Zobrazeno 1 - 10 of 89 pro vyhledávání: '"Tomáš Bučko"'
1
Akademický článek
Coupled cluster finite temperature simulations of periodic materials via machine learning
Autor: Basile Herzog, Alejandro Gallo, Felix Hummel, Michael Badawi, Tomáš Bučko, Sébastien Lebègue, Andreas Grüneis, Dario Rocca
Publikováno v: npj Computational Materials, Vol 10, Iss 1, Pp 1-7 (2024)
Abstract Density functional theory is the workhorse of materials simulations. Unfortunately, the quality of results often varies depending on the specific choice of the exchange-correlation functional, which significantly limits the predictive power
Externí odkaz: https://doaj.org/article/ccc17babc74e485d9caca9d2e92ddaf0
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2
Akademický článek
Understanding the Fundamentals of Microporosity Upgrading in Zeolites: Increasing Diffusion and Catalytic Performances
Autor: Zhengxing Qin, Shu Zeng, Georgian Melinte, Tomáš Bučko, Michael Badawi, Yanfeng Shen, Jean‐Pierre Gilson, Ovidiu Ersen, Yingxu Wei, Zhongmin Liu, Xinmei Liu, Zifeng Yan, Shutao Xu, Valentin Valtchev, Svetlana Mintova
Publikováno v: Advanced Science, Vol 8, Iss 17, Pp n/a-n/a (2021)
Abstract Hierarchical zeolites are regarded as promising catalysts due to their well‐developed porosity, increased accessible surface area, and minimal diffusion constraints. Thus far, the focus has been on the creation of mesopores in zeolites, ho
Externí odkaz: https://doaj.org/article/ee4c87bfc8734952917cf52a1a97adea
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5
Coupled cluster finite temperature simulations of periodic materials via machine learning
Autor: Basile Herzog, Alejandro Gallo, Felix Hummel, Michael Badawi, Tomáš Bučko, Sébastien Lebègue, Andreas Grüneis, Dario Rocca
Density functional theory is the workhorse of materials simulations. Unfortunately, the quality of results often varies depending on the specific choice of the exchange-correlation functional, and this significantly limits the predictive power of thi
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::34096b6a0758b26c99b10edf3e71a70a
https://doi.org/10.26434/chemrxiv-2023-mvsxn
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7
Understanding the structure-band gap relationship in SrZrS3 at elevated temperatures: a detailed NPT MD study
Autor: Namrata Jaykhedkar, Roman Bystrický, Milan Sýkora, Tomáš Bučko
Publikováno v: Journal of Materials Chemistry C. 10:12032-12042
Thermal effects on the structure and electronic band gap of the needle-like and distorted perovskite phases of SrZrS3 were investigated over the temperature range 300–1200 K by means of ML-accelerated ab initio molecular dynamics in an NPT ensemble
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ba40e9e0d44f26394fb5520e64647643
https://doi.org/10.1039/d2tc02253b
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9
Methanol carbonylation over acid mordenite: Insights from ab initio molecular dynamics and machine learning thermodynamic perturbation theory
Autor: Dario Rocca, Tomáš Bučko, Monika Gešvandtnerová
Publikováno v: Journal of Catalysis. 396:166-178
In this work we present a detailed ab initio study of the carbonylation reaction of methoxy groups in the zeolite mordenite, as it is the rate determining step in a series of elementary reactions leading to ethanol. For the first time we employ full
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::357d486ed47ec1d8303b0e003af1fc8f
https://doi.org/10.1016/j.jcat.2021.02.011
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10
Anharmonic Correction to Adsorption Free Energy from DFT-Based MD Using Thermodynamic Integration
Autor: Jonas Amsler, Felix Studt, Philipp N. Plessow, Tomáš Bučko
Publikováno v: Journal of Chemical Theory and Computation. 17:1155-1169
Adsorption processes are often governed by weak interactions for which the estimation of entropy contributions by means of the harmonic approximation is prone to be inaccurate. Thermodynamic integration (TI) from the harmonic to the fully interacting
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::86d8fa9755dbb4a6776040522161181b
https://doi.org/10.1021/acs.jctc.0c01022
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