Molecular-Atomic Transition along the Deuterium Hugoniot Curve with Coupled Electron-Ion Monte Carlo Simulations

À propos
Confidentialité
Mentions légales

Graph Chatbot

Publications associées (29)

Weakly nonlinear versus semi-linear models of the nonlinear evolution of the centrifugal instability

François Gallaire, Eunok Yim

We carry out a weakly nonlinear analysis of the centrifugal instability for a columnar vortex in a rotating fluid, and compare the results to those of the semi-linear model derived empirically by Yim et al. (J. Fluid Mech., vol. 897, 2020, A34). The asympt ...

Cambridge University Press2023

Computational Studies for the Design of Metalloenzyme Mimics

Guido Frisari

At present, there is no general standard automated method for engineering metalloenzymes, industrially-relevant systems able to catalyze environmentally friendly reactions. One of the most studied natural metalloenzymes is the second isoform of human carbo ...

EPFL2023

Influence of Viscous Lubricant on Nucleation and Propagation of Frictional Ruptures

Marie Estelle Solange Violay, François Xavier Thibault Passelègue, Federica Paglialunga

Fluids are pervasive in the Earth's crust and saturate fractures and faults. The combination of fluids and gouge layers developing along faults can generate fluids of different viscosities. Such viscous fluids were found to influence the reactivation, fric ...

2023

High-order geometric integrators for nonadiabatic molecular quantum dynamics and their applications to explore conical intersections

Seonghoon Choi

Accurate simulations of molecular quantum dynamics are crucial for understanding numerous natural processes and experimental results. Yet, such high-accuracy simulations are challenging even for relatively simple systems where the Born-Oppenheimer approxim ...

EPFL2022

Electronic Structure of InAs and InSb Surfaces: Density Functional Theory and Angle-Resolved Photoemission Spectroscopy

Gabriel Aeppli, Vladimir N. Strocov

The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, the electronic structure of InAs(001), InAs(111), and InSb(110) surfaces is studied ...

WILEY2022

HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

Nicola Marzari, Matteo Cococcioni, Iurii Timrov

We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V ) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive superce ...

ELSEVIER2022

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Anne-Clémence Corminboeuf, Veronika Juraskova, Rubén Laplaza Solanas, Frédéric Célerse

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

Computational Studies of the Proton-Coupled Metal Ion Transport in the SLC11/NRAMP Family of Transporters

Maria Letizia Merlini

In the last years, it has been demonstrated a link between the overload of metal ions inside nervous system cells and the onset of severe neurodegenerative diseases. This prompted the investigation of the structural and functional properties of transporter ...

EPFL2022

Characterization and prediction of peptide structures on inorganic surfaces

Dmitrii Maksimov

Interfaces between peptides and metallic surfaces are the subject of great interest for possible use in technological and medicinal applications, mainly since organic systems present an extensive range of functionalities, are abundant, cheap, and exhibit l ...

EPFL2022

Page 2 sur 2