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1

On the Importance of the Aqueous Interface in the Multiphasic Rhodium Catalyzed Hydroformylation of Propene: a Molecular Dynamics Study

Sieffert, Nicolas, Wipff, Georges

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 4.04 MB

english, 2008

2

Perrhenate Complexation by Uranyl in Traditional Solvents and in Ionic Liquids: A Joint Molecular Dynamics/Spectroscopic Study

Chaumont, Alain, Klimchuk, Olga, Gaillard, Clotilde, Billard, Isabelle, Ouadi, Ali, Hennig, Christoph, Wipff, Georges

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 3.96 MB

english, 2012

3

Importance of the Liquid−Liquid Interface in Assisted Ion Extraction: New Molecular Dynamics Studies of Cesium Picrate Extraction by a Calix[4]arene

Sieffert, Nicolas, Chaumont, Alain, Wipff, Georges

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 11.15 MB

english, 2009

4

Structural and Anion Coordination Features of Macrocyclic Polyammonium Cations in the Solid, Solution and Computational Phases

Boudon, Stéphane, Decian, André, Fischer, Jean, Hosseini, Wais, Lehn, Jean-Marie, Wipff, Georges

Journal:

Journal of Coordination Chemistry

Year:

1991

Language:

english

File:

PDF, 1.10 MB

english, 1991

5

MOLECULAR MODELLING IN SOLVENT EXTRACTION: IONOPHORES IN PURE SOLUTIONS AND AT THE LIQUID/LIQUID INTERFACE

Varnek, Alexandre, Wipff, Georges

Journal:

Solvent Extraction and Ion Exchange

Year:

1999

Language:

english

File:

PDF, 526 KB

english, 1999

6

Formation of Aqueous Biphasic Systems with an Ionic Liquid Induced by Metallic Salts: Nanoscopic Views from Molecular Dynamics Simulations

Schurhammer, Rachel, Wipff, Georges

Journal:

Journal of Physical Chemistry B

Year:

2018

Language:

english

File:

PDF, 8.80 MB

english, 2018

7

van der Waals host-guest complexes: Can one predict complexation selectivity of neutral guests by a cryptophane? MD-FEP studies in gas phase and chloroform solution

Varnek, Alexandre, Helissen, Severine, Wipff, Georges, Collet, Andr�

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 336 KB

english, 1998

8

Elektrostatisch kontrollierter intramolekularer Elektronentransfer in Calix[4]dichinonen, die einen Chromophor enthalten

Muriel Hissler, Anthony Harriman, Pierre Jost, Georges Wipff, Raymond Ziessel

Journal:

Angewandte Chemie

Year:

1998

Language:

german

File:

PDF, 167 KB

german, 1998

9

Electrostatic Control of Intramolecular Electron Transfer in Calix[4]diquinones Bearing an Appended Chromophore

Muriel Hissler, Anthony Harriman, Pierre Jost, Georges Wipff, Raymond Ziessel

Journal:

Angewandte Chemie International Edition

Year:

1998

Language:

english

File:

PDF, 154 KB

english, 1998

10

Do Perchlorate and Triflate Anions Bind to the Uranyl Cation in an Acidic Aqueous Medium? A Combined EXAFS and Quantum Mechanical Investigation

Laurent Sémon, Christian Boehme, Isabelle Billard, Christoph Hennig, Klaus Lützenkirchen, Tobias Reich, André Roßberg, Isabelle Rossini, Georges Wipff

Journal:

Year:

2001

Language:

english

File:

PDF, 146 KB

english, 2001

11

Halide Anion Recognition in Water by an Hexaprotonated Octaaza-Cryptand: A Molecular Dynamics Investigation

Pierre Jost, Rachel Schurhammer, Georges Wipff

Journal:

Chemistry - A European Journal

Year:

2000

Language:

english

File:

PDF, 198 KB

english, 2000

12

The Energetic and Structural Effects of Steric Crowding in Phosphate and Dithiophosphinate Complexes of Lanthanide Cations M3+: A Computational Study

Christian Boehme, Georges Wipff

Journal:

Chemistry - A European Journal

Year:

2001

Language:

english

File:

PDF, 221 KB

english, 2001

13

Calix[4]Arene Podands and Barrelands Incorporating 2,2″-Bipyridine Moieties and Their Lanthanide Complexes: Luminescence Properties

Dr. Gilles Ulrich, Dr. Raymond Ziessel, Dr. Ilse Manet, Dr. Massimo Guardigli, Prof. Nanda Sabbatini, Dr. Franca Fraternali, Dr. Georges Wipff

Journal:

Chemistry - A European Journal

Year:

1997

Language:

english

File:

PDF, 1.34 MB

english, 1997

14

Halide Anion Capture and Recognition by a Tetrahedral Tetraammonium Receptor in Water: A Molecular Dynamics Investigation

Alain Chaumont, Etienne Engler, Georges Wipff

Journal:

Chemistry - A European Journal

Year:

2003

Language:

english

File:

PDF, 405 KB

english, 2003

15

Solvation of Uranyl(II), Europium(III) and Europium(II) Cations in “Basic” Room-Temperature Ionic Liquids: A Theoretical Study

Alain Chaumont, Georges Wipff

Journal:

Chemistry - A European Journal

Year:

2004

Language:

english

File:

PDF, 412 KB

english, 2004

16

Importance of Interfacial Adsorption in the Biphasic Hydroformylation of Higher Olefins Promoted by Cyclodextrins: A Molecular Dynamics Study at the Decene/Water Interface

Nicolas Sieffert, Georges Wipff

Journal:

Chemistry - A European Journal

Year:

2007

Language:

english

File:

PDF, 1.53 MB

english, 2007

17

ChemInform Abstract: Molecular Dynamics of Cation Complexation and Extraction with Regard to Calixarenes

Journal:

Year:

2001

File:

PDF, 24 KB

2001

18

ChemInform Abstract: Interaction of Trivalent Lanthanide Cations with Nitrate Anions: A Quantum Chemical Investigation of Monodentate/Bidentate Binding Modes.

Marc Dobler, Philippe Guilbaud, Alain Dedieu, Georges Wipff

Journal:

Year:

2002

File:

PDF, 24 KB

2002

19

Coordination Environment of Aqueous Uranyl(VI) Ion.

Michael Buehl, Romain Diss, Georges Wipff

Journal:

Year:

2005

File:

PDF, 9 KB

2005

20

ChemInform Abstract: Effect of Counterions on the Structure and Stability of Aqueous Uranyl(VI) Complexes. A First-Principles Molecular Dynamics Study.

Michael Buehl, Georg Schreckenbach, Nicolas Sieffert, Georges Wipff

Journal:

Year:

2009

Language:

english

File:

PDF, 13 KB

english, 2009

21

Insights into Uranyl Chemistry from Molecular Dynamics Simulations

Prof. Dr. Michael Bühl, Prof. Dr. Georges Wipff

Journal:

Year:

2011

Language:

english

File:

PDF, 3.14 MB

english, 2011

22

Stereoelectronic Properties of Tetrahedral Species derived from Carbonyl Groups. Ab initio study of the hydroxymethanes

Jean-Marie Lehn, Georges Wipff, Hans-Beat Bürgi

Journal:

Helvetica Chimica Acta

Year:

1974

Language:

english

File:

PDF, 263 KB

english, 1974

23

Stereoelectronic Properties, Stereospecificity and Stabilization of α-Seleno Carbanions. An ab initio Study

Jean-Marie Lehn, Georges Wipff, Jean Demuynck

Journal:

Helvetica Chimica Acta

Year:

1977

Language:

english

File:

PDF, 494 KB

english, 1977

24

Stereoelectronic Properties of Tetrahedral Species Derived from Carbonyl Groups. Ab initio study of aminodihydroxymethane, CH(OH)2NH2, a model tetrahedral intermediate in amide hydrolysis

Jean-Marie Lehn, Georges Wipff

Journal:

Helvetica Chimica Acta

Year:

1978

Language:

english

File:

PDF, 813 KB

english, 1978

25

Macrotricyclic quaternary tetraammonium receptors: Halide anion recognition and interfacial activity at an aqueous interface. A molecular dynamics investigation

Alain Chaumont, Georges Wipff

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 2.44 MB

english, 2002

26

Free energy calculations involving NH4+ in water

Stéphane Boudon, Georges Wipff

Journal:

Journal of Computational Chemistry

Year:

1991

Language:

english

File:

PDF, 845 KB

english, 1991

27

Complexation of the p-t-butyl-calix[4]arene anion with alkali metal cations in polar, non-aqueous solvents: experimental and theoretical studies

Rym Abidi, Murray V. Baker, Jack M. Harrowfield, Diana S.-C. Ho, William R. Richmond, Brian W. Skelton, Allan H. White, Alexander Varnek, Georges Wipff

Journal:

Inorganica Chimica Acta

Year:

1996

Language:

english

File:

PDF, 1.35 MB

english, 1996

28

Simulation and UV–visible spectra of organic dyes in subcritical and supercritical carbon dioxide

Claude Millot, Rachel Schurhammer, Etienne Engler, Georges Wipff

Journal:

Journal of Molecular Liquids

Year:

2010

Language:

english

File:

PDF, 812 KB

english, 2010

29

Density functional study of aqueous uranyl(VI) fluoride complexes

Michael Bühl, Nicolas Sieffert, Georges Wipff

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 382 KB

english, 2009

30

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

Bernard Coupez, Georges Wipff

Journal:

Comptes Rendus Chimie

Year:

2004

File:

PDF, 1.49 MB

2004

31

Distribution of hydrophilic, amphiphilic and hydrophobic ions at a liquid/liquid interface: a molecular dynamics investigation

Frédéric Berny, Rachel Schurhammer, Georges Wipff

Journal:

Inorganica Chimica Acta

Year:

2000

Language:

english

File:

PDF, 1.51 MB

english, 2000

32

A distance geometry study of ring systems : Application to cyclooctane, 18-crown-6, cyclododecane and androstanedione

Paul K. Weiner, Salvatore Profeta Jr., Georges Wipff, Tim Havel, Irwin D. Kuntz, Robert Langridge, Peter A. Kollman

Journal:

Year:

1983

Language:

english

File:

PDF, 984 KB

english, 1983

33

The role of entropic and electronic factors in controlling homo-1,4 addition of dihalocarbenes to norbornadiene-type molecules

Charles W. Jefford, Viktor delos Heros, Jean-Claude E. Gehret, Georges Wipff

Journal:

Tetrahedron Letters

Year:

1980

Language:

english

File:

PDF, 234 KB

english, 1980

34

Analysis of experimental heats of dilution of aqueous solutions of NaBPh4 by use of the mean spherical approximation and molecular dynamics simulations

Jalel M’halla, Sondes M’halla, Georges Wipff

Journal:

Chemical Physics

Year:

2003

Language:

english

File:

PDF, 355 KB

english, 2003

35

Coordination Environment of Aqueous Uranyl(VI) Ion

Bühl, Michael, Diss, Romain, Wipff, Georges

Journal:

Journal of the American Chemical Society

Year:

2005

Language:

english

File:

PDF, 36 KB

english, 2005

36

Uranyl and Strontium Salt Solvation in Room-Temperature Ionic Liquids. A Molecular Dynamics Investigation

Chaumont, Alain, Engler, Etienne, Wipff, Georges

Journal:

Inorganic Chemistry

Year:

2003

Language:

english

File:

PDF, 200 KB

english, 2003

37

Acid extraction to a hydrophobic ionic liquid: the role of added tributylphosphate investigated by experiments and simulations

Gaillard, C., Mazan, V., Georg, S., Klimchuk, O., Sypula, M., Billard, I., Schurhammer, R., Wipff, G.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 4.89 MB

english, 2012

38

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

Baaden, Marc, Schurhammer, Rachel, Wipff, Georges

Journal:

Journal of Physical Chemistry B

Year:

2002

Language:

english

File:

PDF, 1.30 MB

english, 2002

39

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”

Chaumont, Alain, Wipff, Georges

Journal:

Inorganic Chemistry

Year:

2004

Language:

english

File:

PDF, 778 KB

english, 2004

40

Halide anion solvation and recognition by a macrotricyclic tetraammonium host in an ionic liquid: a molecular dynamics study

Chaumont, Alain, Wipff, Georges

Journal:

New Journal of Chemistry

Year:

2006

Language:

english

File:

PDF, 1.52 MB

english, 2006

41

Liquid−Liquid Extraction of Pertechnetic Acid (TcVII) by Tri-n-butyl Phosphate: Where Is the Proton? A Molecular Dynamics Investigation

Schurhammer, Rachel, Wipff, Georges

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 5.01 MB

english, 2011

42

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

Baaden, Marc, Burgard, Michel, Boehme, Christian, Wipff, Georges

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 667 KB

english, 2001

43

ChemInform Abstract: Insights into Uranyl Chemistry from Molecular Dynamics Simulations

Michael Buehl, Georges Wipff

Journal:

Year:

2012

File:

PDF, 18 KB

2012

44

Bromide Complexation by the EuIII Lanthanide Cation in Dry and Humid Ionic Liquids: A Molecular Dynamics PMF Study

Dr. Alain Chaumont, Prof. Dr. Georges Wipff

Journal:

Year:

2012

Language:

english

File:

PDF, 1.67 MB

english, 2012

45

Conformational analysis of protonated ethylenediamine in the gas phase and in water

Stéphane Boudon, Georges Wipff

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1991

Language:

english

File:

PDF, 649 KB

english, 1991

46

Supramolecular Chemistry: Computer-Assisted Instruction in Undergraduate and Graduate Chemistry Courses

Varnek, Alexandre A., Dietrich, Bernard, Wipff, Georges, Lehn, Jean-Marie, Boldyreva, Elena V.

Journal:

Journal of Chemical Education

Year:

2000

Language:

english

File:

PDF, 251 KB

english, 2000

47

Do Keggin anions repulse each other in solution? The effect of solvent, counterions and ion representation investigated by free energy (PMF) simulations

Alain Chaumont, Georges Wipff

Journal:

Comptes Rendus Chimie

Year:

2012

File:

PDF, 1.50 MB

2012

48

Interaction of M 3+ Lanthanide Cations with Diamide Ligands and Their Thia Analogues: A Quantum Mechanics Study of Monodentate vs Bidentate Binding, Counterion Effects, and Ligand Protonation

Boehme, Christian, Coupez, Bernard, Wipff, Georges

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 509 KB

english, 2002

49

Molecular Modeling Studies on Molecular Recognition: Crown Ethers, Cryptands and Cryptates. From Static Models in vacuo to Dynamical Models in Solution

Journal:

Journal of Coordination Chemistry

Year:

1992

Language:

english

File:

PDF, 1.88 MB

english, 1992

50

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

Berny, Frédéric, Wipff, Georges

Journal:

Journal of the Chemical Society Perkin Transactions 2

Year:

2001

Language:

english

File:

PDF, 274 KB

english, 2001