Publication
Free volume in ionic liquids: a connection of experimentally accessible observables from PALS and PVT experiments with the molecular structure from XRD data
Related publications (35)
Antiproliferative activity of chelating N,O- and N,N-ruthenium(II) arene functionalised poly(propyleneimine) dendrimer scaffolds
Paul Joseph Dyson, Catherine Marie Amélie Clavel, Anna Katherine Renfrew
Chelating neutral (N,O) and cationic (N,N) first-and second-generation ruthenium(II) arene metallodendrimers based on poly(propyleneimine) dendrimer scaffolds were obtained from dinuclear arene ruthenium precursors by reactions with salicylaldimine and imi ...
2011Free energy methods in coupled electron ion Monte Carlo
Recent progress in simulation methodologies and in computer power allow first-principles simulations of condensed systems with Born–Oppenheimer electronic energies obtained by quantum Monte Carlo methods. Computing free energies and therefore getting a qua ...
Taylor & Francis2011Structure of the Orthorhombic gamma-Phase and Phase Transitions of Ca(BD4)(2)
We have solved and refined the crystal structure of the orthorhombic gamma-phase of Ca(BD4)(2) by combined synchrotron X-ray powder diffraction, neutron powder diffraction, and ab initio calculations. Among five structural candidates giving the same qualit ...
2009Linear Polynuclear Helicates as a Link between Discrete Supramolecular Complexes and Programmed Infinite Polymetallic Chains
Jean-Claude Bünzli, Frédéric Gumy, Michal Borkovec
The contribution of the solvation energies to the assembly of polynuclear helicates reduces the free energy of intermetallic repulsion, DEMM, in condensed phase to such an extent that stable D3-symmetrical tetranuclear lanthanide-containing triplestranded ...
2008Polyelectrolyte complex formation at defined interfaces and structure formation in solution studied by analytical ultracentrifugation
The interactions and structural formation of polyelectrolytes in solution and environmental stimuli-responsive water-soluble polymers are subjects of intense academic research, development, and application. An increasing number of novel materials are being ...
EPFL2006Surface molecular view of colloidal gelation
We investigate the phase behavior of surface-functionalized silica colloids at both the molecular and macroscopic levels. This investigation allows us to relate collective properties such as aggregation, gelation, and aging directly to molecular interfacia ...
2006Molecular Control of Macroscopic Cubic, Columnar, and Lamellar Organizations in Luminescent Lanthanide-Containing Thermotropic Liquid Crystals
Abstract: The connection of lipophilic gallic acid derivatives at the 5,5¢- or 6,6¢-positions of the rigid 2,6-bis(1-ethyl-benzimidazol-2-yl)pyridine core provides two pro-mesogenic tridentate ligands L10 and L12, whose molecular shapes, anisometries, and ...
2005Molecular dynamics study of tryptophylglycine: A dipeptide nanotube with confined water
Gervais Chapuis, Philip Pattison
To investigate the mechanism of structural changes of a peptide nanotube and water confined inside the channel, the helical peptide tryptophylglycine monohydrate (WG-H2O) was studied by molecular dynamics (MD) simulations using the three-dimension parallel ...
2004Molecular Dynamics Study of the Incommensurate Phase in Hexamethylenetetramine Suberate
Incommensurate structure of Hexamethylenetetramine suberate (C6H12N4)(HOOC-(CH2)6-COOH) has been solved from single crystal x-ray diffraction data. A molecular dynamics simulation of this system was carried out from 15 K to 580K. A second-generation consis ...
2002Reaction of triangulo-clusters [Pt-3(mu-CO)(3)(PR3)(3)] with hehafluorobutyne. The X-ray crystal structures of [Pt-2(CO)(2)(PR3)(2)(mu-eta(2):eta(2)-CF3 C CCF3)] (PR3 = PPh3 or PCy3) and [Pt-2(CO)(2) (PBzPh(2))(mu-eta(1):eta(1)-CF3C CCF3)(2)]
Gabor Laurenczy, Raymond Roulet, Kurt Schenk
Hexafluoro-2-butyne, CF(3)Cequivalent toCCF(3), reacts with the triangulo-clusters [Pt-3 (mu-CO)(3)(PR3)(3)] to give the diplatinum(o) compounds [Pt-2(CO)(2)(PR3)(2)(mu-eta(2):eta(2)-CF(3)Cequivalent toCCF(3))] {PR3=PPh3 (1), PBzPh(2) (2), PCy3 (3), (PPr3) ...
2002