Publications associées à Photophysics of a copper phenanthroline elucidated by trajectory and wavepacket-based quantum dynamics: a synergetic approach

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

On the Convergence to the Non-equilibrium Steady State of a Langevin Dynamics with Widely Separated Time Scales and Different Temperatures

Nicolas Macris, Emanuele Mingione, Diego Alberici

We study the solution of the two-temperature Fokker-Planck equation and rigorously analyse its convergence towards an explicit non-equilibrium stationary measure for long time and two widely separated time scales. The exponential rates of convergence are e ...

Springer Int Publ Ag2024

Charge-Transfer States in Organic Nanowires

Lucile Annie Chassat

Charge separation processes in organic semiconductors play a pivotal role in diverse applications ranging from photovoltaics to photocatalysis. Understanding these mechanisms, particularly the role of hybrid charge-transfer (CT) states, is essential for ad ...

EPFL2024

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

Amer Chemical Soc2024

Growth and investigation of Argon thin films adsorbed on graphite by means of Ultrafast Electron Diffraction

Paolo Usai

Starting from our big universe to the microscopic world, phase transitions play an important role in nature. Just after the Big Bang our universe experienced multiple phase transitions, from high-temperature plasma to the matter we know today. Phase transi ...

EPFL2023

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

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

Search for direct pair production of supersymmetric partners of τ leptons in the final state with two hadronically decaying τ leptons and missing transverse momentum in proton-proton collisions at √s=13 TeV

Rakesh Chawla, Andrea Rizzi, Matthias Finger, Federica Legger, Matteo Galli, Sun Hee Kim, Jian Zhao, João Miguel das Neves Duarte, Tagir Aushev, Hua Zhang, Alexis Kalogeropoulos, Yixing Chen, Tian Cheng, Ioannis Papadopoulos, Gabriele Grosso, Valérie Scheurer, Meng Xiao, Qian Wang, Michele Bianco, Varun Sharma, Joao Varela, Sourav Sen, Ashish Sharma, Seungkyu Ha, David Vannerom, Csaba Hajdu, Sanjeev Kumar, Sebastiana Gianì, Kun Shi, Abhisek Datta, Miao Hu, Siyuan Wang, Muhammad Waqas, Anton Petrov, Jian Wang, Yi Zhang, Lei Zhang, Muhammad Ansar Iqbal, Yong Yang, Xin Sun, Muhammad Ahmad, , , , , , , , , , , , , , , , , , , , , , , , , , , , , ,

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

Backtracking Dynamical Cavity Method

Freya Behrens, Lenka Zdeborová, Barbora Hudcová

The cavity method is one of the cornerstones of the statistical physics of disordered systems such as spin glasses and other complex systems. It is able to analytically and asymptotically exactly describe the equilibrium properties of a broad range of mode ...

American Physical Society2023

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Tommaso Chiarotti

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

EPFL2023

Controlling surface effects in extremely high aspect ratio gold plasmonic electrodes

Christian Santschi, Olivier Martin, Marco Riccardi

Nanofabrication is key to many technological advances, especially the challenge of merging nanophotonics with electronics. Here, we investigate the fabrication process of plasmonic interdigitated gold electrodes having a very high aspect ratio (i.e. long a ...

ELSEVIER2022

Dynamical Control of Nuclear Isomer Depletion via Electron Vortex Beams

Fabrizio Carbone, Simone Gargiulo

Some nuclear isomers are known to store a large amount of energy over long periods of time, with a very high energy-to-mass ratio. Here, we describe a protocol to achieve the external control of the isomeric nuclear decay by using electron vortex beams who ...

AMER PHYSICAL SOC2022

Single molecule fluorescence and phosphorescence studies using a scanning tunneling microscope

Abhishek Grewal

This thesis investigates novel single-molecule luminescence phenomena at their inherent, sub-molecular length scale. The microscopic understanding of luminescence processes will be crucial for the continued improvement of organic optoelectronic and semicon ...

EPFL2022

Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution

Philip Robin Loche

Although important for atmospheric processes and gas-phase catalysis, very little is known about the hydration state of ions in the vapor phase. Here we study the evaporation energetics and kinetics of a chloride ion from liquid water by molecular dynamics ...

NATURE PORTFOLIO2022

Site-selective overgrowth of Ag nanocrystals by Polyvinylpyrrolidone-mediated atom deposition by Ostwald ripening

Francesco Stellacci, Paulo Henrique Jacob Silva, Alejandro Lapresta Fernandez

The growth modulation of metal nanocrystals (NCs) by Ostwald ripening (OR) involves control of the relocation of matter by diffusional mass transfer from the dissolution of small nanocrystals (SNCs) towards large nanocrystals whose surface energy is lower. ...

ELSEVIER2022

Mutual information in changing environments: Nonlinear interactions, out-of-equilibrium systems, and continuously varying diffusivities

Daniel Maria Busiello, Giorgio Nicoletti

Biochemistry, ecology, and neuroscience are examples of prominent fields aiming at describing interacting systems that exhibit nontrivial couplings to complex, ever-changing environments. We have recently shown that linear interactions and a switching envi ...

AMER PHYSICAL SOC2022

Ultrafast Resonant Interatomic Coulombic Decay Induced by Quantum Fluid Dynamics

Marcel Drabbels, Daniela Rupp, Andrew Daniel Bonnar Clark, Verónica Oliver Álvarez de Lara

Interatomic processes play a crucial role in weakly bound complexes exposed to ionizing radiation; therefore, gaining a thorough understanding of their efficiency is of fundamental importance. Here, we directly measure the timescale of interatomic Coulombi ...

American Physical Society2021

Equilibrium and non-equilibrium furanose selection in the ribose isomerisation network

Paolo De Los Rios, Francesco Piazza, Shiling Liang, Daniel Maria Busiello

The exclusive presence of beta -D-ribofuranose in nucleic acids is still a conundrum in prebiotic chemistry, given that pyranose species are substantially more stable at equilibrium. However, a precise characterisation of the relative furanose/pyranose fra ...

Nature Research2021

Fluctuation-dissipation relations in the absence of detailed balance: formalism and applications to active matter

Ignacio Pagonabarraga Mora, Sara Dal Cengio

We present a comprehensive study about the relationship between the way detailed balance is broken in non-equilibrium systems and the resulting violations of the fluctuation-dissipation theorem. Starting from stochastic dynamics with both odd and even vari ...

IOP PUBLISHING LTD2021