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Concept

Chalcogénure d'hydrogène

Publications associées (32)

Assembly of Robust Holmium-Directed 2D Metal-Organic Coordination Complexes and Networks on the Ag(100) Surface

Harald Brune

We describe the formation of lanthanide-organic coordination networks and complexes under ultra-high-vacuum conditions on a clean Ag(100) surface. The structures comprise single Ho atoms as coordination centers and 1,4-benzenedicarboxylate (from terephtali ...

AMER CHEMICAL SOC2018

Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations

Michele Ceriotti

Nuclear quantum effects (NQEs) cause the nuclei of light elements like hydrogen to delocalize, affecting numerous properties of water and aqueous solutions, such as hydrogen-bonding and proton transfer barriers. Here, we address the prototypical case of aq ...

2018

Reversible Dihydrogen Activation and Hydride Transfer by a Uranium Nitride Complex

Marinella Mazzanti, Farzaneh Fadaei Tirani, Marta Falcone

Cleavage of dihydrogen is an important step in the industrial and enzymatic transformation of N2 into ammonia. The reversible cleavage of dihydrogen was achieved under mild conditions (room temperature and 1 atmosphere of H2) by the molecular uranium nitri ...

Wiley-VCH Verlag GmbH2018

Long-lived Photo-Charges in 1D Helical Organic Semiconductor Nanostructures

Regina Judith Hafner

The formation of photoexcited states in organic semiconductors, their separation into long-lived or stable charge carriers, as well as the charge transport are critical processes relevant to several important research fields and emerging technologies. Whil ...

EPFL2018

On Lewis acidity/basicity and hydrogen bonding in the equation-of-state approach

Vassily Hatzimanikatis

The central objective of this work is to revisit the development of the widely used Lewis acidity/basicity scales and seek possibilities for their eventual unification. The primary focus is on hydrogen bonding interactions which are dealt with the estimati ...

Academic Press Ltd- Elsevier Science Ltd2017

Simulating Energy Relaxation in Pump-Probe Vibrational Spectroscopy of Hydrogen-Bonded Liquids

Michele Ceriotti

We introduce a nonequilibrium molecular dynamics simulation approach, based on the generalized Langevin equation, to study vibrational energy relaxation in pump probe spectroscopy. A colored noise thermostat is used to selectively excite a set of vibration ...

Amer Chemical Soc2017

A Water-Bridged H-Bonding Network Contributes to the Catalysis of the SAM-Dependent C-Methyltransferase HcgC

Xile Hu, Tao Xu, Lichen Bai

[Fe]-hydrogenase hosts an iron-guanylylpyridinol (FeGP) cofactor. The FeGP cofactor contains a pyridinol ring substituted with GMP, two methyl groups, and an acylmethyl group. HcgC, an enzyme involved in FeGP biosynthesis, catalyzes methyl transfer from S- ...

Wiley-VCH Verlag GmbH2017

Transition metal clusters on h-BN/Rh(111) : surface interaction and catalytic activity

Hamed Achour

The main aim of this dissertation is to study the catalytic aspects of very small transition metal clusters supported on h-BN/Rh(111). The catalytic reactions of interest were ammonia synthesis and CO oxidation on mass selected and soft landed iron and pla ...

EPFL2017

Strong Coupling between Nanofluidic Transport and Interfacial Chemistry: How Defect Reactivity Controls Liquid-Solid Friction through Hydrogen Bonding

Gabriele Tocci

Defects are inevitably present in nanofluidic systems, yet the role they play in nanofluidic transport remains poorly understood. Here, we report ab initio molecular dynamics (AIMD) simulations of the friction of liquid water on defective graphene and boro ...

Amer Chemical Soc2016

Vibrational Signatures of Conformer-Specific Intramolecular Interactions in Protonated Tryptophan

Oleg Boyarkine, Natalia Nagornova, Aleksandr Pereverzev

Because of both experimental and computational challenges, protonated tryptophan has remained the last aromatic amino acid for which the intrinsic structures of low-energy conformers have not been unambiguously solved. The IR-IR UV hole-burning spectroscop ...

Amer Chemical Soc2016

Molecular thermodynamics of metabolism: hydration quantities and the equation-of-state approach

Vassily Hatzimanikatis, Meriç Ataman, Noushin Hadadi

The present work is part of a series of papers aiming at a thorough understanding of the thermodynamics of metabolism over a broad range of external conditions. The focus here is on the systematic study of solvation/hydration of a variety of fluids via an ...

Royal Soc Chemistry2016

Two-dimensional honeycomb network through sequence-controlled self-assembly of oligopeptides

Klaus Kern, Stephan Rauschenbach, Sabine Abb

The sequence of a peptide programs its self-assembly and hence the expression of specific properties through non-covalent interactions. A large variety of peptide nanostructures has been designed employing different aspects of these non-covalent interactio ...

Nature Publishing Group2016