The role of exact-exchange in the theoretical description of organic-metal interfaces

2010 ◽  
Vol 110 (12) ◽  
pp. 2162-2171 ◽  
Author(s):  
Fabio Della Sala ◽  
Eduardo Fabiano ◽  
Savio Laricchia ◽  
Stefania D'Agostino ◽  
Manuel Piacenza
Keyword(s):  
Theoretical Description ◽  
Organic Metal ◽  
Exact Exchange ◽  
Metal Interfaces

Role of interfacial dipole layer for energy-level alignment at organic/metal interfaces

2009 ◽  
Vol 10 (5) ◽  
pp. 990-993 ◽  
Author(s):  
Yusuke Tanaka ◽  
Kaname Kanai ◽  
Yukio Ouchi ◽  
Kazuhiko Seki
Keyword(s):  
Energy Level ◽  
Organic Metal ◽  
Dipole Layer ◽  
Energy Level Alignment ◽  
Metal Interfaces

Improving the theoretical description of Ln(iii)/An(iii) separation with phosphinic acid ligands: a benchmarking study of structure and selectivity

2021 ◽  
Vol 23 (35) ◽  
pp. 19558-19570
Author(s):  
Robert C. Chapleski ◽  
Alexander S. Ivanov ◽  
Kirk A. Peterson ◽  
Vyacheslav S. Bryantsev
Keyword(s):  
Phosphinic Acid ◽  
Theoretical Description ◽  
Density Functionals ◽  
Exact Exchange

Density functionals with high exact exchange (EHFX ≥ 50%) show the best agreement with CCSD(T)-DKH2 Am(iii)/Eu(iii) selectivities and MP2-DKH2 distances.

scholarly journals Multi-orbital charge transfer at highly oriented organic/metal interfaces

2017 ◽  
Vol 8 (1) ◽  
Author(s):  
Giovanni Zamborlini ◽  
Daniel Lüftner ◽  
Zhijing Feng ◽  
Bernd Kollmann ◽  
Peter Puschnig ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Organic Metal ◽  
Metal Interfaces

Site-Specific Geometric and Electronic Relaxations at Organic-Metal Interfaces

2010 ◽  
Vol 105 (4) ◽  
Author(s):  
H. Yamane ◽  
A. Gerlach ◽  
S. Duhm ◽  
Y. Tanaka ◽  
T. Hosokai ◽  
...  
Keyword(s):  
Organic Metal ◽  
Site Specific ◽  
Metal Interfaces
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