2009
Řezáčová P., Pokorná J., Brynda J., Kožíšek M., Cígler P., Lepšík M., Fanfrlik J., Řezáč J., Šašková K. G., Sieglová I., Plešek J., Sícha V., Gruener B., Oberwinkler H., Sedláček J., Kraeusslich H., Hobza P., Král V., Konvalinka J.:
Design of HIV Protease Inhibitors Based on Inorganic Polyhedral Metallacarboranes.
Journal of Medicinal Chemistry 52 (22): 7132-7141, 2009.
Maity S., Sedlák R., Hobza P., Patwari G. N.:
Infrared-optical double resonance spectroscopic measurements and high level ab initio calculations on a binary complex between phenylacetylene and borane-trimethylamine. Understanding the role of C-H...π interactions.
Physical Chemistry Chemical Physics 11 (42): 9738-9743, 2009.
Kumprecht L., Buděšínský M., Vondrášek J., Vymětal J., Černý J., Císařová I., Brynda J., Herzig V., Koutník P., Závada J., Kraus T.:
Rigid Duplex α-Cyclodextrin Reversibly Connected With Disulfide Bonds.
Journal of Organic Chemistry 74 (21): 8496, 2009.
Pulido A., Delgado M. R., Bludský O., Rubeš M., Nachtigall P., Arean C. O.:
Combined DFT/CC and IR spectroscopic studies on carbon dioxide adsorption on the zeolite H-FER.
Energy & Environmental Science 2 (11): 1187-1195, 2009.
Dedíková P., Demovič L., Pitoňák M., Neogrady P., Urban M.:
CCSD(T) calculations of the electron affinity of the uracil molecule.
Chemical Physics Letters 481 (1-3): 107-111, 2009.
Banáš P., Jurečka P., Walter N. G., Šponer J., Otyepka M.:
Theoretical studies of RNA catalysis: Hybrid QM/MM methods and their comparison with MD and QM.
Methods 49 (2): 202-216, 2009.
Heyda J., Pokorná J., Vrbka L., Vácha R., Jagoda-Cwiklik B., Konvalinka J., Jungwirth P., Vondrášek J.:
Ion specific effects of sodium and potassium on the catalytic activity of HIV-1 protease.
Physical Chemistry Chemical Physics 11 (35): 7599-7604, 2009.
Valdes H., Pluháčková K., Hobza P.:
Phenylalanyl-Glycyl-Phenylalanine Tripeptide: A Model System for Aromatic-Aromatic Side Chain Interactions in Proteins.
Journal of Chemical Theory and Computation 5 (9): 2248-2256, 2009.
Konvalinka J., Illnerová H., Hobza P., Hořejší V., Holý A., Jungwirth P., Pačes V., Martásek P., Zlatuška J.:
Czech bibliometric system fosters mediocre research.
Nature 460 (7259): 1079, 2009.
Rubeš M., Bludský O.:
DFT/CCSD(T) Investigation of the Interaction of Molecular Hydrogen with Carbon Nanostructures.
Chemphyschem 10 (11): 1868-1873, 2009.
Zendlová L., Řeha D., Hocek M., Hobza P.:
Theoretical Study of the Stability of the DNA Duplexes Modified by a Series of Hydrophobic Base Analogues.
Chemistry - A European Journal 15 (31): 7601-7610, 2009.
Vondrášek J., Mason P. E., Heyda J., Collins K. D., Jungwirth P.:
The Molecular Origin of Like-Charge Arginine-Arginine Pairing in Water.
Journal of Physical Chemistry B 113 (27): 9041-9045, 2009.
Otero Arean C., Turnes Palomino G., Llop Carayol M. R., Pulido A., Rubeš M., Bludský O., Nachtigall P.:
Hydrogen adsorption on the zeolite Ca-A: DFT and FT-IR investigation.
Chemical Physics Letters 477 (1-3): 139-143, 2009.
Matějíček P., Zedník J., Ušelová K., Pleštil J., Fanfrlik J., Nykanen A., Ruokolainen J., Hobza P., Procházka K.:
Stimuli-Responsive Nanoparticles Based on Interaction of Metallacarborane with Poly(ethylene oxide).
Macromolecules 42 (13): 4829-4837, 2009.
Řezáč J., Fanfrlik J., Salahub D., Hobza P.:
Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes.
Journal of Chemical Theory and Computation 5 (7): 1749-1760, 2009.
Pitoňák M., Janowski T., Neogrady P., Pulay P., Hobza P.:
Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl-Adenine...Methyl-Thymine: Comparison with Lower-Cost Alternatives.
Journal of Chemical Theory and Computation 5 (7): 1761-1766, 2009.
Bulánek R., Voleská I., Ivanová E., Hadjiivanov K., Nachtigall P.:
Localization and Coordination of Mg2+ Cations in Ferrierite: Combined FTIR Spectroscopic and Computation Investigation of CO Adsorption Complexes.
Journal of Physical Chemistry C 113 (25): 11066-11076, 2009.
Sedlák R., Hobza P., Patwari G. N.:
Hydrogen-Bonded Complexes of Phenylacetylene with Water, Methanol, Ammonia, and Methylamine. The Origin of Methyl Group-Induced Hydrogen Bond Switching.
Journal of Physical Chemistry A 113 (24): 6620-6625, 2009.
Morgado C. A., Jurečka P., Svozil D., Hobza P., Šponer J.:
Balance of Attraction and Repulsion in Nucleic-Acid Base Stacking: CCSD(T)/Complete-Basis-Set-Limit Calculations on Uracil Dimer and a Comparison with the Force-Field Description.
Journal of Chemical Theory and Computation 5 (6): 1524-1544, 2009.
Pulido A., Nachtigall P., Delgado M. R., Arean C. O.:
Computational and Variable-Temperature Infrared Spectroscopic Studies on Carbon Monoxide Adsorption on Zeolite Ca-A.
Chemphyschem 10 (7): 1058-1065, 2009.
Kabeláč M., Hobza P., Špirko V.:
The structure and vibrational dynamics of the pyrrole dimer.
Physical Chemistry Chemical Physics 11 (20): 3885-3891, 2009.
Kabeláč M., Hobza P., Špirko V.:
The ab initio assigning of the vibrational probing modes of tryptophan: linear shifting of approximate anharmonic frequencies vs. multiplicative scaling of harmonic frequencies.
Physical Chemistry Chemical Physics 11 (20): 3921-3926, 2009.
Rubeš M., Nachtigall P., Vondrášek J., Bludský O.:
Structure and Stability of the Water-Graphite Complexes.
Journal of Physical Chemistry C 113 (19): 8412-8419, 2009.
Zelený T., Hobza P., Kabeláč M.:
Microhydration of guanine center dot center dot center dot cytosine base pairs, a theoretical Study on the role of water in stability, structure and tautomeric equilibrium.
Physical Chemistry Chemical Physics 11 (18): 3430-3435, 2009.
Berka K., Laskowski R., Riley K. E., Hobza P., Vondrášek J.:
Representative Amino Acid Side Chain Interactions in Proteins. A Comparison of Highly Accurate Correlated ab Initio Quantum Chemical and Empirical Potential Procedures.
Journal of Chemical Theory and Computation 5 (4): 982-992, 2009.
Šponer J., Zgarbová M., Jurečka P., Riley K. E., Šponer J. E., Hobza P.:
Reference Quantum Chemical Calculations on RNA Base Pairs Directly Involving the 2`-OH Group of Ribose.
Journal of Chemical Theory and Computation 5 (4): 1166-1179, 2009.
Ran J., Hobza P.:
On the Nature of Bonding in Lone Pair...π-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations.
Journal of Chemical Theory and Computation 5 (4): 1180-1185, 2009.
Černý J., Vondrášek J., Hobza P.:
Loss of Dispersion Energy Changes the Stability and Folding/Unfolding Equilibrium of the Trp-Cage Protein.
Journal of Physical Chemistry B 113 (16): 5657-5660, 2009.
Berka K., Hobza P., Vondrášek J.:
Analysis of Energy Stabilization inside the Hydrophobic Core of Rubredoxin.
Chemphyschem 10 (3): 543-548, 2009.
Ran J., Hobza P.:
Nature of Bonding in Nine Planar Hydrogen-Bonded Adenine...Thymine Base Pairs.
Journal of Physical Chemistry B 113 (9): 2933-2936, 2009.
Pulido A., Nachtigall P.:
Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNO(x) process.
Physical Chemistry Chemical Physics 11 (9): 1447-1458, 2009.
Pulido A., Nachtigall P., Zukal A., Dominguez I., Čejka J.:
Adsorption of CO2 on Sodium-Exchanged Ferrierites: The Bridged CO2 Complexes Formed between Two Extraframework Cations.
Journal of Physical Chemistry C 113 (7): 2928-2935, 2009.
Kumprecht L., Buděšínský M., Vondrášek J., Vymětal J., Černý J., Císařová I., Brynda J., Herzig V., Koutník P., Závada J., Kraus T.:
Rigid Duplex α-Cyclodextrin Reversibly Connected With Disulfide Bonds. Synthesis and Inclusion Complexes.
Journal of Organic Chemistry 74 (3): 1082-1092, 2009.
Pitoňák M., Neogrady P., Černý J., Grimme S., Hobza P.:
Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data.
Chemphyschem 10 (1): 282-289, 2009.
Nachtigall P., Bludský O., Grajciar L., Nachtigallová D., Delgado M. R., Arean C. O.:
Computational and FTIR spectroscopic studies on carbon monoxide and dinitrogen adsorption on a high-silica H-FER zeolite.
Physical Chemistry Chemical Physics 11 (5): 791-802, 2009.
Riley K. E., Murray J. S., Politzer P., Concha M. C., Hobza P.:
Br...O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone.
Journal of Chemical Theory and Computation 5 (1): 155-163, 2009.
Wed Dec 02 16:51:48 +0100 2009