Hobza P., Havlas Z.:
Improper, blue-shifting hydrogen bond.
Theoretical Chemistry Accounts 108 (6): 325-334, 2002.

Zierkiewicz W., Michalská D., Havlas Z., Hobza P.:
Study of the nature of improper blue-shifting hydrogen bonding and standard hydrogen bonding in the X3CH ··· OH2 and XH ··· OH2 complexes (X = F, Cl, Br, I): A correlated ab initio study.
ChemPhysChem 3 (6): 511-518, 2002.

Havlas Z., Michl J.:
Prediction of an inverse heavy-atom effect in H-C-CH2Br: Bromine substituent as a π acceptor.
Journal of the American Chemical Society 124 (20): 5606-5607, 2002.

Rulíšek L., Havlas Z.:
Theoretical studies of metal ion selectivity. 2. DFT calculations of complexation energies of selected transition metal ions (Co2+, Ni2+, Cu2+, Zn2+, Cd2+, and Hg2+) in metal-binding sites of metalloproteins.
Journal of Physical Chemistry A 106 (15): 3855-3866, 2002.

Nather C., Jess I., Havlas Z., Bolte M., Nagel N., Nick S.:
Trimorphism of 4,4'-Di(tert.-butyl)-biphenyl: Structural, thermodynamic and kinetic aspects.
Solid State Sciences 4 (6): 859-871, 2002.