Search

6 results in Authors: Rodolphe Vuilleumier

Physical Chemistry

Working Paper

A First-Principles Computational Comparison of the Aqueous Anatase TiO2 (001) Interface and the Disordered, Fluorinated TiO2 Interface

Kyle Reeves, Damien Dambournet, Christel Laberty-Robert, Rodolphe Vuilleumier, Mathieu Salanne

Version 1 posted 12 September 2018

1,146

Downloads

Theoretical and Computational Chemistry

Working Paper

Vibrational circular dichroism spectroscopy with a classical polarizable force field: alanine in the gas and condensed phases

Jessica Bowles, Sascha Jähnigen, Federica Agostini, Rodolphe Vuilleumier, Anne Zehnacker, Florent Calvo, Carine Clavaguera

Version 2 posted 21 December 2023

290

Downloads

Theoretical and Computational Chemistry

Working Paper

Carbon Species Solvated in Molten Carbonate Electrolyser Cell from First-Principles Simulations

Antoine Carof, François-Xavier Coudert, Dario Corradini, Dominika Lesnicki, elsa desamele, Rodolphe Vuilleumier

Version 2 posted 14 September 2020

784

Downloads

Chemical Engineering and Industrial Chemistry

Working Paper

Guidelines for Machine Learning Yield Prediction from Small-Size Literature Dataset

Jules Schleinitz, Maxime Langevin, Yanis Smail, Benjamin Wehnert, Laurence Grimaud, Rodolphe Vuilleumier

Version 2 posted 18 May 2022

1,167

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

Explaining and avoiding failures modes in goal-directed generation

Maxime Langevin, Rodolphe Vuilleumier, Marc Bianciotto

Version 2 posted 10 November 2021

689

Downloads

Physical Chemistry

Working Paper

Influence of the environment on the infrared spectrum of alanine: an effective modes analysis

Jessica Bowles, Sascha Jähnigen, Rodolphe Vuilleumier, Florent Calvo, Carine Clavaguéra, Federica Agostini

Version 2 posted 06 February 2024

238

Downloads

Search

Refine Search

6 results in Rodolphe Vuilleumier in Authors: Rodolphe Vuilleumier

A First-Principles Computational Comparison of the Aqueous Anatase TiO2 (001) Interface and the Disordered, Fluorinated TiO2 Interface

Vibrational circular dichroism spectroscopy with a classical polarizable force field: alanine in the gas and condensed phases

Carbon Species Solvated in Molten Carbonate Electrolyser Cell from First-Principles Simulations

Guidelines for Machine Learning Yield Prediction from Small-Size Literature Dataset

Explaining and avoiding failures modes in goal-directed generation

Influence of the environment on the infrared spectrum of alanine: an effective modes analysis

6 results in Authors: Rodolphe Vuilleumier