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Physical Review Letters

Volumn 86, Issue 26 I, 2001, Pages 5954-5957

Prediction of electronic excited states of adsorbates on metal surfaces from first principles

(4) Klüner, Thorsten a,b Govind, Niranjan a,c Wang, Yan Alexander a Carter, Emily A a

a UNIVERSITY OF CALIFORNIA (United States)

b FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT (Germany)

c ACCELRYS INC (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CARBON MONOXIDE; COMPUTER SIMULATION; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; MOLECULES; OPTIMIZATION; PALLADIUM; PHOTOCHEMICAL REACTIONS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SURFACE STRUCTURE;

ADSORBATE; DELOCALIZED ELECTRONIC STRUCTURE; ELECTRONIC EXCITED STATE; HARTREE-FOCK THEORY; PERIODIC DENSITY FUNCTIONAL THEORY; QUANTUM CHEMISTRY; SURFACE PHOTOCHEMISTRY;

ADSORPTION;

EID: 0035948044 PISSN: 00319007 EISSN: None Source Type: Journal
DOI: 10.1103/PhysRevLett.86.5954 Document Type: Article

Times cited : (124)

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