Havlas Z., Kývala M., Michl J.:
Spin-orbit coupling in biradicals. 4. Zero-field splitting in triplet nitrenes, phosphinidenes, and arsinidenes.
Collection of Czechoslovak Chemical Communications 68 (12): 2335-2343, 2003.

Bock H., Havlas Z., Gharagozloo-Hubmann K., Holl S., Sievert M.:
1,2-Diphenylbenzene dianion: Alkali-metal salts with drastically spread C6 rings.
Angewandte Chemie - International Edition 42 (36): 4385-4389, 2003.

Meca L., Řeha D., Havlas Z.:
Racemization barriers of 1,1'-binaphthyl and 1,1'-binaphthalene-2,2'-diol: A DFT study.
Journal of Organic Chemistry 68 (14): 5677-5680, 2003.

Klusák V., Havlas Z., Rulíšek L., Vondrášek J., Svatoš A.:
Sexual attraction in the silkworm moth: Nature of binding of bombykol in pheromone binding protein - An ab initio study.
Chemistry and Biology 10 (4): 331-340, 2003.

Rulíšek L., Havlas Z.:
Theoretical studies of metal ion selectivity. 3. A theoretical design of the most specific combinations of functional groups representing amino acid side chains for the selected metal ions (Co2+, Ni2+, Cu2+, Zn2+, Cd2+, and Hg2+).
Journal of Physical Chemistry B 107 (10): 2376-2385, 2003.

Rulíšek L., Havlas Z.:
Using DFT methods for the prediction of the structure and energetics of metal-binding sites in metalloproteins.
International Journal of Quantum Chemistry 91 ("3 SPEC"): 504-510, 2003.