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

[Image: see text] 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 at describing gas-phase reactio...

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Vydáno v:J Phys Chem Lett
Hlavní autoři: Gerrits, Nick, Smeets, Egidius W. F., Vuckovic, Stefan, Powell, Andrew D., Doblhoff-Dier, Katharina, Kroes, Geert-Jan
Médium: Artigo
Jazyk:Inglês
Vydáno: American Chemical Society 2020
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC7751010/
https://ncbi.nlm.nih.gov/pubmed/33295770
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.0c02452
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