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Materials Science

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Theoretical and Computational Chemistry

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emmanuel ren

5 results in Authors: emmanuel ren

Theoretical and Computational Chemistry

Prediction of Diffusion Coefficient Through Machine Learning Based on Transition State Theory Descriptors

Emmanuel Ren, François-Xavier Coudert

Version 2 posted 25 March 2024

510

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Theoretical and Computational Chemistry

Enhancing Gas Separation Selectivity Prediction through Novel Descriptors

Emmanuel Ren, François-Xavier Coudert

Version 3 posted 21 August 2023

498

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Theoretical and Computational Chemistry

Thermodynamic Exploration of Xenon/krypton Separation Based on a High-Throughput Screening

Emmanuel Ren, François-Xavier Coudert

Version 1 posted 09 March 2021

362

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Theoretical and Computational Chemistry

The FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

Zak E. Hughes, emmanuel ren, Joseph C. R. Thacker, benjamin symons, arnaldo silva, Paul Popelier

Version 1 posted 18 June 2019

474

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Theoretical and Computational Chemistry

Rapid Adsorption Enthalpy Surface Sampling (RAESS) to Characterize Nanoporous Materials

Emmanuel Ren, François-Xavier Coudert

Version 2 posted 13 December 2022

171

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