Egidius Smeets
Gast onderzoeker
- Naam
- Dr. E.W.F. Smeets
- Telefoon
- +31 71 527 2727
- e.w.f.smeets@lic.leidenuniv.nl
Gast onderzoeker
- Wiskunde en Natuurwetenschappen
- Leiden Institute of Chemistry
- LIC/Energy & Sustainability
- LIC/ES/Theoretical Chemistry
- Tchakoua T., Gerrits N., Smeets E.W.F. & Kroes G.J. (2023), SBH17: benchmark database of barrier heights for dissociative chemisorption on transition metal surfaces, Journal of Chemical Theory and Computation 19(1): 245-270.
- Smeets E.W.F. (29 juni 2021), Development of highly accurate density functionals for H2 dissociation on transition metals (Dissertatie. Leiden Institute of Chemistry (LIC), Faculty of Science, Leiden University). Promotor(en) en copromotor(en): Kroes G.J., Somers M.F.
- Smeets E.W.F. & Kroes G.J. (2021), 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), Physical Chemistry Chemical Physics 23(13): 7875-7901.
- Smeets E.W.F. & Kroes G.J. (2021), Performance of made simple meta-GGA functionals with rVV10 nonlocal correlation for H2 + Cu(111), D2 + Ag(111), H2 + Au(111), and D2 + Pt(111), The Journal of Physical Chemistry Part C 125(17): 8993-9010.
- Gerrits N., Geweke J., Smeets E.W.F., Voss J., Wodtke A. & Kroes G.J. (2020), Closing the Gap Between Experiment and Theory: Reactive Scattering of HCl from Au(111), The Journal of Physical Chemistry Part C 124(29): 15944-15960.
- Gerrits N., Smeets E.W.F., Vuckovic S., Powell A.D., Doblhoff-Dier K. & Kroes G.J. (2020), 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, Journal of Physical Chemistry Letters 11(24): 10552–10560.
- Smeets E.W.F., Füchsel G. & Kroes G.J. (2019), Quantum Dynamics of Dissociative Chemisorption of H-2 on the Stepped Cu(211) Surface, The Journal of Physical Chemistry Part C 123(37): 23049-23063.
- Nour Ghassemi E., Smeets E.W.F., Somers M.F., Kroes G.J., Groot I.M.N., Juurlink LB.F. & Füchsel G. (2019), Transferability of the Specific Reaction Parameter Density Functional for H2 + Pt(111) to H2 + Pt(211), The Journal of Physical Chemistry Part C 123(5): 2973-2986.
- Tchakoua T., Smeets E.W.F., Somers M.F. & Kroes G.J. (2019), Toward a Specific Reaction Parameter Density Functional for H2 + Ni(111): Comparison of Theory with Molecular Beam Sticking Experiments, The Journal of Physical Chemistry Part C 123(33): 20420-20433.
- Smeets E.W.F., Voss J. & Kroes G.J. (2019), Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H-2 + Cu(111) and H-2 + Ag(111), The Journal of Physical Chemistry A 123(25): 5395-5406.