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Title Adsorption of benzene on graphene studied by ML-accelerated ab-initio molecular dynamics simulations Author Skladanová Katarína Co-authors Bučko Tomáš 1975 SAVANOCH - Ústav anorganickej chémie SAV Action 17th International Congress of Quantum Chemistry ( 17 : 26.6. - 1.7. 2023 : Bratislava , Slovenská republika ) Source document 17th International Congress of Quantum Chemistry : book af abstract. P. 424. - Bratislava : International Academy of Quantum Molecular Science, 2023 Category AFL - Domestic conferences posters Category of document (from 2022) V2 - Vedecký výstup publikačnej činnosti ako časť editovanej knihy alebo zborníka Type of document abstrakt z podujatia Year 2023 
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Title Assessing the effects of dispersion corrections on the temperature dependent structural properties of SrZrS3 phases Author Jaykhedkar Namrata Co-authors Sýkora Milan Bučko Tomáš 1975 SAVANOCH - Ústav anorganickej chémie SAV Action 17th International Congress of Quantum Chemistry ( 17 : 26.6. - 1.7. 2023 : Bratislava , Slovenská republika ) Source document 17th International Congress of Quantum Chemistry : book af abstract. P. 267. - Bratislava : International Academy of Quantum Molecular Science, 2023 Category AFL - Domestic conferences posters Category of document (from 2022) V2 - Vedecký výstup publikačnej činnosti ako časť editovanej knihy alebo zborníka Type of document abstrakt z podujatia Year 2023 article
Title Accessing Free Energetics of the Adsorption Problem via Constrained Thermodynamic Integration in Internal Coordinates Author Bučko Tomáš 1975 SAVANOCH - Ústav anorganickej chémie SAV Co-authors Amsler J. Plessow Ph. N. Studt F. Action 17th International Congress of Quantum Chemistry ( 17 : 26.6. - 1.7. 2023 : Bratislava , Slovenská republika ) Source document 17th International Congress of Quantum Chemistry : book af abstract. P. 85. - Bratislava : International Academy of Quantum Molecular Science, 2023 Category AFF - Abstracts of invited papers from domestic conferences Category of document (from 2022) V2 - Vedecký výstup publikačnej činnosti ako časť editovanej knihy alebo zborníka Type of document abstrakt z podujatia Year 2023 article
Title How the Temperature and Composition Govern the Structure and Band Gap of Zr-Based Chalcogenide Perovskites: Insights from ML Accelerated AIMD Author Jaykhedkar Namrata Co-authors Bystrický Roman 1986 SAVANOCH - Ústav anorganickej chémie SAV Sýkora Milan Bučko Tomáš 1975 SAVANOCH - Ústav anorganickej chémie SAV Source document Inorganic Chemistry. Vol. 62, iss. 31 (2023), pp. 12480-12492 Category ADCA - Scientific papers in foreign journals registered in Current Contents Connect with IF (impacted) Category of document (from 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Type of document článok Year 2023 DOI 10.1021/acs.inorgchem.3c01696 URL URL link File name Access Size Downloaded Type License How the Temperature and Composition Govern the Structure and Band Gap of Zr-Based Chalcogenide Perovskites Insights from ML Accelerated AIMD.pdf available 4.3 MB 6 Publisher's version 
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Title Constrained thermodynamic integration with harmonic reference Author Bučko Tomáš 1975 SAVANOCH - Ústav anorganickej chémie SAV Co-authors Amsler J. Plessow P.N. Studt F. Action Design of Advanced Inorganic Materials - Workshop on the occasion of 70th anniversary of the institute of inorganic Chemistry SAS. vedecká konferencia : 3.5.2023 - 4.5.2023 : Congress centre SAS, Smolenice, Slovakia Source document Design of Advanced Inorganic Materials - Workshop on the occasion of 70th anniversary of the institute of inorganic Chemistry SAS : Book of abstracts. P. 10. - Bratislava, Slovakia : Institute of inorganic Chemistry Slovak academy of sciences, 2023 Category AFL - Domestic conferences posters Category of document (from 2022) V2 - Vedecký výstup publikačnej činnosti ako časť editovanej knihy alebo zborníka Type of document abstrakt z podujatia Year 2023 article
Title Heterogeneous catalysis by acidic zeolites: DFT study of isobutanol to butenes transformations Author Gešvandtnerová M. Co-authors Bučko Tomáš 1975 SAVANOCH - Ústav anorganickej chémie SAV Raybaud P. Chizallet C. Action 17th International Congress of Quantum Chemistry ( 17 : 26.6. - 1.7. 2023 : Bratislava , Slovenská republika ) Source document 17th International Congress of Quantum Chemistry : book af abstract. P. 176. - Bratislava : International Academy of Quantum Molecular Science, 2023 Category AFL - Domestic conferences posters Category of document (from 2022) V2 - Vedecký výstup publikačnej činnosti ako časť editovanej knihy alebo zborníka Type of document abstrakt z podujatia Year 2023 article
Title Anharmonic Correction to Free Energy Barriers from DFT-Based Molecular Dynamics Using Constrained Thermodynamic Integration Author Amsler Jonas Co-authors Plessow Philipp N. Studt Felix Bučko Tomáš 1975 SAVANOCH - Ústav anorganickej chémie SAV Action APVV-20-0127. Od presných ab initio výpočtov k predpovediam teplotne závislých vlastností molekúl a materiálov Source document Journal of Chemical Theory and Computation. Vol.19, iss. 9 (2023), pp. 2455-2468 Category ADCA - Scientific papers in foreign journals registered in Current Contents Connect with IF (impacted) Category of document (from 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Type of document článok Year 2023 DOI 10.1021/acs.jctc.3c00169 URL URL link File name Access Size Downloaded Type License Anharmonic Correction to Free Energy Barriers from DFT-Based.pdf Neprístupný/archív 4.9 MB 0 Publisher's version article
Title Multiscale modeling as a tool for the prediction of catalytic performances: The case of n-heptane hydroconversion in a large-pore zeolite Author Schweitzer Jean-Marc Co-authors Rey Jérôme Bignaud Charles Bučko Tomáš 1975 SAVANOCH - Ústav anorganickej chémie SAV Raybaud Pascal Moscovici-Mirande Mailys Portejoie Frederic James Christophe Bouchy Christophe Chizallet Céline Source document ACS Catalysis. Vol. 12, no. 2 (2022), p. 1068-1081 Category ADCA - Scientific papers in foreign journals registered in Current Contents Connect with IF (impacted) Category of document (from 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Type of document článok Year 2022 DOI 10.1021/acscatal.1c04707 article
Title Effect of molecular impurities on properties of clean and cesiated Mo(001) surface: A DFT study of the low coverage limit Author Said Halima Co-authors Bučko Tomáš 1975 SAVANOCH - Ústav anorganickej chémie SAV Source document Applied Surface Science. Vol. 605 (2022), art. no. 154706 Category ADCA - Scientific papers in foreign journals registered in Current Contents Connect with IF (impacted) Category of document (from 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Type of document článok Year 2022 DOI 10.1016/j.apsusc.2022.154706 URL URL link File name Access Size Downloaded Type License Effect of molecular impurities on properties of clean and cesiated Mo(001) surface _ A DFT study of the low coverage limit.pdf Neprístupný/archív 1.4 MB 0 Publisher's version article
Title Understanding the structure-band gap relationship in SrZrS3 at elevated temperatures: a detailed NPT MD study Author Jaykhedkar Namrata Co-authors Bystrický Roman 1986 SAVANOCH - Ústav anorganickej chémie SAV Sýkora Milan Bučko Tomáš 1975 SAVANOCH - Ústav anorganickej chémie SAV Source document Journal of Materials Chemistry C. Vol. 10, no. 33 (2022), p. 12032-12042 Category ADCA - Scientific papers in foreign journals registered in Current Contents Connect with IF (impacted) Category of document (from 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Type of document článok Year 2022 DOI 10.1039/d2tc02253b URL URL link File name Access Size Downloaded Type License Understanding the structure-band gap relationship in SrZrS3 at elevated temperatures _ a detailed NPT MD study.pdf Neprístupný/archív 1.2 MB 0 Publisher's version article