Concept

Géométrie moléculaire pyramidale trigonale

Publications associées (19)

Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy

Combining experimental and ab initio core-level photoelectron spectroscopy (periodic DFT and quantum chemistry calculations), we elucidated how ammonia molecules bond to the hydroxyls of the (H,OH)-Si(001) model surface at a temperature of 130 K. Indeed, t ...

AMER CHEMICAL SOC2020

Energy and orientation independence of the channel branching in Ne* + ND3 chemi-ionisation

Andreas Osterwalder, Sean Dennis Steven Gordon

Collisions of excited neon atoms with ammonia molecules can lead to two reaction processes, dissociative ionisation and Penning ionisation. Both processes result in the ionisation of the ammonia molecule and redistribution of the electronic energy into the ...

2019

First-principles calculations of stacking fault energies in Mg-Y, Mg-Al and Mg-Zn alloys and implications for < c plus a > activity

William Curtin, Binglun Yin, Zhaoxuan Wu

Mg-3wt.%RE alloys show substantially enhanced < c + a > activity as compared to pure Mg or other Mg-Al, Mg-Zn alloys of similar grain sizes. Activation of < c + a > slip has been postulated to be associated with the reduction of the basal Li stacking fault ...

Pergamon-Elsevier Science Ltd2017

Polarizable Density Embedding: A New QM/QM/MM-Based Computational Strategy

We present a new QM-/QM/MM-based Model for calculating molecular properties and excited states,of solute-solvent systems. We denote this new approach the polarizable density embedding (PDE) model, and represents an extension of our previously developed pol ...

Amer Chemical Soc2015

New Zn(II) complexes with N2S2 Schiff base ligands. Experimental and theoretical studies of the role of Zn(II) in disulfide thiolate-exchange

Kurt Schenk, Maryam Bagheri

Described are the synthesis and characterization of two, potentially tetradentate, N2S2 Schiff-base ligands, containing a disulfide bond, N,N'-bis(3-phenylprop-2-en-l-ylidene)-2,2'-disulfanediyldianiline (L-1) and N,N'-bis(3,3-diphenylprop-2-en-1-ylidene)- ...

Elsevier2014

Structure Sensitivity of 2-Methyl-3-butyn-2-ol Hydrogenation on Pd: Computational and Experimental Modeling

Lioubov Kiwi, Rocio Micaela Crespo Quesada

In the frame of DFT paradigms, the adsorption of 2-methyl-3-butyn-2-ol (MBY) and 2-methyl-3-buten-2-ol (MBE) on a Pd-30 cluster, including both {100} and {111} faces, was studied along with the pathways involved in the hydrogenation, taking place on plane ...

American Chemical Society2014

Speciation of aqueous tellurium(IV) in hydrothermal solutions and vapors, and the role of oxidized tellurium species in Te transport and gold deposition

Lothar Helm, Pascal Grundler

Despite the close association between tellurium (Te) and gold (Au) in many epithermal, orogenic, and intrusion-related hydrothermal ore deposits, the hydrothermal chemistry of Te remains poorly understood. We studied the protonation/ deprotonation and stru ...

Elsevier2013

Electrochemical behavior of ammonia at Ni/Ni(OH)2 electrode

Christos Comninellis, Agnieszka Kapalka

The electrochemical oxidation of ammonia was investigated on a Ni/Ni(OH)(2) electrode prepared by potential cycling of a Ni electrode in 1 M NaClO4. It was found that oxidation of ammonia is strongly pH dependent and proceeds mainly at pH values above 7. T ...

Elsevier2010

Photophysics and Photochemistry from First Principles

Matteo Guglielmi

Quantum chemical methods are important tools for the predictions of electronic structure and energetics of molecules providing the interpretation of spectroscopic experiments and reaction mechanisms. In this thesis, density functional theory (DFT) and wave ...

EPFL2010

Fine structure of exciton complexes in high-symmetry quantum dots: Effects of symmetry breaking and symmetry elevation

Elyahou Kapon, Alok Rudra, Marc-André Dupertuis, Daniel Oberli

Quantum dots (QDs) of high symmetry (e.g., C3v) have degenerate bright exciton states, unlike QDs of C2v symmetry, making them intrinsically suitable for the generation of entangled photon pairs. Deviations from C3v symmetry are detected in real QDs by pol ...

American Physical Society2010

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