Publications associées à Kinetic isotope effects and how to describe them

Applications of the thawed Gaussian approximation to electronic spectroscopy

The exploration of electronically excited states and the study of diverse photochemical and photophysical processes are the main goals of molecular electronic spectroscopy. Exact quantum-mechanical simulation of such experiments is, however, beyond current ...

EPFL2024

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach

Ursula Röthlisberger

Base excision repair enzymes (BERs) detect and repair oxidative DNA damage with efficacy despite the small size of the defects and their often only minor structural impact. A charge transfer (CT) model for rapid scanning of DNA stretches has been evoked to ...

Swiss Chemical Soc2024

Room-Temperature Quantum Optomechanics and Free-Electron Quantum Optics

Guanhao Huang

Quantum optics studies how photons interact with other forms of matter, the understanding of which was crucial for the development of quantum mechanics as a whole. Starting from the photoelectric effect, the quantum property of light has led to the develop ...

EPFL2024

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Fabio Pietrucci, Sara Bonella, David Daniel Girardier

Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...

Aip Publishing2023

Gas/Surface reactions probed by reflection absorption infrared spectroscopy

Harmina Vejayan

In my thesis, I present an investigation of the dissociation reactions of gas phase molecules on single crystal metal surfaces studied by a molecular beam in combination with Reflection Absorption Infrared Spectroscopy (RAIRS). Two gas/surface systems were ...

EPFL2023

Mercury Isotope Fractionation during Dark Abiotic Reduction of Hg(II) by Dissolved, Surface-Bound, and Structural Fe(II)

Lorenz Schwab

Stable mercury (Hg) isotope ratios are an emerging tracer for biogeochemical transformations in environmental systems, but their application requires knowledge of isotopic enrichment factors for individual processes. We investigated Hg isotope fractionatio ...

Amer Chemical Soc2023

The role of isotope mass and transport for H-mode access in tritium containing plasmas at JET with ITER-like wall

Henri Weisen, Marco Wischmeier, Mikhail Maslov, Javier García Hernández, Nicola Vianello, Haomin Sun

The required heating power, P-LH, to access the high confinement regime (H-mode) in tritium containing plasmas is investigated in JET with ITER-like wall at a toroidal magnetic field of B-t = 1.8 T and a plasma current of I-p = 1.7 MA. PLH, also referred t ...

IOP Publishing Ltd2023

Modelling of metal alloys in realistic conditions with machine learning

Nataliya Lopanitsyna

Computer simulations based on statistical methods have emerged as a powerful tool for studying structure-property relationships at the atomistic level. However, to provide reliable insights into materials in realistic conditions, it is essential to accurat ...

EPFL2023

Imaging and controlling coherent phonon wave packets in single graphene nanoribbons

Klaus Kern, Yang Luo

The motion of atoms is at the heart of any chemical or structural transformation in molecules and materials. Upon activation of this motion by an external source, several (usually many) vibrational modes can be coherently coupled, thus facilitating the che ...

Nature Portfolio2023

Unbiasing time-dependent Variational Monte Carlo by projected quantum evolution

Giuseppe Carleo, Filippo Vicentini, Clemens Giuliani, Alessandro Sinibaldi

We analyze the accuracy and sample complexity of variational Monte Carlo approaches to simulate the dynamics of many-body quantum systems classically. By systematically studying the relevant stochastic estimators, we are able to: (i) prove that the most us ...

Verein Forderung Open Access Publizierens Quantenwissenschaf2023

Emergence of Classical Magnetic Order from Anderson Towers: Quantum Darwinism in Action

Frédéric Mila

Environment is assumed to play a negative role in quantum mechanics, destroying the coherence in a quantum system and, thus, randomly changing its state. However, for a quantum system that is initially in a degenerate ground state, the situation could be d ...

American Physical Society2023

Quantum process tomography with unsupervised learning and tensor networks

Giuseppe Carleo

The impressive pace of advance of quantum technology calls for robust and scalable techniques for the characterization and validation of quantum hardware. Quantum process tomography, the reconstruction of an unknown quantum channel from measurement data, r ...

Nature Portfolio2023

Universal machine learning for the response of atomistic systems to external fields

Yaolong Zhang

Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom included in curren ...

Nature Portfolio2023

Self-correcting quantum many-body control using reinforcement learning with tensor networks

Friederike Metz

Quantum many-body control is a central milestone en route to harnessing quantum technologies. However, the exponential growth of the Hilbert space dimension with the number of qubits makes it challenging to classically simulate quantum many-body systems an ...

NATURE PORTFOLIO2023

Enriching the Computational Toolbox for Organocatalysis

Simone Gallarati

Organocatalysis has evolved significantly over the last decades, becoming a pillar of synthetic chemistry, but traditional theoretical approaches based on quantum mechanical computations to investigate reaction mechanisms and provide rationalizations of ca ...

EPFL2023

State-to-state surface scattering of methane studied by bolometric infrared laser tagging detection

Bo-Jung Chen

State-to-state molecule/surface scattering experiments prepare the incident molecules in a specific quantum state and measure the quantum state distribution of the scattered molecules. The comparison of state resolved experiments with theory can serve as s ...

EPFL2022

Electrokinetic, electrochemical, and electrostatic surface potentials of the pristine water liquid-vapor interface

Philip Robin Loche

Although conceptually simple, the air-water interface displays rich behavior and is subject to intense experimental and theoretical investigations. Different definitions of the electrostatic surface potential as well as different calculation methods, each ...

AIP Publishing2022

Quantum dynamics of dissipative Kerr solitons

Vincenzo Savona, Kilian Robert Seibold, Riccardo Rota, Fabrizio Minganti

Dissipative Kerr solitons arising from parametric gain in ring microresonators are usually described within a classical mean-field framework. Here, we develop a quantum-mechanical model of dissipative Kerr solitons in terms of the Lindblad master equation ...

AMER PHYSICAL SOC2022

Persistence of the isotopic signature of pentavalent uranium in magnetite

Rizlan Bernier-Latmani, Barbora Bártová, Zezhen Pan

Uranium isotopic signatures can be harnessed to monitor the reductive remediation of subsurface contamination or to reconstruct paleo-redox environments. However, the mechanistic underpinnings of the isotope fractionation associated with U reduction remain ...

2022