Demonstrating why DFT-calculations for molecular transport in solvents need scissor corrections

Electrochemistry Communications

Volumn 36, Issue , 2013, Pages 19-21

  Bâldea, Ioan ^a,b  

^a UNIVERSITY OF HEIDELBERG   (Germany)

^b INSTITUTE OF SPACE SCIENCES   (Romania)

Author keywords

Density functional theory; Electron transport; Molecular electronics; Scissor corrections; Single molecule junctions; Solvent effects

Indexed keywords

ELECTRON TRANSPORT; EXPLICIT TREATMENTS; MOLECULAR TRANSPORT; NANOELECTRONIC DEVICES; QUANTUM CHEMICAL CALCULATIONS; SCISSOR CORRECTIONS; SINGLE-MOLECULE JUNCTIONS; SOLVENT EFFECTS;

DENSITY FUNCTIONAL THEORY; MOLECULAR ELECTRONICS; MOLECULES; SOLVENTS; TOOLS;

QUANTUM CHEMISTRY;

EID: 84884657167     PISSN: 13882481     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.elecom.2013.08.027     Document Type: Article

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