scholarly journals Transferability of the SRP32-vdW specific reaction parameter functional to CHD3 dissociation on Pt(110)-(2 × 1)

2019 ◽  
Vol 150 (12) ◽  
pp. 124702 ◽  
Author(s):  
Helen Chadwick ◽  
Ana Gutiérrez-González ◽  
Rainer D. Beck ◽  
Geert-Jan Kroes
Keyword(s):  
Reaction Parameter ◽  
Specific Reaction

Towards a specific reaction parameter density functional for reactive scattering of H2 from Pd(111)

2013 ◽  
Vol 139 (24) ◽  
pp. 244707 ◽  
Author(s):  
J. M. Boereboom ◽  
M. Wijzenbroek ◽  
M. F. Somers ◽  
G. J. Kroes
Keyword(s):  
Density Functional ◽  
Reactive Scattering ◽  
Reaction Parameter ◽  
Specific Reaction ◽  
Parameter Density

scholarly journals Test of the Transferability of the Specific Reaction Parameter Functional for H2 + Cu(111) to D2 + Ag(111)

2018 ◽  
Vol 122 (40) ◽  
pp. 22939-22952 ◽  
Author(s):  
Elham Nour Ghassemi ◽  
Mark Somers ◽  
Geert-Jan Kroes
Keyword(s):  
Reaction Parameter ◽  
Specific Reaction

scholarly journals Methane dissociation on Pt(111): Searching for a specific reaction parameter density functional

2016 ◽  
Vol 144 (4) ◽  
pp. 044702 ◽  
Author(s):  
Francesco Nattino ◽  
Davide Migliorini ◽  
Matteo Bonfanti ◽  
Geert-Jan Kroes
Keyword(s):  
Density Functional ◽  
Reaction Parameter ◽  
Specific Reaction ◽  
Methane Dissociation ◽  
Parameter Density

Towards an accurate specific reaction parameter density functional for water dissociation on Ni(111): RPBE versus PW91

2016 ◽  
Vol 18 (31) ◽  
pp. 21817-21824 ◽  
Author(s):  
Bin Jiang ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Dynamics ◽  
Density Functional ◽  
Energy Surface ◽  
Water Dissociation ◽  
Reaction Parameter ◽  
Specific Reaction ◽  
Parameter Density

Approximated nine dimensional quantum dynamics on a new potential energy surface for water dissociation on Ni(111) computed using the RPBE functional.

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