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Concept

Hydron

Publications associées (28)

The Role of Quantum Effects on Structural and Electronic Fluctuations in Neat and Charged Water

Michele Ceriotti, Federico Giberti

In this work, we revisit the role of nuclear quantum effects on the structural and electronic properties of the excess proton in bulk liquid water using advanced molecular dynamics techniques. The hydronium ion is known to be a weak acceptor of a hydrogen ...

Amer Chemical Soc2014

Nitranilic acid hexahydrate, a novel benchmark system of the Zundel cation in an intrinsically asymmetric environment: spectroscopic features and hydrogen bond dynamics characterised by experimental and theoretical methods

Nitranilic acid (2,5-dihydroxy-3,6-dinitro-2,5-cyclohexadiene-1,4-dione) as a strong dibasic acid in acidic aqueous media creates the Zundel cation, H5O2+. The structural unit in a crystal comprises (H5O2)(2)(+)(2,5-dihydroxy-3,6-dinitro-1,4-benzoquinonate ...

Royal Soc Chemistry2014

Mechanism of oxygen reduction by metallocenes near liquid|liquid interfaces

Hubert Girault, Pekka Eero Peljo, Haiqiang Deng, Thomas James Stockmann

The mechanism of the oxygen reduction reaction (ORR) at a liquid|liquid interface, employing ferrocene (Fc) derivatives – such as decamethylferrocene (DMFc) – as a lipophilic electron donor along with sulfuric acid as an aqueous proton source, was elucidat ...

Elsevier2014

The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules

Ivano Tavernelli, Basile Curchod

Recent advances in algorithms and computational hardware have enabled the calculation of excited states with time-dependent density functional theory (TDDFT) for large systems of O(1000) atoms. Unfortunately, the aqueous charge transfer problem in TDDFT (w ...

American Chemical Society2013

Hydrophobicity with atomic resolution: Steady-state and ultrafast X-ray absorption and molecular dynamics studies

Majed Chergui, Ivano Tavernelli, Thomas James Penfold

Static and time-resolved X-ray absorption spectroscopy (XAS) is used to probe the solvent shell structure around iodide and iodine. In particular, we characterize the changes ob served upon electron abstraction of aqueous iodide, which reflects the transit ...

De Gruyter2013

Biphasic water splitting by osmocene

Hubert Girault, Xile Hu, Anne-Clémence Corminboeuf, Heron Vrubel, Manuel Alejandro Méndez Agudelo, Astrid Johana Olaya Avendano, Peiyu Ge, Imren Hatay, Tanya Kumanova Yordanova

The photochemical reactivity of osmocene in a biphasic water-organic solvent system has been investigated to probe its water splitting properties. The photoreduction of aqueous protons to hydrogen under anaerobic conditions induced by osmocene dissolved in ...

National Academy of Sciences2012

The Orientation and Charge of Water at the Hydrophobic Oil Droplet-Water Interface

Sylvie Roke

We established the charge and structure of the oil/water interface by combining zeta-potential measurements, sum frequency scattering (SFS) and molecular dynamics simulations. The SFS experiments show that the orientation of water molecules can be followed ...

2011

Extraordinarily efficient conduction in a redox-active ionic liquid

Michael Graetzel, Shaik Mohammed Zakeeruddin, Jacques-Edouard Moser, Jan Cornelius Brauer, Guido Rothenberger

Iodine added to iodide-based ionic liquids leads to extraordi- narily efficient charge transport, vastly exceeding that expect- ed for such viscous systems. Using terahertz time-domain spectroscopy, in conjunction with dc conductivity, diffusivity and visc ...

Wiley-Blackwell2011