Zobrazeno 1 - 10 of 231 pro vyhledávání: '"Geert-Jan Kroes"'
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Akademický článek
A general method for controlling and resolving rotational orientation of molecules in molecule-surface collisions
Autor: Oded Godsi, Gefen Corem, Yosef Alkoby, Joshua T. Cantin, Roman V. Krems, Mark F. Somers, Jörg Meyer, Geert-Jan Kroes, Tsofar Maniv, Gil Alexandrowicz
Publikováno v: Nature Communications, Vol 8, Iss 1, Pp 1-7 (2017)
The rotational orientation of a molecule plays a fundamental role in molecule-surface collisions, yet is difficult to study. Here, the authors present a general approach for controlling and resolving molecular rotational orientation and apply it to s
Externí odkaz: https://doaj.org/article/0c32593378994fc1b7fe8fb629dc58c7
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2
SBH17: Benchmark Database of Barrier Heights for Dissociative Chemisorption on Transition Metal Surfaces
Autor: Geert-Jan Kroes, Egidius Smeets, Nick Gerrits, Theophile Tchakoua
Publikováno v: Journal of Chemical Theory and Computation, 19(1), 245-270. AMER CHEMICAL SOC
Journal of chemical theory and computation
Accurate barriers for rate controlling elementary reactions on metal surfaces are key to understanding, controlling, and predicting the rate of heterogeneously catalyzed processes. While barrier heights for gas phase reactions have been extensively b
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8fb26867a105e1f97c205417892d46c9
https://doi.org/10.1021/acs.jctc.2c00824
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4
Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface
Autor: Fenfei Wei, Egidius W. F. Smeets, Johannes Voss, Geert-Jan Kroes, Sen Lin, Hua Guo
Publikováno v: Chinese Journal of Chemical Physics. 34:883-895
In this work, we explore the suitability of several density functionals with the generalized gradient approximation (GGA) and beyond for describing the dissociative chemisorption of methane on the reconstructed Pt(110)-(2×1) surface. The bulk and su
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7b65f0bc4e2762b464fe3e831a42fa99
https://doi.org/10.1063/1674-0068/cjcp2110207
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5
Designing new SRP density functionals including non-local vdW-DF2 correlation for H2 + Cu(111) and their transferability to H2 + Ag(111), Au(111) and Pt(111)
Autor: Geert-Jan Kroes, Egidius W. F. Smeets
Publikováno v: Physical Chemistry Chemical Physics, 23(13), 7875-7901. Royal Society of Chemistry (RSC)
Specific reaction parameter density functionals (SRP-DFs) that can describe dissociative chemisorption molecular beam experiments of hydrogen (H2) on cold transition metal surfaces with chemical accuracy have so far been shown to be only transferable
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f97b3f75cfc02902ad274b11d27c4592
https://doi.org/10.1039/d0cp05173j
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6
Density Functional Theory for Molecule–Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not
Autor: Andrew D. Powell, Katharina Doblhoff-Dier, Stefan Vuckovic, Geert-Jan Kroes, Egidius W. F. Smeets, Nick Gerrits
Publikováno v: The Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, 11(24), 10552–10560
While density functional theory (DFT) is perhaps the most used electronic structure theory in chemistry, many of its practical aspects remain poorly understood. For instance, DFT at the generalized gradient approximation (GGA) tends to fail miserably
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0dfafde613d6813a72b532a6e40090d7
http://europepmc.org/articles/PMC7751010
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8
Toward a Specific Reaction Parameter Density Functional for H2 + Ni(111): Comparison of Theory with Molecular Beam Sticking Experiments
Autor: T. Tchakoua, M. F. Somers, Geert-Jan Kroes, Egidius W. F. Smeets
Publikováno v: Journal of Physical Chemistry C, 123(33), 20420-20433
Accurate barriers for rate controlling elementary surface reactions are key to understanding, controlling, and predicting the rate of overall heterogeneously catalyzed processes. The specific reaction parameter approach to density functional theory (
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5929a260718fb8dddf698ef8ef7e0582
https://doi.org/10.1021/acs.jpcc.9b05928
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9
Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H2 + Cu(111) and H2 + Ag(111)
Autor: Johannes Voss, Geert-Jan Kroes, Egidius W. F. Smeets
Publikováno v: Journal of Physical Chemistry A
Journal of Physical Chemistry A, 123(25), 5395-5406
Specific reaction parameter density functionals (SRP-DFs), which can describe dissociative chemisorption reactions on metals to within chemical accuracy, have so far been based on exchange functionals within the generalized gradient approximation (GG
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e91ec3795d226fe2a74060c5b7629573
https://doi.org/10.1021/acs.jpca.9b02914
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10
Assessment of Two Problems of Specific Reaction Parameter Density Functional Theory: Sticking and Diffraction of H2 on Pt(111)
Autor: M. F. Somers, Geert-Jan Kroes, Elham Nour Ghassemi
Publikováno v: The Journal of Physical Chemistry C, 123(16), 10406-10418
It is important that theory is able to accurately describe dissociative chemisorption reactions on metal surfaces, as such reactions are often rate-controlling in heterogeneously catalyzed processes. Chemically accurate theoretical descriptions have
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d28cdcafce5341be4a459a224f666642
https://doi.org/10.1021/acs.jpcc.9b00981
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