Publications associées à Dihydrogène (cation)

Large-cage occupation and quantum dynamics of hydrogen molecules in sII clathrate hydrates

Richard Gaal, Livia Eleonora Bove Kado, Umbertoluca Ranieri

Hydrogen clathrate hydrates are ice-like crystalline substances in which hydrogen molecules are trapped inside polyhedral cages formed by the water molecules. Small cages can host only a single H-2 molecule, while each large cage can be occupied by up to f ...

Aip Publishing2024

Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics

Jiri Vanicek, Alan Scheidegger, Nikolay Golubev

Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of small polyatomic molecules searching for a long-lasting oscillatory dynamics of ...

AIP Publishing2022

Microscopic picture of paraelectric perovskites from structural prototypes

Nicola Marzari, Giovanni Pizzi, Michele Kotiuga, Boris Kozinsky

We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...

AMER PHYSICAL SOC2022

SPAHM: the spectrum of approximated Hamiltonian matrices representations

Anne-Clémence Corminboeuf, Ksenia Briling, Alberto Fabrizio

Physics-inspired molecular representations are the cornerstone of similarity-based learning applied to solve chemical problems. Despite their conceptual and mathematical diversity, this class of descriptors shares a common underlying philosophy: they all r ...

2022

A general and efficient framework for atomistic machine learning

Félix Benedito Clément Musil

Over the last two decades, many technological and scientific discoveries, ranging from the development of materials for energy conversion and storage through the design of new drugs, have been accelerated by the use of preliminary in silico experiments, to ...

EPFL2021

Revisiting Cation Complexation and Hydrogen Bonding of Single-Chain Polyguluronate Alginate

Modifying the properties of bio-based materials has garnered increasing interest in recent years. In related applications, the ability of alginates to complex with metal ions has been shown to be effective in liquid-to-gel transitions, useful in the develo ...

American Chemical Society2021

Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW

Alfredo Pasquarello, Aleksei Tal, Wei Chen

We extend the quasiparticle self-consistent approach beyond the GW approximation by using a range separated vertex function. The developed approach yields band gaps, dielectric constants, and band positions with an accuracy similar to highest-level electro ...

2021

Quantification of hydrogen in nanostructured hydrogenated passivating contacts for silicon photovoltaics combining SIMS-APT-TEM: A multiscale correlative approach

Franz-Josef Haug, Aïcha Hessler-Wyser, Quentin Thomas Jeangros, Mario Joe Lehmann

Multiscale characterization of the hydrogenation process of silicon solar cell contacts based on c-Si/SiOx/ncSiCx(p) has been performed by combining dynamic secondary ion mass-spectrometry (D-SIMS), atom probe tomography (APT), and transmission electron mi ...

ELSEVIER2021

Multiple dehydrogenation reactions of negative ions in low pressure silane plasma chemistry

Christoph Hollenstein, Alan Howling, Antoine Descoeudres

Micro-particle formation in low pressure silane (SiH4) plasmas has been of technical interest and concern for at least 40 years. Negative ion plasma chemistry is a candidate for the initial nucleation, which has been extensively studied both experimentally ...

2020

On-the-Fly ab initio Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules Reveals a Simple Mechanism of Decoherence

Jiri Vanicek, Tomislav Begusic, Nikolay Golubev

Irradiation of a molecular system by an intense laser field can trigger dynamics of both electronic and nuclear subsystems. The lighter electrons usually move on much faster, attosecond timescale but the slow nuclear rearrangement damps ultrafast electroni ...

2020