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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 
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Title Monomolecular mechanisms of isobutanol conversion to butenes catalyzed by acidic zeolites: Alcohol isomerization as a key to the production of linear butenes Author Gešvandtnerová Monika Co-authors Bučko Tomáš 1975 SAVANOCH - Ústav anorganickej chémie SAV Raybaud Pascal Chizallet Céline Source document Journal of Catalysis. Vol. 413 (2022), p. 786-802 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.jcat.2022.07.025 URL URL link File name Access Size Downloaded Type License Monomolecular mechanisms of isobutanol conversion to butenes catalyzed by acidic zeolites _ Alcohol isomerization as a key to the production of linear butenes.pdf Neprístupný/archív 1.6 MB 0 Publisher's version article
Title Dynamic features of transition states for beta-scission reactions of alkenes over acid zeolites revealed by AIMD simulations Author Rey Jérôme Co-authors Bignaud Charles Raybaud Pascal Bučko Tomáš 1975 SAVANOCH - Ústav anorganickej chémie SAV Chizallet Céline Source document Angewandte Chemie. Vol. 59, no. 43 (2020), p. 18938-18942 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 2020 DOI 10.1002/anie.202006065 File name Access Size Downloaded Type License Dynamic Features of Transition States for b-Scission Reactions of Alkenes over Acid Zeolites Revealed by AIDM Simulations.pdf Neprístupný/archív 1.1 MB 2 Publisher's version article
Title On the origin of the difference between type A and type B skeletal isomerization of alkanes catalyzed by zeolites: The crucial input of ab initio molecular dynamics Author Rey Jérôme Co-authors Gomez Axel Raybaud Pascal Chizallet Céline Bučko Tomáš 1975 SAVANOCH - Ústav anorganickej chémie SAV Source document Journal of Catalysis. Vol. 373 (2019), p. 361-373 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 2019 DOI 10.1016/j.jcat.2019.04.014 article
Title Competition of secondary versus tertiary carbenium routes for the type B isomerization of alkenes over acid zeolites quantified by ab initio molecular dynamics simulations Author Rey Jérôme Co-authors Raybaud Pascal Chizallet Céline Bučko Tomáš 1975 SAVANOCH - Ústav anorganickej chémie SAV Source document ACS Catalysis. Vol. 9, no. 11 (2019), p. 9813-9828 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 2019 DOI 10.1021/acscatal.9b02856 article
Title Adsorption of NO on PD exchanged mordenite: Ab-initio DFT modeling Author Grybos Robert Co-authors Hafner Jürgen Benco Ľubomír SAVANOCH - Ústav anorganickej chémie SAV Raybaud Pascal Source document Journal of Physical Chemistry C. Vol. 112, no. 32 (2008), p. 12349-12362 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 2008 DOI 10.1021/jp8009723 article