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Anharmonic correction to adsorption free energy from DFT-based MD using thermodynamic integration
Názov Anharmonic correction to adsorption free energy from DFT-based MD using thermodynamic integration Autor Amsler Jonas Spoluautori Plessow Philipp N. Studt Felix Bučko Tomáš 1975 SAVANOCH - Ústav anorganickej chémie SAV Zdroj.dok. Journal of Chemical Theory and Computation. Vol. 17, no. 2 (2021), p. 1155-1169 Jazyk dok. eng - angličtina Krajina US - Spojené štáty Druh dok. rozpis článkov z periodík (rbx) Ohlasy LEE, Elizabeth M. Y. - LUDWIG, Thomas - YU, Boyuan - SINGH, Aayush R. - GYGI, Francois - NORSKOV, Jens K. - DE PABLO, Juan J. Neural Network Sampling of the Free Energy Landscape for Nitrogen Dissociation on Ruthenium. In JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2021, vol. 12, no. 11, pp. 2954-2962. ISSN 1948-7185. Available on: https://doi.org/10.1021/acs.jpclett.1c00195. GALIMBERTI, Daria Ruth - SAUER, Joachim. Chemically Accurate Vibrational Free Energies of Adsorption from Density Functional Theory Molecular Dynamics: Alkanes in Zeolites. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, vol. 17, no. 9, pp. 5849-5862. ISSN 1549-9618. Available on: https://doi.org/10.1021/acs.jctc.1c00519. WAITT, Craig - MILES, Audrey R. - SCHNEIDER, William F. Adsorbate Free Energies from DFT-Derived Translational Energy Landscapes. In JOURNAL OF PHYSICAL CHEMISTRY C, 2021, vol. 125, no. 37, pp. 20331-20342. ISSN 1932-7447. Available on: https://doi.org/10.1021/acs.jpcc.1c05917. BLONDAL, Katrin - SARGSYAN, Khachik - BROSS, David H. - RUSCIC, Branko - GOLDSMITH, C. Franklin. Adsorbate Partition Functions via Phase Space Integration: Quantifying the Effect of Translational Anharmonicity on Thermodynamic Properties. In JOURNAL OF PHYSICAL CHEMISTRY C, 2021, vol. 125, no. 37, pp. 20249-20260. ISSN 1932-7447. Available on: https://doi.org/10.1021/acs.jpcc.1c04009. BORODIN, Dmitriy - RAHINOV, Igor - GALPARSORO, Oihana - FINGERHUT, Jan - SCHWARZER, Michael - GOLIBRZUCH, Kai - SKOULATAKIS, Georgios - AUERBACH, Daniel J. - KANDRATSENKA, Alexander - SCHWARZER, Dirk - KITSOPOULOS, Theofanis N. - WODTKE, Alec M. Kinetics of NH3 Desorption and Diffusion on Pt: Implications for the Ostwald Process. In JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2021, vol. 143, no. 43, pp. 18305-18316. ISSN 0002-7863. Available on: https://doi.org/10.1021/jacs.1c09269. MORTEN, Magnus - CORDERO-LANZAC, Tomas - CNUDDE, Pieter - REDEKOP, Evgeniy A. - SVELLE, Stian - VAN SPEYBROECK, Veronique - OLSBYE, Unni. Acidity effect on benzene methylation kinetics over substituted H-MeAlPO-5 catalysts. In JOURNAL OF CATALYSIS, 2021, vol. 404, no., pp. 594-606. ISSN 0021-9517. Available on: https://doi.org/10.1016/j.jcat.2021.11.002. DAHRI, Mohammad - ABOLMAALI, Samira Sadat - ABEDANZADEH, Mozhgan - SALMANPOUR, Mohsen - MALEKI, Reza. Composition and surface chemistry engineering of graphene grafting chitosan for stimuli-responsive cancer therapy: An in-silico study. In Informatics in Medicine Unlocked, 2021-01-01, 24, pp. ISSN 23529148. Available on: https://doi.org/10.1016/j.imu.2021.100627. YANG, Y.C. - MENG, X.Y. - ZHU, L.F. - YANG, J.H. - ZHANG, G.L. - SHEN, H.X. - CAO, X.B. Rapid Synthesis of Si-Rich SSZ-13 Zeolite under Fluoride-Free Conditions. In INORGANIC CHEMISTRY. ISSN 0020-1669, DEC 26 2022, vol. 61, no. 51, p. 21115-21122. Dostupné na: https://doi.org/10.1021/acs.inorgchem.2c03749. BOCUS, M. - VAN SPEYBROECK, V. Insights into the Mechanism and Reactivity of Zeolite-Catalyzed Alkylphenol Dealkylation. In ACS CATALYSIS. ISSN 2155-5435, NOV 18 2022, vol. 12, no. 22, p. 14227-14242. Dostupné na: https://doi.org/10.1021/acscatal.2c03844. LI, S.C. - LIN, Y.C. - LI, Y.P. Comparative Analysis of Uncoupled Mode Approximations for Molecular Thermochemistry and Kinetics. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2022 OCT 21 2022. Dostupné na: https://doi.org/10.1021/acs.jctc.2c00664. FANG, S.Y. - HU, Y.H. Temperature, pressure, and adsorption-dependent redox potentials: I. Processes of COsub2/sub reduction to value-added compounds. In ENERGY SCIENCE & ENGINEERING. DEC 2022, vol. 10, no. 12, p. 4520-4543. Dostupné na: https://doi.org/10.1002/ese3.1287. RYBICKI, M. - SAUER, J. Rigid Body Approximation for the Anharmonic Description of Molecule-Surface Vibrations. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, SEP 13 2022, vol. 18, no. 9, p. 5618-5635. Dostupné na: https://doi.org/10.1021/acs.jctc.2c00597. BHAN, A. - DELGASS, W.N. Best practices in catalysis: A perspective. In JOURNAL OF CATALYSIS. ISSN 0021-9517, JAN 2022, vol. 405, p. 419-429. Dostupné na: https://doi.org/10.1016/j.jcat.2021.12.014. 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ISSN 2155-5435, JAN 6 2023, vol. 13, no. 1, p. 19-32. Dostupné na: https://doi.org/10.1021/acscatal.2c04246. JIA, Z.G. - ZHANG, X.X. - QIAN, M.F. - MA, S.Y. - JIN, Y.M. - XIONG, Y.P. Design of ultra-thick graphene-molybdenum disulfide electrodes to reduce volume expansion and capacity fading by first principles. In JOURNAL OF ALLOYS AND COMPOUNDS. ISSN 0925-8388, APR 5 2023, vol. 939. Dostupné na: https://doi.org/10.1016/j.jallcom.2022.168623. FANG, S.Y. - HU, Y.H. Temperature, pressure, and adsorption-dependent redox potentials: II. Processes of CHsub4/sub oxidation to value-added compounds. In ENERGY SCIENCE & ENGINEERING. FEB 2023, vol. 11, no. 2, p. 762-782. Dostupné na: https://doi.org/10.1002/ese3.1361. RYBAKOV, A.A. - TRUBNIKOV, D.N. - VERCAUTEREN, D.P. - LARIN, A.V. Periodic DFT computation of rotational barriers for linear molecules in zeolites: Validation via zero-point energies and isotopic heat difference values of adsorbed Hsub2/sub/Dsub2/sub. In MATERIALS CHEMISTRY AND PHYSICS. ISSN 0254-0584, JAN 15 2023, vol. 294. Dostupné na: https://doi.org/10.1016/j.matchemphys.2022.126929. Kategória ADCA - Vedecké práce v zahraničných karentovaných časopisoch impaktovaných Kategória (od 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Typ výstupu článok Rok vykazovania 2021 Registrované v WOS Registrované v SCOPUS Registrované v CCC DOI 10.1021/acs.jctc.0c01022 
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Názov súboru Prístup Veľkosť Stiahnuté Typ Licence Anharmonic Correction to Adsorption Free Energy from DFT-Based MD Using Thermodynamic Integration.pdf Neprístupný/archív 5.8 MB 0 Vydavateľská verzia 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) 2021 2020 6.006 Q1 2.001 Q1
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