The Appropriateness of Density-Functional Theory for the Calculation of Molecular Electronics Properties

Annals of the New York Academy of Sciences

Volumn 1006, Issue , 2003, Pages 235-251

  Reimers, Jeffrey R ^a   Cai, Zheng Li ^a   Bilić, Ante ^a   Hush, Noel S ^a,b  

^a UNIVERSITY OF SYDNEY   (Australia)

^b UNIVERSITY OF SYDNEY   (Australia)

Author keywords

Density functional theory; Molecular electronics; Nanostructures; Through molecule conduction

Indexed keywords

CARBON; HYDROGEN; POLYACETYLENE; PORPHYRIN DERIVATIVE;

AB INITIO CALCULATION; ATOM; CHEMICAL BOND; CHEMISTRY; CONFERENCE PAPER; CORRELATION ANALYSIS; COST; DENSITY FUNCTIONAL THEORY; DEVICE; DISPERSION; ELECTRIC FIELD; ELECTRODE; ELECTRONICS; PREDICTION; SIMULATION; SOLID STATE;

EID: 0346843091     PISSN: 00778923     EISSN: None     Source Type: Book Series    
DOI: 10.1196/annals.1292.017     Document Type: Conference Paper

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