Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5394478 | Computational and Theoretical Chemistry | 2012 | 11 Pages |
Abstract
⺠Theoretical SCC-DFTB and DFT, MP2 study of neutral 2,2â²-bithiophene and 2-phenylthiophene. ⺠The investigation of the torsional potentials. ⺠The combination of molecular dynamics geometries with the TD-B3LYP or CIS-ZINDO excitation energies.
Related Topics
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Authors
VladimÃr LukeÅ¡, Ján RimarÄÃk, Lenka Rottmannová, Kraiwan Punyain, Erik Klein, Anne-Marie Kelterer,