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1دورية أكاديمية
المؤلفون: Jiankai Ge, Kevin C. Adams, Baron Peters
مصطلحات موضوعية: Biophysics, Biotechnology, Ecology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, small periodic tiles, greek cross tiling, g ) sub, correlated adsorbate positions, prevalent microkinetic modeling, field adsorbate interactions, using kmc results, catalysis assume mean, field coverages, tilings corresponding, reaction energies, noninteracting adsorbates, microkinetic models, master equation, large numbers, invoke closures, interacting adsorbates, hexagonal lattice, easily solved, dependent adsorption
الإتاحة: https://doi.org/10.1021/acs.jpcc.3c07387.s001Test
https://figshare.com/articles/journal_contribution/Microkinetic_Models_with_Interacting_Adsorbates_and_Langmuir_Hinshelwood_Steps_Solving_the_Master_Equation_on_Small_Periodic_Tiles/24728416Test -
2دورية أكاديمية
المؤلفون: Jiayi Wang (294312), Haoxiang Xu (3758521), Chunxia Che (14279064), Jiqin Zhu (1739566), Daojian Cheng (1582165)
مصطلحات موضوعية: Biochemistry, Biotechnology, Plant Biology, Computational Biology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, selective hydrogenation reactions, screening strategy based, 3 sub, 1 sub, pdag bimetal based, structure descriptors may, structure descriptors, based catalysts, surface structure, pdag catalysts, pdag bimetals, widely used, target product, surface status, stress effect, rationally engineering, rationally engineer, rationally designing, rational design, qualitatively reflect, probe reaction, prediction model, microkinetic models
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3دورية أكاديمية
المؤلفون: Sergio Pablo-García (11934200), Albert Sabadell-Rendón (9375583), Ali J. Saadun (8121569), Santiago Morandi (11934203), Javier Pérez-Ramírez (1512790), Núria López (1325190)
مصطلحات موضوعية: Biochemistry, Medicine, Evolutionary Biology, three main products, successful catalyst optimization, identify robust equations, generalizing performance equations, employed bayesian procedure, density functional theory, based performance equations, obtained models difficult, statistical learning tools, merged experimental activity, 2 sub, statistical learning, microkinetic models, work provides, systems become, starting point, real problems, reaction profiles, reactants ), last decades, hybrid data, heterogeneous catalysis, catalyzed hydrodehalogenation, box nature
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4دورية أكاديمية
مصطلحات موضوعية: Biophysics, Biological Sciences not elsewhere classified, Information Systems not elsewhere classified, square ordered lattice, method scales well, fast diffusion limit, underlying microkinetic model, macroscopic reaction rate, larger reaction systems, field rate terms, incorporate adsorbate interactions, field microkinetic models, artificial neural network, based microkinetic models, microkinetic models, neural network, field assumption, based formalism, adsorbate interaction, reaction system, surface inhomogeneity, surface coverage, learned corrections, effective means, driven functions, differential equation, different values, co oxidation, certain conditions
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5دورية أكاديمية
المؤلفون: Gerhard R. Wittreich (11261752), Geun Ho Gu (2606830), Daniel J. Robinson (11261755), Markos A. Katsoulakis (9612540), Dionisios G. Vlachos (261715)
مصطلحات موضوعية: Biophysics, Medicine, Genetics, Neuroscience, Plant Biology, Computational Biology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, surface-catalyzed microkinetic models, group additivity, ethane oxidative dehydrogenation re., Single DFT Functional Accounting, reaction barriers, Surface Reactions Arising, Br ønsted relationships, uncertainty, correlation
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6دورية أكاديمية
المؤلفون: Hong Wen (662801), Jing-yao Liu (1482373)
مصطلحات موضوعية: Sociology, Immunology, Science Policy, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, possible reaction pathways, microkinetic analysis showed, 2 sub, reaction proceeds via, ( 110 ), pd doping improves, single pd atom, reaction mechanisms, ( 110, results showed, microkinetic models, atom catalysts, atom catalyst, whole temperature, two pollutants, two catalysts, top layer, supported single, stable catalyst, simultaneous removal, preferential configuration, oxygen vacancies, much higher
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7دورية أكاديمية
مصطلحات موضوعية: Biophysics, Ecology, Cancer, Hematology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, density functional theory, computed free energies, adsorbate rastering across, adsorbate free energies, additional computational cost, resultant translational densities, assumed analytical form, thermodynamic functions derived, standard models combine, analytical models, analytical expression, x <, translational pes, surface chemistry, sub ><, potentially significant, often parametrized, numerical evaluations, microkinetic models, commonly parametrized, au facets
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8دورية أكاديمية
المؤلفون: Emily J. Mazeau (5813525), Priyanka Satpute (10917076), Katrín Blöndal (10917079), C. Franklin Goldsmith (1369344), Richard H. West (1981708)
مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Molecular Biology, Physiology, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, estimate adsorbate thermochemistry, screen novel catalysts, estimate adsorption energies, Methane Kinetic parameters, Automated Mechanism Generation, oxygen binding energies, reaction mechanism generator, Linear Scaling Relationships, rate-limiting step, Sensitivity analyses show, RMG, microkinetic models, surface, rate control, Sensitivity Analyses Applied, Catalytic Partial Oxidation
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9دورية أكاديمية
المؤلفون: María Álvarez (3951581), Maria Besora (1305342), Francisco Molina (4028669), Feliu Maseras (1347684), Tomás R. Belderrain (1672318), Pedro J. Pérez (1621264)
مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Immunology, Infectious Diseases, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, parent diazo compound, monosubstituted copper carbene, diethyl diazoacetamide, carbon monoxide, carbene group, CR 1 R 2 ligand, CO loss, intramolecular carbene insertion re., Many transition-metal complexes ML n, diazo reagent, metal-carbene, microkinetic models, Cu, decarbonylation process, DFT calculations, Experimental data, CR 1 R 2 fragment, Tp Ms
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10دورية أكاديمية
المؤلفون: Wehinger, Gregor D., Ambrosetti, Matteo, Cheula, Raffaele, Ding, Zhao-Bin, Isoz, Martin, Kreitz, Bjarne, Kuhlmann, Kevin, Kutscherauer, Martin, Niyogi, Kaustav, Poissonnier, Jeroen, Réocreux, Romain, Rudolf, Dominik, Wagner, Janika, Zimmermann, Ronny, Bracconi, Mauro, Freund, Hannsjörg, Krewer, Ulrike, Maestri, Matteo
المصدر: CHEMICAL ENGINEERING RESEARCH & DESIGN ; ISSN: 0263-8762 ; ISSN: 1744-3563
مصطلحات موضوعية: Technology and Engineering, General Chemical Engineering, General Chemistry, Multiscale modeling, Reaction engineering, Molecular simulations, Microkinetics, CFD, FIXED-BED REACTORS, RESPONSE-SURFACE METHODOLOGY, MONTE-CARLO SIMULATIONS, COMPUTATIONAL FLUID-DYNAMICS, DENSITY-FUNCTIONAL THEORY, MICROKINETIC MODELS, CFD SIMULATIONS, HETEROGENEOUS CATALYSIS, SUPPORT INTERACTIONS, PARTIAL OXIDATION
وصف الملف: application/pdf
العلاقة: https://biblio.ugent.be/publication/8764513Test; http://hdl.handle.net/1854/LU-8764513Test; http://dx.doi.org/10.1016/j.cherd.2022.05.030Test; https://biblio.ugent.be/publication/8764513/file/8764514Test
الإتاحة: https://doi.org/10.1016/j.cherd.2022.05.030Test
https://biblio.ugent.be/publication/8764513Test
http://hdl.handle.net/1854/LU-8764513Test
https://biblio.ugent.be/publication/8764513/file/8764514Test