Electron smearing in DFT calculations: A case study of doxorubicin interaction with single-walled carbon nanotubes

International Journal of Quantum Chemistry

Volumn 111, Issue 15, 2011, Pages 4197-4205

  Basiuk, Vladimir A ^a  

^a INSTITUTO DE CIENCIAS NUCLEARES   (Mexico)

Author keywords

armchair; doxorobicin; electron smearing; frontier orbital energies; single walled carbon nanotubes; zigzag

Indexed keywords

ARMCHAIR; DOXOROBICIN; FRONTIER ORBITAL ENERGIES; SINGLE-WALLED CARBON; ZIGZAG;

CARBON; DENSITY FUNCTIONAL THEORY; ELECTRONS; MOLECULAR ORBITALS;

SINGLE-WALLED CARBON NANOTUBES (SWCN);

EID: 80053569963     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23003     Document Type: Article

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