Concept

Fluorure d'hydrogène

Publications associées (136)

Steric and electronic control over the structural diversity of N-(n-pyridinyl) diphenylphosphinic amides (n = 2 and 4) as difunctional ligands in triphenyltin(IV) adducts

Two triphenyltin(IV) adducts of difunctional ligands, N-(n-pyridinyl) diphenylphosphinic amide (n = 2 and 4), have been synthesized and characterized by H-1, P-31, Sn-119 NMR and IR spectroscopy. The spectroscopic properties of the complexes were compared ...

Royal Soc Chemistry2014

Origin of the Spectral Shifts among the Early Intermediates of the Rhodopsin Photocycle

Ursula Röthlisberger, Ivano Tavernelli, Pablo Campomanes Ramos, Marilisa Neri, Stefano Vanni, Bruno Araujo Cautiero Horta

A combined strategy based on the computation of absorption energies, using the ZINDO/S semiempirical method, for a statistically relevant number of thermally sampled configurations extracted from QM/MM trajectories is used to establish a one-to-one corresp ...

2014

Magnetoelectric effect in a hydrogen molecule

Jean-Philippe Ansermet, Sylvain Bréchet, François Reuse, Klaus Maschke

The symmetry breaking due to a magnetic field applied on a hydrogen molecule H2 generates an electric polarization. This magnetoelectric effect occurs for electrons in a triplet state provided the magnetic induction field is not aligned with the symmetry a ...

World Scientific Publishing2014

Adjusting the Local Arrangement of π‑Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer

Antonio Prlj, Jérôme Florian Gonthier, Eric Albert Georges Bremond, Hongguang Liu

We show that substituting quaterthiophene cores with strong H-bond aggregators, such as urea groups, provides an efficient way to adjust the mutual in-plane displacements of the semiconducting units and promote charge transfer. Our 2-D structure-property m ...

Amer Chemical Soc2014

Homogeneous Catalytic Dehydrogenation of Formic Acid: Progress Towards a Hydrogen-Based Economy

Paul Joseph Dyson, Gabor Laurenczy

One of the limiting factors to a hydrogen-based economy is associated with the problems storing hydrogen. Many different approaches are under evaluation and the optimum approach will not be the same for all applications, i.e., static, mobile, small and lar ...

2014

Recognizing molecular patterns by machine learning: An agnostic structural definition of the hydrogen bond

Michele Ceriotti, Piero Gasparotto

The concept of chemical bonding can ultimately be seen as a rationalization of the recurring structural patterns observed in molecules and solids. Chemical intuition is nothing but the ability to recognize and predict such patterns, and how they transform ...

Amer Inst Physics2014

A structure-guided fragment-based approach for the discovery of allosteric inhibitors targeting the lipophilic binding site of transcription factor EthR

Stewart Cole, Benoit Lechartier

A structure-guided fragment-based approach was used to target the lipophilic allosteric binding site of Mycobacterium tuberculosis EthR. This elongated channel has many hydrophobic residues lining the binding site, with few opportunities for hydrogen bondi ...

Portland Press Ltd2014

On the Nature of Interactions of Radicals with Polar Molecules

Jeremy Samuel Arey, Peter Rudolf Tentscher

Solvated radicals play an important role in many areas of chemistry, but to date, the nature of their interactions with polar solvent molecules lacks chemical interpretation. We present a computational quantum chemical analysis of the binding motives of bi ...

American Chemical Society2013

Evidence for hydrogen generation in laser- or spark-induced cavitation bubbles

Mohamed Farhat, Marc Tinguely

The growing use of focused lasers or electric sparks to generate cavitation bubbles raises concerns about the possible alteration of gas content during the initiation process and its effect on bubble dynamics. We provide experimental evidence that hydrogen ...

American Institute of Physics2013

Computational Quantum Chemical Studies on Radicals

Peter Rudolf Tentscher

Radicals play an important role in many areas of chemistry, such as atmospheric, aquatic, polymer, and biological, to name a few. Radicals are often highly reactive species which are short-lived and therefore harder to study by experimental techniques. In ...

EPFL2013

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