First principles investigations of a "quasi-one-dimensional" charge-transfer molecular crystal: TTF-2,5Cl2BQ
- C. Katan
- C. Koenig
- et al.
- 1998
- Computational Materials Science
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Ab-initio calculations of one-dimensional band structures of mixed-stack molecular crystals
- C. Katan
- C. Koenig
- et al.
- 1997
- Solid State Communications
First-principles molecular-dynamics simulations for neutral p-chloranil and its radical anion
- C. Katan
- P.E. Blöchl
- 1996
- Physical Review B - CMMP