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Dynamic features of transition states for beta-scission reactions of alkenes over acid zeolites revealed by AIMD simulations
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 Language eng - English Country DE - Germany Document kind rozpis článkov z periodík (rbx) Citations FECIK, Michal - PLESSOW, Philipp N. - STUDT, Felix. Theoretical investigation of the side-chain mechanism of the MTO process over H-SSZ-13 using DFT and ab initio calculations. In CATALYSIS SCIENCE & TECHNOLOGY, 2021, vol. 11, no. 11, pp. 3826-3833. ISSN 2044-4753. Available on: https://doi.org/10.1039/d1cy00433f. PICCINI, G.M. - LEE, M.S. - YUK, S.F. - ZHANG, D.F. - COLLINGE, G. - KOLLIAS, L. - NGUYEN, M.T. - GLEZAKOU, V.A. - ROUSSEAU, R. iAb initio/i molecular dynamics with enhanced sampling in heterogeneous catalysis. In CATALYSIS SCIENCE & TECHNOLOGY. ISSN 2044-4753, JAN 4 2022, vol. 12, no. 1, p. 12-37. Dostupné na: https://doi.org/10.1039/d1cy01329g. KOLLIAS, L. - COLLINGE, G. - ZHANG, D.F. - ALLEC, S.I. - GURUNATHAN, P.K. - PICCINI, G. - YUK, S.F. - NGUYEN, M.T. - LEE, M.S. - GLEZAKOU, V.A. - ROUSSEAU, R. Assessing entropy for catalytic processes at complex reactive interfaces. In ANNUAL REPORTS IN COMPUTATIONAL CHEMISTRY. ISSN 1574-1400, 2022, vol. 18, p. 3-51. Dostupné na: https://doi.org/10.1016/bs.arcc.2022.09.004. ZHAI, M. - WU, W.X. - XING, E.H. - ZHANG, Y.F. - DING, H.X. - ZHOU, J.H. - LUO, Y.B. - LIU, J.C. - ZHU, K.K. - ZHU, X.D. Generating TON zeolites with reduced [001] length through combined mechanochemical bead-milling and porogen-directed recrystallization with enhanced catalytic property in hydroisomerization. In CHEMICAL ENGINEERING JOURNAL. ISSN 1385-8947, JUL 15 2022, vol. 440. Dostupné na: https://doi.org/10.1016/j.cej.2022.135874. CHEN, W. - YI, X.F. - LIU, Z.Q. - TANG, X.M. - ZHENG, A.M. Carbocation chemistry confined in zeolites: spectroscopic and theoretical characterizations. In CHEMICAL SOCIETY REVIEWS. ISSN 0306-0012, JUN 6 2022, vol. 51, no. 11, p. 4337-4385. Dostupné na: https://doi.org/10.1039/d1cs00966d. ZHANG, M.W. - LIU, L.L. - WANG, L. - ZHANG, X.W. - LI, G.Z. Four-Carbon Segmented Discrete Hydrocracking of Long-Chain Paraffins in MTT Channels Following a Pore-Mouth Mechanism. In ACS CATALYSIS. ISSN 2155-5435, AUG 19 2022, vol. 12, no. 16, p. 10313-10325. Dostupné na: https://doi.org/10.1021/acscatal.2c03090. DONG, Z.W. - CHEN, W.J. - XU, K.Q. - LIU, Y. - WU, J. - ZHANG, F. Understanding the Structure-Activity Relationships in Catalytic Conversion of Polyolefin Plastics by Zeolite-Based Catalysts: A Critical Review. In ACS CATALYSIS. ISSN 2155-5435, DEC 16 2022, vol. 12, no. 24, p. 14882-14901. Dostupné na: https://doi.org/10.1021/acscatal.2c04915. VAN SPEYBROECK, V. - BOCUS, M. - CNUDDE, P. - VANDUYFHUYS, L. Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations. In ACS CATALYSIS. ISSN 2155-5435, AUG 15 2023, vol. 13, no. 17, p. 11455-11493. Dostupné na: https://doi.org/10.1021/acscatal.3c01945. SCHMIDT, J.E. - SMIT, B. - CHEN, C.Y. - XIE, D. - MAESEN, T.L.M. Toward Superior Hydroisomerization Catalysts through Thermodynamic Optimization. In ACS CATALYSIS. ISSN 2155-5435, MAY 1 2023, vol. 13, no. 10, p. 6710-6720. Dostupné na: https://doi.org/10.1021/acscatal.3c00391. CHEN, W. - HUANG, M.D. - YI, X.F. - HUI, Y. - GAO, P. - HOU, G.J. - STEPANOV, A.G. - QIN, Y.C. - SONG, L.J. - LIU, S.B. - CHEN, Z.F. - ZHENG, A.M. Protonated methylcyclopropane is an intermediate providing complete 13C-label scrambling at C4 olefin isomerization in zeolite. In CHEM CATALYSIS. ISSN 2667-1093, FEB 16 2023, vol. 3, no. 2. Dostupné na: https://doi.org/10.1016/j.checat.2022.100503. PENG, Y. - WANG, X.L. - WANG, C.X. - BI, W.T. - JIANG, Q.K. - TIAN, Z.J. Boosting catalytic performance via electron transfer effect for hydroisomerization on a low-Pt-content PtCeOX/zeolite catalyst. In CHEM CATALYSIS. ISSN 2667-1093, FEB 16 2023, vol. 3, no. 2. Dostupné na: https://doi.org/10.1016/j.checat.2023.100505. 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 Registered in WOS Registered in SCOPUS Registered in CCC DOI 10.1002/anie.202006065 
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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 rok CC IF IF Q (best) JCR Av Jour IF Perc SJR SJR Q (best) CiteScore A rok vydania rok metriky IF IF Q (best) SJR SJR Q (best) 2020 2019 12.959 Q1 5.438 Q1
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