| Transferable kinetic Monte Carlo models with thousands of reactions learned from molecular dynamics simulations E Chen, Q Yang, V Dufour-Décieux, CA Sing-Long, R Freitas, EJ Reed The Journal of Physical Chemistry A 123 (9), 1874-1881, 2019 | 11 | 2019 |
| Atomic-level features for kinetic Monte Carlo models of complex chemistry from molecular dynamics simulations V Dufour-Décieux, R Freitas, EJ Reed The Journal of Physical Chemistry A 125 (19), 4233-4244, 2021 | 4* | 2021 |
| Temperature extrapolation of molecular dynamics simulations of complex chemistry to microsecond timescales using kinetic models: Applications to hydrocarbon pyrolysis V Dufour-Décieux, B Ransom, AD Sendek, R Freitas, J Blanchet, EJ Reed Journal of Chemical Theory and Computation 18 (12), 7496-7509, 2022 | 3 | 2022 |
| Predicting molecule size distribution in hydrocarbon pyrolysis using random graph theory V Dufour-Décieux, C Moakler, EJ Reed, M Cameron The Journal of Chemical Physics 158 (2), 2023 | 1 | 2023 |
| Classical Density Functional Theory for Fast and Accurate Predictions of Adsorption Properties V Dufour-Décieux, J Schilling, P Rehner, J Gross, A Bardow MOFSIM Conference, 2024 | | 2024 |
| Fast and Accurate Predictions of Adsorption Properties for MOF Screening using Classical Density Functional Theory V Dufour-Décieux, P Rehner, J Schilling, E Moubarak, B Smit, J Gross, ... European Conference on Metal Organic Frameworks and Porous Materials 2023, 2023 | | 2023 |
| Rapid and Accurate Prediction of Adsorption Isotherms for Materials Screening for Carbon Capture V Dufour-Décieux, P Rehner, J Schilling, E Moubarak, B Smit, J Gross, ... 2023 Carbon Capture, Utilization and Storage:" Transformative Science for …, 2023 | | 2023 |
| Nachhaltige Abscheidung von CO2 durch ganzheitliches Multiskalen-Screening von Adsorbentien J Schilling, V Dufour-Décieux, P Rehner, E Sanchez-Fernandez, ... Thermodynamik Kolloquium 2023, 2023 | | 2023 |
| Kinetics of Diamond Formation from Temperature Extrapolatable Kinetics Model built using Molecular Dynamics Simulations V Dufour Decieux, E Reed, B Ransom, J Blanchet APS March Meeting Abstracts 2022, T24. 008, 2022 | | 2022 |
| Transferable kinetic Monte Carlo models of condensed phase high temperature chemistry learned from molecular dynamics data. Q Yang, E Chen, V Dufour-Decieux, C Sing-Long, R Freitas, E Reed Bulletin of the American Physical Society 64, 2019 | | 2019 |
| Graph-Convolutional Neural Networks for Hydrocarbons Kinetics Predictions V Dufour-Décieux, A Taing | | |
