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

Quantum Dynamics of H-2 and D-2 Confined in Hydrate Structures as a Function of Pressure and Temperature

Philippe Gillet, Richard Gaal, Livia Eleonora Bove Kado, Umbertoluca Ranieri

We present an extensive study of the quantum dynamics of molecular hydrogen trapped within the nanocavities of two hydrate structures at low temperatures, namely, clathrate structure II and filled ice structure Cl. By inelastic neutron scattering measureme ...

AMER CHEMICAL SOC2019

High-throughput cryogenic spectroscopy for glycan analysis

Thomas Rizzo, Ahmed Ben Faleh, Stephan Warnke, Valeriu Scutelnic

A method for analyzing a plurality of molecules with cryogenic vibrational spectroscopy including the steps of providing a packet of molecules in a ionized form, injecting the packet into an ion mobility section, spatially separating the ions of the packet ...

2019

Combining ultra-high resolution ion-mobility spectrometry with cryogenic IR spectroscopy for the study of biomolecular ions

Thomas Rizzo, Ahmed Ben Faleh, Stephan Warnke, Robert Paul Pellegrinelli, Natalia Yalovenko

Double-resonance spectroscopic schemes in combination with cryogenic ion traps are the go-to techniques when isomer-specific high-resolution spectra are required for analysis of molecular ions. Their limitation lies in the requirement for well-resolved, is ...

2019

A Single Hydrogen Molecule as an Intensity Chopper in an Electrically Driven Plasmonic Nanocavity

Klaus Kern, Anna Maria Roslawska, Abhishek Grewal, Christoph Grosse

Photon statistics is a powerful tool for characterizing the emission dynamics of nanoscopic systems and their photophysics. Recent advances that combine correlation spectroscopy with scanning tunneling microscopy induced luminescence (STML) have allowed th ...

AMER CHEMICAL SOC2019

Mixed cation perovskite solid state solar cell and fabrication thereof

Michael Graetzel, Shaik Mohammed Zakeeruddin, Wolfgang Richard Tress, Michael Saliba, Konrad Domanski, Jiyoun Seo, Taisuke Matsui

A perovskite material including an organic-inorganic perovskite structure of formula (I), AnMX3 (I), n being the number of cation A and an integer >4, A being a monovalent cation selected from inorganic cations Ai and/or from organic cations Ao, M being a ...

2018

Geometric Integrators for Nonadiabatic Molecular Quantum Dynamics Induced by the Interaction with the Electromagnetic Field

Aurélien Kevin Fabrice Patoz

Understanding the elementary steps involved in a chemical reaction forms the cornerstone of physical chemistry research. One way to deepen this understanding is by studying chemical and physical processes using linear and nonlinear spectroscopic techniques ...

EPFL2017

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

Nicola Marzari, Oliviero Andreussi

We present an implicit solvation approach where the interface-between the quantum-mechanical solute and the surrounding environment is, described by a fully continuous permittivity built up with atomic-centered "soft" spheres. This approach combines many o ...

Amer Chemical Soc2017

Anomalous anisotropic exciton temperature dependence in rutile TiO2

Majed Chergui, Edoardo Baldini

Elucidating the details of electron-phonon coupling in semiconductors and insulators is a topic of pivotal interest, as it governs the transport mechanisms and is responsible for various phenomena such as spectral-weight transfers to phonon sidebands and s ...

2017

Functional Engineering of Perovskite Nanosheets: Impact of Lead Substitution on Exfoliation in the Solid Solution RbCa2-xPbxNb3O10

Filip Mateusz Podjaski, Teresa Katharina Dennenwaldt

Tuning the chemical composition and structure for targeted functionality in two-dimensional (2D) nanosheets has become a major objective in the rapidly growing area of 2D materials. In the context of photocatalysis, both miniaturization and extending the l ...

Wiley-V C H Verlag Gmbh2017

Chemical Distribution of Multiple Cation (Rb+, Cs+, MA(+), and FA(+)) Perovskite Materials by Photoelectron Spectroscopy

Michael Graetzel, Ulf Anders Hagfeldt, Michael Saliba, Juan-Pablo Correa-Baena, Silver Hamill Turren Cruz

Lead-based mixed perovskite materials have emerged in the last couple of years as promising photovoltaic materials. Recently, it was shown that improved material stability can be achieved by incorporating small amounts of inorganic cations (Cs+ and Rb+), p ...

American Chemical Society2017