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Page 1
First-Principles-Based Multiscale Modelling of Nonoxidative Butane Dehydrogenation on Cr2O3(0001).
ACS Catal. 2020 Dec 18;10(24):14732-14746. doi: 10.1021/acscatal.0c03197. Epub 2020 Dec 1.
ACS Catal. 2020.
PMID: 33362945
Free PMC article.
Effect of Surface Oxidation on Oxidative Propane Dehydrogenation over Chromia: An Ab Initio Multiscale Kinetic Study.
Huš M, Kopač D, Bajec D, Likozar B.
Huš M, et al. Among authors: kopac d.
ACS Catal. 2021 Sep 3;11(17):11233-11247. doi: 10.1021/acscatal.1c01814. Epub 2021 Aug 24.
ACS Catal. 2021.
PMID: 34513204
Free PMC article.
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How Size Matters: Electronic, Cooperative, and Geometric Effect in Perovskite-Supported Copper Catalysts for CO2 Reduction.
Kopač D, Likozar B, Huš M.
Kopač D, et al.
ACS Catal. 2020 Apr 3;10(7):4092-4102. doi: 10.1021/acscatal.9b05303. Epub 2020 Mar 5.
ACS Catal. 2020.
PMID: 32953235
Free PMC article.
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Morphology evolution of magnesium facets: DFT and KMC simulations.
Kopač Lautar A , Kopač D , Rejec T , Bančič T , Dominko R .
Kopač Lautar A , et al. Among authors: kopac d.
Phys Chem Chem Phys. 2019 Jan 30;21(5):2434-2442. doi: 10.1039/c8cp06171h.
Phys Chem Chem Phys. 2019.
PMID: 30652701
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