authors: Schurhammer, R Berny, F Wipff, G

Citation: R. Schurhammer et al., Importance of interfacial phenomena in assisted ion extraction by supercritical CO2: a molecular dynamics investigation, PHYS CHEM P, 3(5), 2001, pp. 647-656

Do perchlorate and triflate anions bind to the uranyl cation in an acidic aqueous medium? A combined EXAFS and quantum mechanical investigation

Authors: Semon, L Boehme, C Billard, I Hennig, C Lutzenkirchen, K Reich, T Rossberg, A Rossini, I Wipff, G

Citation: L. Semon et al., Do perchlorate and triflate anions bind to the uranyl cation in an acidic aqueous medium? A combined EXAFS and quantum mechanical investigation, CHEMPHYSCHE, 2(10), 2001, pp. 591-598

Interaction of trivalent lanthanide cations with nitrate anions: a quantumchemical investigation of monodentate/bidentate binding modes

Authors: Dobler, M Guilbaud, P Dedieu, A Wipff, G

Citation: M. Dobler et al., Interaction of trivalent lanthanide cations with nitrate anions: a quantumchemical investigation of monodentate/bidentate binding modes, NEW J CHEM, 25(11), 2001, pp. 1458-1465

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)

Authors: Schurhammer, R Wipff, G

Citation: R. Schurhammer et G. Wipff, 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), J PHYS CH A, 105(1), 2001, pp. 292-292

The energetic and structural effects of steric crowding in phosphate and dithiophosphinate complexes of lanthanide cations M3+: A computational study

Authors: Boehme, C Wipff, G

Citation: C. Boehme et G. Wipff, The energetic and structural effects of steric crowding in phosphate and dithiophosphinate complexes of lanthanide cations M3+: A computational study, CHEM-EUR J, 7(7), 2001, pp. 1398-1407

Towards an information system on solvent extraction

Authors: Varnek, A Wipff, G Solovev, VP

Citation: A. Varnek et al., Towards an information system on solvent extraction, SOLVENT EXT, 19(5), 2001, pp. 791-837

The chloroform TBP aqueous nitric acid interfacial system: a molecular dynamics investigation

Authors: Baaden, M Berny, F Wipff, G

Citation: M. Baaden et al., The chloroform TBP aqueous nitric acid interfacial system: a molecular dynamics investigation, J MOL LIQ, 90(1-3), 2001, pp. 1-9

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)

Authors: Schurhammer, R Wipff, G

Citation: R. Schurhammer et G. 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 (vol 500, pg 139, 2000), J MOL ST-TH, 536(2-3), 2001, pp. 289-289

Molecular dynamics of cation complexation and extraction

Authors: Wipff, G

Citation: G. Wipff, Molecular dynamics of cation complexation and extraction, CALIXARENES 2001, 2001, pp. 312-333

Cation coordination by calix[4]arenes bearing amide and/or phosphine oxidependant groups: how many arms are needed to bind Li+ vs. Na+? A combined NMR and molecular dynamics study

Authors: Baaden, M Wipff, G Yaftian, MR Burgard, M Matt, D

Citation: M. Baaden et al., Cation coordination by calix[4]arenes bearing amide and/or phosphine oxidependant groups: how many arms are needed to bind Li+ vs. Na+? A combined NMR and molecular dynamics study, J CHEM S P2, (7), 2000, pp. 1315-1321

Switching Ca2+/Ba2+ to Ba2+/Ca2+ potentiometric selectivities of podands with phosphoryl-containing terminal groups: A molecular modelling study

Authors: Varnek, A Volkova, T Petrukhin, OM Wipff, G

Citation: A. Varnek et al., Switching Ca2+/Ba2+ to Ba2+/Ca2+ potentiometric selectivities of podands with phosphoryl-containing terminal groups: A molecular modelling study, J INCL P MA, 37(1-4), 2000, pp. 407-421

Are the hydrophobic AsPh4+ and BPh4- ions equally solvated? A theoretical investigation in aqueous and nonaqueous solutions using different charge distributions

Authors: Schurhammer, R Wipff, G

M3+ lanthanide cation solvation by acetonitrile: The role of cation size, counterions, and polarization effects investigated by molecular dynamics and quantum mechanical simulations

Authors: Baaden, M Berny, F Madic, C Wipff, G

Citation: M. Baaden et al., 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 CH A, 104(32), 2000, pp. 7659-7671

Complexation of M3+ lanthanide cations by calix[4]arene-CMPO ligands: A molecular dynamics study in methanol solution and at a water/chloroform interface

Authors: Troxler, L Baaden, M Bohmer, V Wipff, G

Citation: L. Troxler et al., 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 CH, 12(1), 2000, pp. 27

Halide anion recognition in water by a hexaprotonated octaaza-cryptand: A molecular dynamics investigation

Authors: Jost, P Schurhammer, R Wipff, G

Citation: P. Jost et al., Halide anion recognition in water by a hexaprotonated octaaza-cryptand: A molecular dynamics investigation, CHEM-EUR J, 6(23), 2000, pp. 4257-4264

Interaction of trivalent lanthanide cations with phosphoryl derivatives, amide, anisole, pyridine and triazine ligands: a quantum mechanics study

Authors: Baaden, M Berny, F Boehme, C Muzet, N Schurhammer, R Wipff, G

Citation: M. Baaden et al., Interaction of trivalent lanthanide cations with phosphoryl derivatives, amide, anisole, pyridine and triazine ligands: a quantum mechanics study, J ALLOY COM, 303, 2000, pp. 104-111

Lanthanide and alkaline-earth complexes of EDTA in water: a molecular dynamics study of structures and binding selectivities

Authors: Durand, S Dognon, JP Guilbaud, P Rabbe, C Wipff, G

Citation: S. Durand et al., Lanthanide and alkaline-earth complexes of EDTA in water: a molecular dynamics study of structures and binding selectivities, J CHEM S P2, 4, 2000, pp. 705-714

About the TATE assumption: effect of charge reversal on transfer of large spherical ions from aqueous to non-aqueous solvents and on their interfacial behaviour

Authors: Schurhammer, R Wipff, G

Citation: R. Schurhammer et G. Wipff, About the TATE assumption: effect of charge reversal on transfer of large spherical ions from aqueous to non-aqueous solvents and on their interfacial behaviour, J MOL ST-TH, 500, 2000, pp. 139-155

Modeling of ion complexation and extraction using substructural molecular fragments

Authors: Solov'ev, VP Varnek, A Wipff, G

Citation: Vp. Solov'Ev et al., Modeling of ion complexation and extraction using substructural molecular fragments, J CHEM INF, 40(3), 2000, pp. 847-858

The effect of force-field parameters on properties of liquids: Parametrization of a simple three-site model for methanol

Authors: Walser, R Mark, AE van Gunsteren, WF Lauterbach, M Wipff, G

Citation: R. Walser et al., The effect of force-field parameters on properties of liquids: Parametrization of a simple three-site model for methanol, J CHEM PHYS, 112(23), 2000, pp. 10450-10459

Supramolecular chemistry - Computer-assisted instruction in undergraduate and graduate chemistry courses

Authors: Varnek, AA Dietrich, B Wipff, G Lehn, JM Boldyreva, EV

Citation: Aa. Varnek et al., Supramolecular chemistry - Computer-assisted instruction in undergraduate and graduate chemistry courses, J CHEM EDUC, 77(2), 2000, pp. 222-226

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