Publications related to Structural characterization of eutectic aqueous NaCl solutions under variable temperature and pressure conditions

Probing the Transition from Hydrophilic to Hydrophobic Solvation with Atomic Scale Resolution

Majed Chergui, Ivano Tavernelli, Paul Beaud, Thomas James Penfold, Van Thai Pham, Amal El Nahhas, Renske Marjan van der Veen, Frederico Alves Lima

Picosecond and femtosecond X-ray absorption spectroscopy is used to probe the changes of the solvent shell structure upon electron abstraction of aqueous iodide using an ultrashort laser pulse. The transient L-1,L-3 edge EXAFS at 50 ps time delay points to ...

2011

Predicting Novel Binding Modes of Agonists to β Adrenergic Receptors Using All-Atom Molecular Dynamics Simulations

Ursula Röthlisberger, Ivano Tavernelli, Marilisa Neri, Stefano Vanni

Understanding the binding mode of agonists to adrenergic receptors is crucial to enabling improved rational design of new therapeutic agents. However, so far the high conformational flexibility of G protein-coupled receptors has been an obstacle to obtaini ...

Public Library of Science2011

Preparation of Translationally Cold Neutral Molecules

Andreas Osterwalder, Giulia Di Domenicantonio, Benjamin Bertsche

Efforts at EPFL to obtain translationally cold neutral molecules are described. Active deceleration of polar molecules is performed by confining the molecules in moving three-dimensional electrostatic traps, and by appropriately choosing the velocity of th ...

2011

Release kinetics of volatiles from smectite clay minerals

Pascal Clausen

The focus of this thesis was on the mechanisms of release of volatile molecules from smectite clay minerals. The weight loss was monitored by thermogravimetry, differential calorimetry, and mass spectrometry under isothermal conditions and under ramp tempe ...

EPFL2009

Intermolecular Interactions as Actors in Energy-Transfer Processes in Lanthanide Complexes with 2,2′-Bipyridine

Jean-Claude Bünzli

A series of lanthanide complexes [LnClx(bpy)y(H2O)z]Cl3-x(H2O)n(EtOH)m (Ln ) Eu, Gd, Tb; x ) 1, 2; y ) 1, 2; z ) 2-4) with different numbers of 2,2′-bipyridine (bpy), chloride ions, and water molecules in the inner coordination sphere were synthesized and ...

2009

Water adsorption on a sodium smectite clay surface: an ab initio study

John Christopher Plummer, Pascal Clausen

Using calculations based on density-functional theory, we explore the configurations that water molecules (2,3,4;6) assume on the surface a sodium 2:1 smectite clay with isomorphic substitutions both on octahedral and tetrahedral sheets. The hydrophilicity ...

2009

Role of Inner- and Outer-Sphere Bonding in the Sensitization of EuIII-Luminescence Deciphered by Combined Analysis of Experimental Electron Density Distribution Function and Photophysical Data

Jean-Claude Bünzli

A series of lanthanide adducts with different amounts of 1,10-phenanthroline, chloride ions, and water molecules in the inner and outer coordination spheres are investigated with the aim of relating the chemical bonding pattern in the crystals to the lumin ...

2008

A Novel Strategy for the Design of 8-Hydroxyquinolinate- Based Lanthanide Bioprobes That Emit in the Near Infrared Range

Jean-Claude Bünzli, Caroline Vandevyver

A new polydentate tripodal ligand T2soxMe was synthesized to take advantage of the chelating effect of tridentate 8- hydroxyquinolinate subunits. Potentiometric and spectrophotometric titrations reveal seven pKa values of between 3.7 and 10.2. In water, th ...

2007

Stability and physical properties of alkylsilane and alkylphosphonate self-assembled monolayer (SAM) films on metal oxide substrates characterized at the micro- and nanoscale

Enamul Hoque

Self-assembled monolayer (SAM) films have attracted immense attention for both fundamental and applied research. A SAM is composed of a large number of molecules with a head group that chemisorbs onto a substrate, a tail group that interacts with the outer ...

EPFL2007

Gadolinium(III) ion in liquid water: structure, dynamics and magnetic interactions from first principles

Lothar Helm, Oleg Yazyev

We applied first principles molecular dynamics (MD) technique to study structure, dynamics, and magnetic interactions of the

Gd^{3+}

aqua ion dissolved in liquid water, a prototypical system for Gd-based complexes used as contrast agents for magnetic res ...

2007

Structural characterization of eutectic aqueous NaCl solutions under variable temperature and pressure conditions

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Probing the Transition from Hydrophilic to Hydrophobic Solvation with Atomic Scale Resolution

Predicting Novel Binding Modes of Agonists to β Adrenergic Receptors Using All-Atom Molecular Dynamics Simulations

Preparation of Translationally Cold Neutral Molecules

Release kinetics of volatiles from smectite clay minerals

Intermolecular Interactions as Actors in Energy-Transfer Processes in Lanthanide Complexes with 2,2′-Bipyridine

Water adsorption on a sodium smectite clay surface: an ab initio study

Role of Inner- and Outer-Sphere Bonding in the Sensitization of EuIII-Luminescence Deciphered by Combined Analysis of Experimental Electron Density Distribution Function and Photophysical Data

A Novel Strategy for the Design of 8-Hydroxyquinolinate- Based Lanthanide Bioprobes That Emit in the Near Infrared Range

Stability and physical properties of alkylsilane and alkylphosphonate self-assembled monolayer (SAM) films on metal oxide substrates characterized at the micro- and nanoscale

Gadolinium(III) ion in liquid water: structure, dynamics and magnetic interactions from first principles

Preparation of Translationally Cold Neutral Molecules

A Novel Strategy for the Design of 8-Hydroxyquinolinate- Based Lanthanide Bioprobes That Emit in the Near Infrared Range

Intermolecular Interactions as Actors in Energy-Transfer Processes in Lanthanide Complexes with 2,2′-Bipyridine

Probing the Transition from Hydrophilic to Hydrophobic Solvation with Atomic Scale Resolution

Predicting Novel Binding Modes of Agonists to β Adrenergic Receptors Using All-Atom Molecular Dynamics Simulations

Water adsorption on a sodium smectite clay surface: an ab initio study

Release kinetics of volatiles from smectite clay minerals

Role of Inner- and Outer-Sphere Bonding in the Sensitization of EuIII-Luminescence Deciphered by Combined Analysis of Experimental Electron Density Distribution Function and Photophysical Data

Stability and physical properties of alkylsilane and alkylphosphonate self-assembled monolayer (SAM) films on metal oxide substrates characterized at the micro- and nanoscale

Gadolinium(III) ion in liquid water: structure, dynamics and magnetic interactions from first principles