Dolenský B., Kroulík J., Král V., Sessler J.L., Dvořáková H., Bouř P., Bernátková M., Bucher C., Lynch V.:
Calix[4]phyrins. Effect of peripheral substituents on conformation mobility and structure within a series of related systems.
Journal of the American Chemical Society 126 (42): 13714-13722, 2004.

Žďánská P.R., Moiseyev N.:
Complex autocorrelation function and energy spectrum by classical trajectory calculations.
Journal of Chemical Physics 121 (13): 6175-6185, 2004.

Žďánská P.R., Sadeghpour H.R., Moiseyev N.:
Non-Hermitian diabatic formulation of antiproton collision: protonium formation.
Journal of Physics B-atomic Molecular and Optical Physics 37 (3): L35-L41, 2004.

Bouř P.:
On the influence of the water electrostatic field on the amide group vibrational frequencies.
Journal of Chemical Physics 121 (16): 7545-7548, 2004.

Bouř P., Raich I., Kaminský J., Hrabal R., Čejka J., Sychrovský T.:
Restricted conformational flexibility of furanose derivatives: Ab initio interpretation of their nuclear spin-spin coupling constants.
Journal of Physical Chemistry A 108 (30): 6365-6372, 2004.

Šponer J.E., Sychrovský V., Hobza P., Šponer J.:
Interactions of hydrated divalent metal cations with nucleic acid bases. How to relate the gas phase data to solution situation and binding selectivity in nucleic acids.
Physical Chemistry Chemical Physics 6 (10): 2772-2780, 2004.

Bouř P., Keiderling T.A.:
Structure, spectra and the effects of twisting of beta-sheet peptides. A density functional theory study.
Journal of Molecular Structure-theochem 675 (1-3): 95-105, 2004.

Andrushchenko V., Wieser H., Bouř P.:
RNA structural forms studied by vibrational circular dichroism: Ab initio interpretation of the spectra.
Journal of Physical Chemistry B 108 (12): 3899-3911, 2004.

Šebestík J., Matějka P., Hlaváček J., Stibor I.:
Solid-phase synthesis of head and tail bis-acridinylated peptides.
Tetrahedron Letters 45 (6): 1203-1205, 2004.

Sychrovský V., Šponer J., Hobza P.:
Theoretical calculation of the NMR spin-spin coupling constants and the NMR shifts allow distinguishability between the specific direct and the water-mediated binding of a divalent metal cation to guanine.
Journal of the American Chemical Society 126 (2): 663-672, 2004.

Tománková Z., Setnička V., Urbanová M., Matějka P., Král V., Volka K., Bouř P.:
Conformational flexibility of Corey lactone derivatives indicated by absorption and vibrational circular dichroism spectra.
Journal of Organic Chemistry 69 (1): 26-32, 2004.

Šanderová H., Hůlková M., Maloň P., Kepková M., Jonák J.:
Thermostability of multidomain proteins: Elongation factors EF-Tu from Escherichia coli and Bacillus stearothermophilus and their chimeric forms.
Protein Science 13 (1): 89-99, 2004.