Bakker J.M., Compagnon I., Meijer G., Von Helden G., Kabelac M., Hobza P., De Vries M.S.:
The mid-IR absorption spectrum of gas-phase clusters of the nucleobases guanine and cytosine.
Physical Chemistry Chemical Physics 6 (10): 2810-2815, 2004.

Bludsky O., Spirko V., Odaka T.E., Jensen P., Hirano T.:
A theoretical study of the MgNC/MgCN isomerization in the electronic ground state.
Journal of Molecular Structure "695-696" (): 219-226, 2004.

Bulanek R., Cicmanec P., Knotek P., Nachtigallova D., Nachtigall P.:
Localization of Cu+ sites and framework Al positions in high-silica zeolites: Combined experimental and theoretical study.
Physical Chemistry Chemical Physics 6 (9): 2003-2007, 2004.

Chocholousova J., Spirko V., Hobza P.:
First local minimum of the formic acid dimer exhibits simultaneously red-shifted O-H⋯O and improper blue-shifted C-H⋯O hydrogen bonds.
Physical Chemistry Chemical Physics 6 (1): 37-41, 2004.

Civis S., Sebera J., Spirko V., Fiser J., Kraemer W.P., Kawaguchi K.:
New rotation-vibration band and potential energy function of NeH + in the ground electronic state.
Journal of Molecular Structure "695-696" (): 5-11, 2004.

Davidova M., Nachtigallova D., Nachtigall P., Sauer J.:
Nature of the Cu+-NO bond in the gas phase and at different types of Cu+ sites in zeolite catalysts.
Journal of Physical Chemistry B 108 (36): 13674-13682, 2004.

Fadrna E., Spackova N., Stefl R., Koca J., Cheatham III T.E., Sponer J.:
Molecular dynamics simulations of guanine quadruplex loops: Advances and force field limitations.
Biophysical Journal 87 (1): 227-242, 2004.

Frecer V., Kabelac M., De Nardi P., Pricl S., Miertus S.:
Structure-based design of inhibitors of NS3 serine protease of hepatitis C virus.
Journal of Molecular Graphics and Modelling 22 (3): 209-220, 2004.

Hanus M., Kabelac M., Rejnek J., Ryjacek F., Hobza P.:
Correlated ab Initio Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, in a Microhydrated Environment, and in Aqueous Solution. Part 3. Adenine.
Journal of Physical Chemistry B 108 (6): 2087-2097, 2004.

Hobza P.:
Theoretical studies of hydrogen bonding.
Annual Reports on the Progress of Chemistry - Section C 100 (): 3-27, 2004.

Hocek M., Stepnicka P., Ludvik J., Cisarova I., Votruba I., Reha D., Hobza P.:
Ferrocene-Modified Purines as Potential Electrochemical Markers: Synthesis, Crystal Structures, Electrochemistry and Cytostatic Activity of (Ferrocenylethynyl)- and (Ferrocenylethyl)purines.
Chemistry - A European Journal 10 (8): 2058-2066, 2004.

Honzicek J., Nachtigall P., Cisarova I., Vinklarek J.:
Synthesis, characterization and structural investigation of the first vanadocene(IV) carboxylic acid complexes prepared from the vanadocene dichloride.
Journal of Organometallic Chemistry 689 (7): 1180-1187, 2004.

Honzicek J., Vinklarek J., Nachtigall P.:
A density functional study of EPR hyperfine coupling of vanadocene(IV) complexes.
Chemical Physics 305 (01/03/08): 291-298, 2004.

Horka V., Civis S., Spirko V., Kawaguchi K.:
The infrared spectrum of CN in its ground electronic state.
Collection of Czechoslovak Chemical Communications 69 (1): 73-89, 2004.

Jurecka P., Sponer J., Hobza P.:
Potential energy surface of the cytosine dimer: MP2 complete basis set limit interaction energies, CCSD(T) correction term, and comparison with the AMBER force field.
Journal of Physical Chemistry B 108 (17): 5466-5471, 2004.

Kabelac M., Plutzer Chr., Kleinermanns K., Hobza P.:
Isomer selective IR experiments and correlated ab initio quantum chemical calculations support planar H-bonded structure of the 7-methyl adenine⋯adenine and stacked structure of the 9-methyl adenine⋯adenine base pairs.
Physical Chemistry Chemical Physics 6 (10): 2781-2785, 2004.

Kucera J., Nachtigall P., Kotrla J., Kosova G., Cejka J.:
Pyrrole as a probe molecule for characterization of basic sites in ZSM-5: A combined FTIR spectroscopy and computational study.
Journal of Physical Chemistry B 108 (41): 16012-16022, 2004.

Langmaler J., Samec Z., Samcova E., Hobza P., Reha D.:
Origin of difference between one-electron redox potentials of guanosine and guanine: Electrochemical and quantum chemical study.
Journal of Physical Chemistry B 108 (40): 15896-15899, 2004.

Lankas F., Sponer J., Langowski J., Cheatham III T.E.:
DNA Deformability at the Base Pair Level.
Journal of the American Chemical Society 126 (13): 4124-4125, 2004.

Madeja F., Havenith M., Nauta K., Miller R.E., Chocholousova J., Hobza P.:
Polar isomer of formic acid dimers formed in helium nanodroplets.
Journal of Chemical Physics 120 (22): 10554-10560, 2004.

Nachtigallova D., Nachtigall P., Bludsky O.:
Calculations of the site specific stretching frequencies of CO adsorbed on Li+/ZSM-5.
Physical Chemistry Chemical Physics 6 (24): 5580-5587, 2004.

Pittner J., Hobza P.:
CCSDT and CCSD(T) calculations on model H-bonded and stacked complexes.
Chemical Physics Letters 390 (04/06/08): 496-499, 2004.

Pohle W., Gauger D.R., Bohl M., Mrazkova E., Hobza P.:
Lipid Hydration: Headgroup CH Moieties Are Involved in Water Binding.
Biopolymers 74 (01/02/08): 27-31, 2004.

Razga F., Spackova N., Reblova K., Koca J., Leontis N.B., Sponer J.:
Ribosomal RNA Kink-turn motif - A flexible molecular hinge.
Journal of Biomolecular Structure and Dynamics 22 (2): 183-193, 2004.

Reblova K., Spackova N., Koca J., Leontis N.B., Sponer J.:
Long-residency hydration, cation binding, and dynamics of loop E/helix IV rRNA-L25 protein complex.
Biophysical Journal 87 (5): 3397-3412, 2004.

Ronen S., Nachtigallova D., Schmidt B., Jungwirth P.:
Nonadiabatic chemical reaction triggered by electron photodetachment: An ab initio quantum dynamical study.
Physical Review Letters 93 (4): 48301-1, 2004.

Schneider B., Moravek Z., Berman H.M.:
RNA conformational classes.
Nucleic Acids Research 32 (5): 1666-1677, 2004.

Sindelka M., Spirko V., Jungwirth P., Wang F., Mahalakshmi S., Jordan K.D.:
Calculation of the photodetachment cross sections of the HCN- and HNC- dipole-bound anions as described by a one-electron Drude model.
Journal of Chemical Physics 121 (4): 1824-1829, 2004.

Spirko J.A., Neiman M.L., Oelker A.M., Klier K.:
Seri Electronic structure and reactivity of defect MoS2 II Bonding and activation of hydrogen on surface defect sites and clusters.
Surface Science 572 (02/03/08): 191-205, 2004.

Sponer J., Jurecka P., Hobza P.:
Accurate interaction energies of hydrogen-bonded nucleic acid base pairs.
Journal of the American Chemical Society 126 (32): 10142-10151, 2004.

Sponer J.E., Sychrovsky V., Hobza P., Sponer 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.

Svozil D., Jungwirth P., Havlas Z.:
Electron binding to nucleic acid bases. Experimental and theoretical studies. A review.
Collection of Czechoslovak Chemical Communications 69 (7): 1395-1428, 2004.

Sychrovsky V., Sponer 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.

Veprek P., Jezek J., Trnka T., Vondrasek J.:
Molecular dynamics study of the effect of the γ-Abu insert on the conformational behavior of the glycopeptide dendrimers based on the oligolysine scaffold in N, N′-dimethylformamide.
Journal of Biomolecular Structure and Dynamics 22 (1): 79-90, 2004.

Wu R., Nachtigall P., Brutschy B.:
Structure and hydrogen bonding of 2-aminopyridine·(H 2O)n (n = 1, 2) studied by infrared ion depletion spectroscopy.
Physical Chemistry Chemical Physics 6 (3): 515-521, 2004.

Wu R., Vaupel S., Nachtigall P., Brutschy B.:
Structure and Hydrogen Bonding of Different Isomers of 2- Aminopyridine·NH3 Studied by IR/R2PI Spectroscopy.
Journal of Physical Chemistry A 108 (16): 3338-3343, 2004.

Zierkiewicz W., Michalska D., Hobza P.:
The barrier to internal rotation and electronic effects in para-halogenophenols: Theoretical study.
Chemical Physics Letters 386 (01/03/08): 95-100, 2004.