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Year | Number of Results |
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2021 | 2 |
2023 | 1 |
2024 | 1 |
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Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids.
J Comput Chem. 2021 Jul 30;42(20):1390-1401. doi: 10.1002/jcc.26550. Epub 2021 May 19.
J Comput Chem. 2021.
PMID: 34009668
Reference-Quality Free Energy Barriers in Catalysis from Machine Learning Thermodynamic Perturbation Theory.
Rey J, Chizallet C, Rocca D, Bučko T, Badawi M.
Rey J, et al.
Angew Chem Int Ed Engl. 2024 Feb 5;63(6):e202312392. doi: 10.1002/anie.202312392. Epub 2023 Dec 28.
Angew Chem Int Ed Engl. 2024.
PMID: 38055209
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Understanding the Fundamentals of Microporosity Upgrading in Zeolites: Increasing Diffusion and Catalytic Performances.
Qin Z, Zeng S, Melinte G, Bučko T, Badawi M, Shen Y, Gilson JP, Ersen O, Wei Y, Liu Z, Liu X, Yan Z, Xu S, Valtchev V, Mintova S.
Qin Z, et al.
Adv Sci (Weinh). 2021 Sep;8(17):e2100001. doi: 10.1002/advs.202100001. Epub 2021 Jul 4.
Adv Sci (Weinh). 2021.
PMID: 34219412
Free PMC article.
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