Publications related to Exploring the aqueous vertical ionization of organic molecules by molecular simulation and liquid microjet photoelectron spectroscopy

Molecular dynamics simulation study of proton diffusion in polymer electrolyte membranes based on sulfonated poly (ether ether ketone)

Molecular dynamics (MD) simulation technique was employed to investigate the effect of degree of sulfonation (DS) on structural and dynamical characteristics of sulfonated poly (ether ether ketone) (SPEEK) membranes at different temperatures. MD Simulation ...

2012

Computational Study of Room-Temperature Ionic Liquids Interacting with a POPC Phospholipid Bilayer

Molecular dynamics simulations based on an empirical force field have been carried out to investigate the properties of a zwitter-ionic phospholipid (POPC) bilayer in contact with a water solution of [bmim][Cl], [bmim][PF6] and [bmim][Tf2N] at concentratio ...

Amer Chemical Soc2012

Non-aqueous solvents for DNP surface enhanced NMR spectroscopy

David Lyndon Emsley, Aaron James Rossini, Moreno Lelli, David Benjamin Roger Antoine Gajan

A series of non-aqueous solvents combined with the exogenous biradical bTbK are developed for DNP NMR that yield enhancements comparable to the best available water based systems. 1,1,2,2-tetrachloroethane appears to be one of the most promising organic so ...

ROYAL SOC CHEMISTRY2012

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

Mechanistic studies on two dinuclear organogold(III) compounds showing appreciable antiproliferative properties and a high redox stability

Angela Casini

Two dinuclear oxo-bridged organogold(III) compounds, namely [(N,N,C)(2)Au-2(mu-O)]PF6 (with N,N,CH = 6-(1-methylbenzyl)-2,2'-bipyridine, Au(2)O1; or 6-(1,1-dimethylbenzyl)-2,2'-bipyridine, Au(2)O2), were previously prepared and characterised. Their so ...

2011

Exploring the Chemical Space of Known and Unknown Organic Small Molecules at www.gdb.unibe.ch

Jean-Louis Reymond

Organic small molecules are of particular interest for medicinal chemistry since they comprise many biologically active compounds which are potential drugs. To understand this vast chemical space, we are enumerating all possible organic molecules to create ...

2011

Relaxation Dynamics of Tryptophan in Water: A UV Fluorescence Up-Conversion and Molecular Dynamics Study

Majed Chergui, Frank van Mourik, Andrea Cannizzo, Ahmad Ajdar Zadeh Oskouei

We report on an ultrafast experimental and simulations study of the early relaxation events of photoexcited tryptophan in water. Experimentally, we used fluorescence up-conversion in both polychromatic and single wavelength detection modes in the 300-480 n ...

American Chemical Society2010

A combined QM/MM and Classical Molecular Dynamics Study of [Ru(bpy)3]2+ in Water

Ursula Röthlisberger, Ivano Tavernelli, Marc-Etienne Moret

The solvation of the Ru(bPy)(3) (bpy = 2,2'-bipyridyl) cation was studied by molecular dynamics simulations, using both a hybrid QM/MM Car-Parrinello scheme and a classical force field. The trajectory analysis reveals that the first solvation sphere ...

2009

Autoxidation of a 4-iminoimidazolidin-2-one with a tertiary 5-hydrogen to its 5-hydroxy derivative

Anne-Sophie Chauvin

Chemoselective autoxidation of 4-imino-1,5-dimethyl-3-(4-nitrophenyl) imidazolidin-2-one (1b) to its 5-hydroxy derivative 2 occurred in solutions of DMSO-d(6), acetonitrile-d(3) or refluxing ethanol. Also bis(imidazolidin-5-yl) peroxide 5 was isolated as a ...

2008

Physicochemical Properties and Theoretical Modeling of Actinide Complexes with a para-tert-Butylcalix[6]arene Bearing Phosphinoyl Pendants. Extraction Capability of the Calixarene toward f Elements

Jean-Claude Bünzli

The coordination ability of the hexaphosphinoylated p-tert-butylcalix[6]arene

B_6bL^6

toward actinides is established, as well as its good separation ability of the actinide ions

UO_2 ^{2+}

and Th(IV) over trivalent rare earths such as La(III), Eu(III) ...

2008

Exploring the aqueous vertical ionization of organic molecules by molecular simulation and liquid microjet photoelectron spectroscopy

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Molecular dynamics simulation study of proton diffusion in polymer electrolyte membranes based on sulfonated poly (ether ether ketone)

Computational Study of Room-Temperature Ionic Liquids Interacting with a POPC Phospholipid Bilayer

Non-aqueous solvents for DNP surface enhanced NMR spectroscopy

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

Mechanistic studies on two dinuclear organogold(III) compounds showing appreciable antiproliferative properties and a high redox stability

Exploring the Chemical Space of Known and Unknown Organic Small Molecules at www.gdb.unibe.ch

Relaxation Dynamics of Tryptophan in Water: A UV Fluorescence Up-Conversion and Molecular Dynamics Study

A combined QM/MM and Classical Molecular Dynamics Study of [Ru(bpy)3]2+ in Water

Autoxidation of a 4-iminoimidazolidin-2-one with a tertiary 5-hydrogen to its 5-hydroxy derivative

Physicochemical Properties and Theoretical Modeling of Actinide Complexes with a para-tert-Butylcalix[6]arene Bearing Phosphinoyl Pendants. Extraction Capability of the Calixarene toward f Elements

Exploring the Chemical Space of Known and Unknown Organic Small Molecules at www.gdb.unibe.ch

Computational Study of Room-Temperature Ionic Liquids Interacting with a POPC Phospholipid Bilayer

Non-aqueous solvents for DNP surface enhanced NMR spectroscopy

Physicochemical Properties and Theoretical Modeling of Actinide Complexes with a para-tert-Butylcalix[6]arene Bearing Phosphinoyl Pendants. Extraction Capability of the Calixarene toward f Elements

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

Molecular dynamics simulation study of proton diffusion in polymer electrolyte membranes based on sulfonated poly (ether ether ketone)

Relaxation Dynamics of Tryptophan in Water: A UV Fluorescence Up-Conversion and Molecular Dynamics Study

A combined QM/MM and Classical Molecular Dynamics Study of [Ru(bpy)3]2+ in Water

Mechanistic studies on two dinuclear organogold(III) compounds showing appreciable antiproliferative properties and a high redox stability

Autoxidation of a 4-iminoimidazolidin-2-one with a tertiary 5-hydrogen to its 5-hydroxy derivative