Performance of Made Simple Meta-GGA Functionals with rVV10 Nonlocal Correlation for H(2) + Cu(111), D(2) + Ag(111), H(2) + Au(111), and D(2) + Pt(111)

por Smeets, Egidius W. F., Kroes, Geert-Jan
Publicado 2021

Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H(2) + Cu(111) and H(2) + Ag(111)

por Smeets, Egidius W. F., Voss, Johannes, Kroes, Geert-Jan
Publicado 2019

Quantum Dynamics of Dissociative Chemisorption of H(2) on the Stepped Cu(211) Surface

por Smeets, Egidius W. F., Füchsel, Gernot, Kroes, Geert-Jan
Publicado 2019

Correction to “Quantum Dynamics of Dissociative Chemisorption of H(2) on the Stepped Cu(211) Surface″

por Smeets, Egidius W. F., Füchsel, Gernot, Kroes, Geert-Jan
Publicado 2019

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

por Gerrits, Nick, Smeets, Egidius W. F., Vuckovic, Stefan, Powell, Andrew D., Doblhoff-Dier, Katharina, Kroes, Geert-Jan
Publicado 2020

Correction to “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”

por Gerrits, Nick, Smeets, Egidius W. F., Vuckovic, Stefan, Powell, Andrew D., Doblhoff-Dier, Katharina, Kroes, Geert-Jan
Publicado 2022

Anomalous Dependence of the Reactivity on the Presence of Steps: Dissociation of D(2) on Cu(211)

por Füchsel, Gernot, Cao, Kun, Er, Süleyman, Smeets, Egidius W. F., Kleyn, Aart W., Juurlink, Ludo B. F., Kroes, Geert-Jan
Publicado 2017

Transferability of the Specific Reaction Parameter Density Functional for H(2) + Pt(111) to H(2) + Pt(211)

por Ghassemi, Elham Nour, Smeets, Egidius W. F., Somers, Mark F., Kroes, Geert-Jan, Groot, Irene M. N., Juurlink, Ludo B. F., Füchsel, Gernot
Publicado 2019