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Physical Chemistry

Working Paper

The genesis of OH-stretching vibrational circular dichroism in chiral molecular crystals

Sascha Jähnigen, Rodolphe Vuilleumier, Anne Zehnacker

Version 1 posted 29 November 2024

110

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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

1,153

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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

798

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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

1,180

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1

Citations

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

257

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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

701

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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

300

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7 results in Rodolphe Vuilleumier in Authors: Rodolphe Vuilleumier

The genesis of OH-stretching vibrational circular dichroism in chiral molecular crystals

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

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

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

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

Explaining and avoiding failures modes in goal-directed generation

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

7 results in Authors: Rodolphe Vuilleumier