Výsledky vyhledávání - "Jonathon Witte"

Akademický článek

Design criteria for stable Pt/C fuel cell catalysts

Autor: Josef C. Meier, Carolina Galeano, Ioannis Katsounaros, Jonathon Witte, Hans J. Bongard, Angel A. Topalov, Claudio Baldizzone, Stefano Mezzavilla, Ferdi Schüth, Karl J. J. Mayrhofer

Publikováno v: Beilstein Journal of Nanotechnology, Vol 5, Iss 1, Pp 44-67 (2014)

Platinum and Pt alloy nanoparticles supported on carbon are the state of the art electrocatalysts in proton exchange membrane fuel cells. To develop a better understanding on how material design can influence the degradation processes on the nanoscal

Externí odkaz: https://doaj.org/article/38900b9fb55a4927ad8171b87887893b

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Push it to the limit: comparing periodic and local approaches to density functional theory for intermolecular interactions

Autor: Jonathon Witte, Martin Head-Gordon, Jeffrey B. Neaton

Publikováno v: Molecular Physics. 117:1298-1305

With the aim of systematically comparing two popular approaches to density functional theory – all-electron calculations with local basis sets, and periodic calculations employing plane wave basis ...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d084e20278fdd298d69c874833a171ac
https://doi.org/10.1080/00268976.2018.1542164

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Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?

Autor: Martin Head-Gordon, Narbe Mardirossian, Jeffrey B. Neaton, Jonathon Witte

Publikováno v: Journal of chemical theory and computation, vol 13, iss 5
Witte, J; Mardirossian, N; Neaton, JB; & Head-Gordon, M. (2017). Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?. Journal of Chemical Theory and Computation, 13(5), 2043-2052. doi: 10.1021/acs.jctc.7b00176. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/0b59m9kf

© 2017 American Chemical Society. With the aim of improving the utility of the DFT-D3 empirical dispersion correction, we herein generalize the DFT-D3 damping function by optimizing an additional parameter, an exponent, which controls the rate at wh

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ee570694a2e5346700c02876c486e683
https://doi.org/10.1021/acs.jctc.7b00176

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Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches

Autor: Martin Head-Gordon, Jeffrey B. Neaton, Matthew Goldey, Jonathon Witte

Publikováno v: Journal of chemical theory and computation, vol 11, iss 4
Witte, J; Goldey, M; Neaton, JB; & Head-Gordon, M. (2015). Beyond energies: Geometries of nonbonded molecular complexes as metrics for assessing electronic structure approaches. Journal of Chemical Theory and Computation, 11(4), 1481-1492. doi: 10.1021/ct501050s. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/2sr487kj

© 2015 American Chemical Society. Electronic structure approaches for calculating intermolecular interactions have traditionally been benchmarked almost exclusively on the basis of energy-centric metrics. Herein, we explore the idea of utilizing a m

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::416ab3bbde07c6e1650b09d377036a58
https://doi.org/10.1021/ct501050s

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Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C

Autor: Martin Head-Gordon, Jonathon Witte, Jeffrey B. Neaton

Publikováno v: Witte, J; Neaton, JB; & Head-Gordon, M. (2017). Effective empirical corrections for basis set superposition error in the def2-SVPD basis: GCP and DFT-C. Journal of Chemical Physics, 146(23). doi: 10.1063/1.4986962. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/4mp2z7vv
The Journal of chemical physics, vol 146, iss 23

© 2017 Author(s). With the aim of mitigating the basis set error in density functional theory (DFT) calculations employing local basis sets, we herein develop two empirical corrections for basis set superposition error (BSSE) in the def2-SVPD basis,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d7ab13d690e008d56092cb0d691de076
https://pubmed.ncbi.nlm.nih.gov/28641421

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Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO2-benzene complex

Autor: Martin Head-Gordon, Jonathon Witte, Jeffrey B. Neaton

Publikováno v: Witte, J; Neaton, JB; & Head-Gordon, M. (2014). Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO2-benzene complex. Journal of Chemical Physics, 140(10). doi: 10.1063/1.4867698. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/00x5j4x2

Adsorption of gas molecules in metal-organic frameworks is governed by many factors, the most dominant of which are the interaction of the gas with open metal sites, and the interaction of the gas with the ligands. Herein, we examine the latter class

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5b07ea37598d92d320b9a8432596055b
http://www.escholarship.org/uc/item/00x5j4x2

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Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

Autor: Jonathon Witte, Martin Head-Gordon, Jeffrey B. Neaton

Publikováno v: The Journal of Chemical Physics. 144:194306

With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ae59f753a567639cf493fbc18ac3778d
https://doi.org/10.1063/1.4949536

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