Publications associées à Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations

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

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

Quantum Protocols for ML, Physics, and Finance

Grzegorz Adam Gluch

In this thesis, we give new protocols that offer a quantum advantage for problems in ML, Physics, and Finance. Quantum mechanics gives predictions that are inconsistent with local realism. The experiment proving this fact (Bell, 1964) gives a quantum proto ...

EPFL2024

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

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

The role of the pion in the lineshape of the X(3872)

Riccardo Rattazzi, Alfredo Glioti, Angelo Esposito

We determine the contribution of long-range pion interactions to the X(3872) dynamics, assuming it is a loosely bound D-0(D) over bar*(0) molecule. Our result is based on the distorted wave Born approximation in non-relativistic quantum mechanics. Despite ...

Elsevier2023

Landing Proteins on Graphene Trampoline Preserves Their Gas-Phase Folding on the Surface

Klaus Kern, Stephan Rauschenbach, Sven Alexander Szilagyi, Hannah Julia Ochner

Molecule-surface collisions are known to initiate dynamics that lead to products inaccessible by thermal chemistry. These collision dynamics, however, have mostly been examined on bulk surfaces, leaving vast opportunities unexplored for molecular collision ...

AMER CHEMICAL SOC2023

High-order accurate entropy stable adaptive moving mesh finite difference schemes for special relativistic (magneto)hydrodynamics

Junming Duan

This paper develops high-order accurate entropy stable (ES) adaptive moving mesh finite difference schemes for the two- and three-dimensional special relativistic hydrodynamic (RHD) and magnetohydrodynamic (RMHD) equations, which is the high-order accurate ...

ACADEMIC PRESS INC ELSEVIER SCIENCE2022

Mass-Zero constrained dynamics and statistics for the shell model in magnetic field

Sara Bonella, David Daniel Girardier, Alessandro Coretti

In several domains of physics, including first principle simulations and classical models for polarizable systems, the minimization of an energy function with respect to a set of auxiliary variables must be performed to define the dynamics of physical degr ...

EDP Sciences, Springer2021

Non-classical photon-phonon correlations at room temperature

Santiago Tarrago Velez

With the development of quantum optics, photon correlations acquired a prominent role as a tool to test our understanding of physics, and played a key role in verifying the validity of quantum mechanics. The spatial and temporal correlations in a light fie ...

EPFL2021

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

Atomistic dynamics of elimination and nucleophilic substitution disentangled for the F- + CH3CH2Cl reaction

Eduardo Carrascosa Casado

Chemical reaction dynamics are studied to monitor and understand the concerted motion of several atoms while they rearrange from reactants to products. When the number of atoms involved increases, the number of pathways, transition states and product chann ...

NATURE PORTFOLIO2021

Nuclear Quantum Effects: Fast and Accurate

Venkat Kapil

Atomistic simulations are a bottom up approach that predict properties of materials by modelling the quantum mechanical behaviour of all electrons and nuclei present in a system. These simulations, however, routinely assume nuclei to be classical particles ...

EPFL2020

Superexchange mechanism and quantum many body excitations in the archetypal di-Cu oxo-bridge

Cédric Weber, Edward Baxter Linscott

The hemocyanin protein binds and transports molecular oxygen via two copper atoms at its core. The singlet state of the Cu2O2 core is thought to be stabilised by a superexchange pathway, but detailed in situ computational analysis is complicated by the mul ...

NATURE PUBLISHING GROUP2020

Electronic Structure and Topology of Novel Materials

Antimo Marrazzo

The ground and excited electronic states are responsible for several materials' properties. The modern capability of rapidly solving on a computer the fundamental equations of relativistic or semi-relativistic quantum mechanics allows to compute the electr ...

EPFL2019

Preparation and Decay of a Single Quantum of Vibration at Ambient Conditions

Christophe Marcel Georges Galland, Vivishek Sudhir, Kilian Robert Seibold, Nils Kipfer, Mitchell David Anderson, Santiago Tarrago Velez

A single quantum of excitation of a mechanical oscillator is a textbook example of the principles of quantum physics. But mechanical oscillators, despite their pervasive presence in nature and modem technology, do not genetically exist in an excited Fock s ...

American Physical Society2019

Ab initio thermodynamics of liquid and solid water

Michele Ceriotti, Bingqing Cheng, Edgar Albert Engel

Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic fluctuations, and proto ...

National Academy of Sciences2019

Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations

Michele Ceriotti, Venkat Kapil

Metal–organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexibility and complexity of the molecular scaffold pose a considerable challenge ...

2019

Nuclear quantum effects enter the mainstream

Michele Ceriotti

Atomistic simulations of chemical, biological and materials systems have become increasingly precise and predictive owing to the development of accurate and efficient techniques that describe the quantum mechanical behaviour of electrons. Nevertheless, the ...

2018

Ultra-coherent nano-mechanical resonators for quantum optomechanics at room temperature

Amir Hossein Ghadimi

Mechanical oscillators are among the most important scientific tools in the modern physics. From the pioneering experiments in 18th by founding fathers of modern physics such as Newton, Hooke and Cavendish to the ground braking experiments in the 21th cent ...

EPFL2018

Intrinsic structure of pentapeptide Leu-enkephalin: geometry optimization and validation by comparison of VSCF-PT2 calculations with cold ion spectroscopy

Oleg Boyarkine, Vladimir Kopysov, Aleksandr Pereverzev, Robert Benny Gerber

The intrinsic structure of an opioid peptide [Ala2, Leu5]-leucine enkephalin (ALE) has been investigated using first-principles based vibrational self-consistent field (VSCF) theory and cold ion spectroscopy. IR-UV double resonance spectroscopy revealed th ...

2018