Email: pavel.hobza@uochb.cas.cz
Location: Institute of Organic Chemistry and Biochemistry , Academy of Sciences of the Czech Republic, 166 10 Prague 6, Czech Republic
Phone: (+420 )220 410 311
Professional
Born October 21, 1946 in Prerov, Czech Republic
Professor in Physical Chemistry, Charles University, Prague, Czech Republic
Professor in Physical Chemistry, Palacky University, Olomouc, Czech Republic
World Class University Professor, Postech University, Pohang, Korea
Career
Institute of Hygiene and Epidemiology
1979,1982 Postdoctoral Fellow at the Universite de Montreal, Canada
1984,1986 Visiting Professor at the Universite de Montreal, Canada
1990 Research Associate at Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany and Technische Universität München, Germany
1990-1991 DFG-visiting professor, Technische Universität München, Germany
1991-2003 J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Prague
2000-2004 Research Center for Complex Molecular Systems and Biomolecules, head
2002-now Professor of Physical Chemistry, Charles University, Prague
2005-now Research Center for Biomolecules and Complex Molecular Systems, head
2003-now Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Prague, Department of Molecular Modelling, head
2005-now Professor of Physical Chemistry, Palacký University, Olomouc
Field of Scholary Interest
Quantum chemistry and computational chemistry, non-covalent interactions, structure and dynamics of molecular and biomolecular clusters and biomolecules, hydrogen-bonding and improper, blue-shifting hydrogen-bonding, halogen bonding, drug design
Education and Training
Faculty of Technical and Nuclear Physics, Czech Technical University, Prague, chemistry (M.Sc.)
Institute of Physical Chemistry, Czechoslovak Academy of Sciences, Prague, C.Sc. (Ph.D.)
Awards and Honors
D.Sc. from Institute of Chemical Technology, Prague (1988)
Prize of Czech Literary Fond (1981, 1989)
Deutsche Forschung Gemeinschaft Gastprofessor, Technische Universität München (1992)
Czech Learned Society (1996), member
European Academy of Arts, Sciences and Humanities (2000), member
Prize of Ministry of Education of the Czech Republic (2000)
Prize of the Academy of Sciences of the Czech Republic (2003)
The Royal Society of Chemistry (2005), fellow
The Photon Science Institute, University of Manchester (2006) , fellow
Distinguish Chair, Institute of Organic Chemistry and Biochemistry (2007)
Praemium Academiae, Academy of Sciences of the Czech Republic (2007)
Ceska hlava, Goverment of the Czech Republic(2008)
World Class University Professor, Postech University, Pohang, Korea (2009)
Publication activities:
396 papers in referred journals and 3 books.
Citation index
The total number of citations (ICI) until February, 2011 is more than 17000; value of Hirsch index amounts to 70
Thesis adviser
PH directed altogether 22 PhD students, 10 Diploma students and 4 postdoctoral fellows. At present he supervises 6 PhD students, 1 Diploma students and 7 postdoctoral fellows.
Oral presentations, invited talks at world symposia and international conferences:
more than 50 pleneary and invited lectures at international conferences and leading universities in Europe, USA and Asia in the last 5 years
Funding
-Praemium Academiae, Academy of Sciences of the Czech Republic (2007-12; 25 000 000 Cz crowns),PI
-Research Center for Complex Molecular Systems and Biomolecules, Ministry of Education of the Czech Republic (2000 – 4; 85 000 000 Cz crowns), head
-Research Center for Biomolecules and Complex Molecular Systems, Ministry of Education of the Czech Republic (2005 – 11; 98 000 000 Cz crowns), head
-NSF grants (2002-4 ; 2010-12 together with M.de Vries, University of California) PH is co-PI
-1995-present : 10 grants from Grant Agency of the Czech Republic and Grant Agency of the Academy of Sciences of the Czech Republic, PH is PI
Membership in Editorial Boards
Chemistry – A European Journal (2005-now)
Chemical Reviews (1994-2004)
Phys. Chem. Chem. Phys. (2004-now)
Chem. Phys. Chem. (2006-now)
Chem. Phys. (2006-now)
Collection of Czechoslov. Chem. Commun.(2006-now, Chairman)
Membership in Scientific and Govermental Commitees
Scientific Council of the Academy of Sciences of the Czech Republic
Research and Development Council of the Czech Republic
Scientific Council of the Faculty of Science, Palacky University
Ukázat publikace2012
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K. E. Riley, J. A. Platts, J. Rezac, P. Hobza, and G. J. Hill, “Assessment of the Performance of MP2 and MP2 Variants for the Treatment
of Noncovalent Interactions,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 116, iss. 16, pp. 4159-4169, 2012.
M. Kolar and P. Hobza, “On Extension of the Current Biomolecular Empirical Force Field for the
Description of Halogen Bonds,” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 8, iss. 4, pp. 1325-1333, 2012.
J. Rezac, K. E. Riley, and P. Hobza, “Evaluation of the performance of post-Hartree-Fock methods in terms of
intermolecular distance in noncovalent complexes,” JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 33, iss. 6, pp. 691-694, 2012.
M. Kraus, M. Pitonak, P. Hobza, M. Urban, and P. Neogrady, “Highly correlated calculations using optimized virtual orbital space
with controlled accuracy. Application to counterpoise corrected
interaction energy calculations,” INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 112, iss. 4, pp. 948-959, 2012.
P. Hobza, “Calculations on Noncovalent Interactions and Databases of Benchmark
Interaction Energies,” ACCOUNTS OF CHEMICAL RESEARCH, vol. 45, iss. 4, pp. 663-672, 2012.
J. Rezac and P. Hobza, “Advanced Corrections of Hydrogen Bonding and Dispersion for
Semiempirical Quantum Mechanical Methods,” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 8, iss. 1, pp. 141-151, 2012.
2011
E. Munusamy, R. Sedlak, and P. Hobza, “On the Nature of the Stabilization of Benzene center dot center dot
center dot Dihalogen and Benzene center dot center dot center dot
Dinitrogen Complexes: CCSD(T)/CBS and DFT-SAPT Calculations,” CHEMPHYSCHEM, vol. 12, iss. 17, pp. 3253-3261, 2011.
J. Cerny, M. Pitonak, K. E. Riley, and P. Hobza, “Complete Basis Set Extrapolation and Hybrid Schemes for Geometry
Gradients of Noncovalent Complexes,” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 7, iss. 12, pp. 3924-3934, 2011.
J. Rezac, K. E. Riley, and P. Hobza, “Extensions of the S66 Data Set: More Accurate Interaction Energies and
Angular-Displaced Nonequilibrium Geometries,” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 7, iss. 11, pp. 3466-3470, 2011.
J. Granatier, P. Lazar, M. Otyepka, and P. Hobza, “The Nature of the Binding of Au, Ag, and Pd to Benzene, Coronene, and
Graphene: From Benchmark CCSD(T) Calculations to Plane-Wave DFT
Calculations,” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 7, iss. 11, pp. 3743-3755, 2011.
V. Spiwok, P. Hobza, and J. Rezac, “Free-Energy Simulations of Hydrogen Bonding versus Stacking of
Nucleobases on a Graphene Surface,” JOURNAL OF PHYSICAL CHEMISTRY C, vol. 115, iss. 40, pp. 19455-19462, 2011.
K. E. Riley and P. Hobza, “Strength and Character of Halogen Bonds in Protein-Ligand Complexes,” CRYSTAL GROWTH & DESIGN, vol. 11, iss. 10, pp. 4272-4278, 2011.
S. Karthikeyan, R. Sedlak, and P. Hobza, “on the Nature of Stabilization in Weak, Medium, and Strong
Charge-Transfer Complexes: CCSD(T)/CBS and SAPT Calculations,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 115, iss. 34, SI, pp. 9422-9428, 2011.
J. Rezac, K. E. Riley, and P. Hobza, “S66: A Well-balanced Database of Benchmark Interaction Energies Relevant
to Biomolecular Structures,” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 7, iss. 8, pp. 2427-2438, 2011.
A. M. Rijs, M. Kabelac, A. Abo-Riziq, P. Hobza, and M. S. de Vries, “Isolated Gramicidin Peptides Probed by IR Spectroscopy,” CHEMPHYSCHEM, vol. 12, iss. 10, SI, pp. 1816-1821, 2011.
P. Dobes, J. Rezac, J. Fanfrlik, M. Otyepka, and P. Hobza, “Semiempirical Quantum Mechanical Method PM6-DH2X Describes the Geometry
and Energetics of CK2-Inhibitor Complexes Involving Halogen Bonds Well,
While the Empirical Potential Fails,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 115, iss. 26, pp. 8581-8589, 2011.
M. Kolar, T. Kubar, and P. Hobza, “On the Role of London Dispersion Forces in Biomolecular Structure
Determination,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 115, iss. 24, pp. 8038-8046, 2011.
D. Nachtigallova, A. J. A. Aquino, J. J. Szymczak, M. Barbatti, P. Hobza, and H. Lischka, “Nonadiabatic Dynamics of Uracil: Population Split among Different Decay
Mechanisms,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 115, iss. 21, pp. 5247-5255, 2011.
A. J. A. Aquino, D. Nachtigallova, P. Hobza, D. G. Truhlar, C. Haettig, and H. Lischka, “The Charge-Transfer States in a Stacked Nucleobase Dimer Complex: A
Benchmark Study,” JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 32, iss. 7, pp. 1217-1227, 2011.
M. Kolar, J. Fanfrlik, and P. Hobza, “Ligand Conformational and Solvation/Desolvation Free Energy in
Protein-Ligand Complex Formation,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 115, iss. 16, pp. 4718-4724, 2011.
J. Rezac and P. Hobza, “A halogen-bonding correction for the semiempirical PM6 method,” CHEMICAL PHYSICS LETTERS, vol. 506, iss. 4-6, pp. 286-289, 2011.
K. E. Riley, M. Pitonak, J. Cerny, and P. Hobza, “On the Structure and Geometry of Biomolecular Binding Motifs
(Hydrogen-Bonding, Stacking, X-H center dot center dot center dot pi):
WFT and DFT Calculations (vol 6, pg 66, 2010),” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 7, iss. 3, pp. 807, 2011.
J. Rezac and P. Hobza, “Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward
the Basis Set Limit,” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 7, iss. 3, pp. 685-689, 2011.
P. Dobes, J. Fanfrlik, J. Rezac, M. Otyepka, and P. Hobza, “Transferable scoring function based on semiempirical quantum mechanical
PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors,” JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, vol. 25, iss. 3, pp. 223-235, 2011.
O. Prenosil, M. Pitonak, R. Sedlak, M. Kabelac, and P. Hobza, “H-Bonding Cooperativity Effects in Amyloids: Quantum Mechanical and
Molecular Mechanics Study,” ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH
IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, vol. 225, iss. 5, SI, pp. 553-574, 2011.
A. Pecina, O. Prenosil, J. Fanfrlik, J. Rezac, J. Granatier, P. Hobza, and M. Lepsik, “ON THE RELIABILITY OF THE CORRECTED SEMIEMPIRICAL QUANTUM CHEMICAL
METHOD (PM6-DH2) FOR ASSIGNING THE PROTONATION STATES IN HIV-1
PROTEASE/INHIBITOR COMPLEXES,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 76, iss. 5, pp. 457-479, 2011.
T. Zeleny, P. Hobza, D. Nachtigallova, M. Ruckenbauer, and H. Lischka, “PHOTODYNAMICS OF THE ADENINE MODEL 4-AMINOPYRIMIDINE EMBEDDED WITHIN
DOUBLE STRAND OF DNA,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 76, iss. 6, pp. 631-643, 2011.
M. Pitonak, F. Aquilante, P. Hobza, P. Neogrady, J. Noga, and M. Urban, “PARALLELIZED IMPLEMENTATION OF THE CCSD(T) METHOD IN MOLCAS USING
OPTIMIZED VIRTUAL ORBITALS SPACE AND CHOLESKY DECOMPOSED TWO-ELECTRON
INTEGRALS,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 76, iss. 6, pp. 713-742, 2011.
W. Zierkiewicz, R. Wieczorek, P. Hobza, and D. Michalska, “Halogen bonded complexes between volatile anaesthetics (chloroform,
halothane, enflurane, isoflurane) and formaldehyde: a theoretical study,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 13, iss. 11, pp. 5105-5113, 2011.
S. Maity, N. G. Patwari, R. Sedlak, and P. Hobza, “A pi-stacked phenylacetylene dimer,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 13, iss. 37, pp. 16706-16712, 2011.
K. E. Riley, J. Rezac, and P. Hobza, “MP2.X: a generalized MP2.5 method that produces improved binding
energies with smaller basis sets,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 13, iss. 47, pp. 21121-21125, 2011.
E. Arunan, G. R. Desiraju, R. A. Klein, J. Sadlej, S. Scheiner, I. Alkorta, D. C. Clary, R. H. Crabtree, J. J. Dannenberg, P. Hobza, H. G. Kjaergaard, A. C. Legon, B. Mennucci, and D. J. Nesbitt, “Defining the hydrogen bond: An account (IUPAC Technical Report),” PURE AND APPLIED CHEMISTRY, vol. 83, iss. 8, pp. 1619-1636, 2011.
E. Arunan, G. R. Desiraju, R. A. Klein, J. Sadlej, S. Scheiner, I. Alkorta, D. C. Clary, R. H. Crabtree, J. J. Dannenberg, P. Hobza, H. G. Kjaergaard, A. C. Legon, B. Mennucci, and D. J. Nesbitt, “Definition of the hydrogen bond (IUPAC Recommendations 2011),” PURE AND APPLIED CHEMISTRY, vol. 83, iss. 8, pp. 1637-1641, 2011.
K. E. Riley and P. Hobza, “Noncovalent interactions in biochemistry,” WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, vol. 1, iss. 1, pp. 3-17, 2011.
2010
M. Barbatti, A. J. A. Aquino, J. J. Szymczak, D. Nachtigallova, P. Hobza, and H. Lischka, “Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases,” PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF
AMERICA, vol. 107, iss. 50, pp. 21453-21458, 2010.
R. Sedlak, J. Fanfrlik, D. Hnyk, P. Hobza, and M. Lepsik, “Interactions of Boranes and Carboranes with Aromatic Systems: CCSD(T)
Complete Basis Set Calculations and DFT-SAPT Analysis of Energy
Components,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 114, iss. 42, pp. 11304-11311, 2010.
M. Kolar, T. Kubar, and P. Hobza, “Sequence-Dependent Configurational Entropy Change of DNA upon
Intercalation,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 114, iss. 42, pp. 13446-13454, 2010.
J. Fanfrlik, A. K. Bronowska, J. Rezac, O. Prenosil, J. Konvalinka, and P. Hobza, “A Reliable Docking/Scoring Scheme Based on the Semiempirical Quantum
Mechanical PM6-DH2 Method Accurately Covering Dispersion and H-Bonding:
HIV-1 Protease with 22 Ligands,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 114, iss. 39, pp. 12666-12678, 2010.
D. Nachtigallova, M. Barbatti, J. J. Szymczak, P. Hobza, and H. Lischka, “The photodynamics of 2,4-diaminopyrimidine in comparison with
4-aminopyrimidine: The effect of amino-substitution,” CHEMICAL PHYSICS LETTERS, vol. 497, iss. 1-3, pp. 129-134, 2010.
K. E. Riley, M. Pitonak, P. Jurecka, and P. Hobza, “Stabilization and Structure Calculations for Noncovalent Interactions in
Extended Molecular Systems Based on Wave Function and Density Functional
Theories,” CHEMICAL REVIEWS, vol. 110, iss. 9, pp. 5023-5063, 2010.
M. Kolar, K. Berka, P. Jurecka, and P. Hobza, “On the Reliability of the AMBER Force Field and its Empirical Dispersion
Contribution for the Description of Noncovalent Complexes,” CHEMPHYSCHEM, vol. 11, iss. 11, pp. 2399-2408, 2010.
L. Grafova, M. Pitonak, J. Rezac, and P. Hobza, “Comparative Study of Selected Wave Function and Density Functional
Methods for Noncovalent Interaction Energy Calculations Using the
Extended S22 Data Set,” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 6, iss. 8, pp. 2365-2376, 2010.
K. Berka, R. A. Laskowski, P. Hobza, and J. Vondrasek, “Energy Matrix of Structurally Important Side-Chain/Side-Chain
Interactions in Proteins,” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 6, iss. 7, pp. 2191-2203, 2010.
D. Nachtigallova, T. Zeleny, M. Ruckenbauer, T. Mueller, M. Barbatti, P. Hobza, and H. Lischka, “Does Stacking Restrain the Photodynamics of Individual Nucleobases?,” JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 132, iss. 24, pp. 8261+, 2010.
E. Gloaguen, H. Valdes, F. Pagliarulo, R. Pollet, B. Tardivel, P. Hobza, F. Piuzzi, and M. Mons, “Experimental and Theoretical Investigation of the Aromatic-Aromatic
Interaction in Isolated Capped Dipeptides,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 114, iss. 9, pp. 2973-2982, 2010.
D. Svozil, P. Hobza, and J. Sponer, “Comparison of Intrinsic Stacking Energies of Ten Unique Dinucleotide
Steps in A-RNA and B-DNA Duplexes. Can We Determine Correct Order of
Stability by Quantum-Chemical Calculations? (vol 114, pg 2547, 2010),” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 114, iss. 7, pp. 2547, 2010.
D. Svozil, P. Hobza, and J. Sponer, “Comparison of Intrinsic Stacking Energies of Ten Unique Dinucleotide
Steps in A-RNA and B-DNA Duplexes. Can We Determine Correct Order of
Stability by Quantum-Chemical Calculations?,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 114, iss. 2, pp. 1191-1203, 2010.
J. Rezac, P. Hobza, and S. A. Harris, “Stretched DNA Investigated Using Molecular-Dynamics and
Quantum-Mechanical Calculations,” BIOPHYSICAL JOURNAL, vol. 98, iss. 1, pp. 101-110, 2010.
J. Cerny and P. Hobza, “Energy barriers between H-bonded and stacked structures of
9-methyladenine center dot center dot center dot 1-methylthymine and
9-methylguanine center dot center dot center dot 1-methylcytosine
complexes,” CHEMICAL COMMUNICATIONS, vol. 46, iss. 3, pp. 383-385, 2010.
K. E. Riley, M. Pitonak, J. Cerny, and P. Hobza, “On the Structure and Geometry of Biomolecular Binding Motifs
(Hydrogen-Bonding, Stacking, X-H center dot center dot center dot pi):
WFT and DFT Calculations,” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 6, iss. 1, pp. 66-80, 2010.
M. Korth, M. Pitonak, J. Rezac, and P. Hobza, “A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical
Methods,” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 6, iss. 1, pp. 344-352, 2010.
M. Pitonak, P. Neogrady, and P. Hobza, “Three- and four-body nonadditivities in nucleic acid tetramers: a
CCSD(T) study,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 12, iss. 6, pp. 1369-1378, 2010.
W. Zierkiewicz, D. Michalska, and P. Hobza, “Adenine ribbon stabilized by Watson-Crick and Hoogsteen hydrogen Bonds:
WFT and DFT study,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 12, iss. 12, pp. 2888-2894, 2010.
C. A. Morgado, P. Jurecka, D. Svozil, P. Hobza, and J. Sponer, “Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked
adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X,
CBS(SCS-D) and force field descriptions,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 12, iss. 14, pp. 3522-3534, 2010.
B. O. Crews, A. Abo-Riziq, K. Pluhackova, P. Thompson, G. Hill, P. Hobza, and M. S. de Vries, “Guanine-aspartic acid interactions probed with IR-UV resonance
spectroscopy,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 12, iss. 14, pp. 3597-3605, 2010.
D. Nachtigallova, H. Lischka, J. J. Szymczak, M. Barbatti, P. Hobza, Z. Gengeliczki, G. Pino, M. P. Callahan, and M. S. de Vries, “The effect of C5 substitution on the photochemistry of uracil,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 12, iss. 19, pp. 4924-4933, 2010.
Z. Gengeliczki, M. P. Callahan, N. Svadlenak, C. I. Pongor, B. Sztaray, L. Meerts, D. Nachtigallova, P. Hobza, M. Barbatti, H. Lischka, and M. S. de Vries, “Effect of substituents on the excited-state dynamics of the modified DNA
bases 2,4-diaminopyrimidine and 2,6-diaminopurine,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 12, iss. 20, pp. 5375-5388, 2010.
M. Pitonak, J. Rezac, and P. Hobza, “Spin-component scaled coupled-clusters singles and doubles optimized
towards calculation of noncovalent interactions,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 12, iss. 33, pp. 9611-9614, 2010.
M. Zgarbova, M. Otyepka, J. Sponer, P. Hobza, and P. Jurecka, “Large-scale compensation of errors in pairwise-additive empirical force
fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT
calculations,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 12, iss. 35, pp. 10476-10493, 2010.
2009
P. Rezacova, J. Pokorna, J. Brynda, M. Kozisek, P. Cigler, M. Lepsik, J. Fanfrlik, J. Rezac, K. G. Saskova, I. Sieglova, J. Plesek, V. Sicha, B. Gruener, H. Oberwinkler, J. Sedlacek, H. Kraeusslich, P. Hobza, V. Kral, and J. Konvalinka, “Design of HIV Protease Inhibitors Based on Inorganic Polyhedral
Metallacarboranes,” JOURNAL OF MEDICINAL CHEMISTRY, vol. 52, iss. 22, pp. 7132-7141, 2009.
H. Valdes, K. Pluhackova, and P. Hobza, “Phenylalanyl-Glycyl-Phenylalanine Tripeptide: A Model System for
Aromatic-Aromatic Side Chain Interactions in Proteins,” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 5, iss. 9, pp. 2248-2256, 2009.
J. Konvalinka, H. Illnerova, P. Hobza, V. Horejsi, A. Holy, P. Jungwirth, V. Paces, P. Martasek, and J. Zlatuska, “Czech bibliometric system fosters mediocre research,” NATURE, vol. 460, iss. 7259, pp. 1079, 2009.
P. Matejicek, J. Zednik, K. Uselova, J. Plestil, J. Fanfrlik, A. Nykanen, J. Ruokolainen, P. Hobza, and K. Prochazka, “Stimuli-Responsive Nanoparticles Based on Interaction of
Metallacarborane with Poly(ethylene oxide),” MACROMOLECULES, vol. 42, iss. 13, pp. 4829-4837, 2009.
J. Rezac, J. Fanfrlik, D. Salahub, and P. Hobza, “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, vol. 5, iss. 7, pp. 1749-1760, 2009.
M. Pitonak, T. Janowski, P. Neogrady, P. Pulay, and P. Hobza, “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, vol. 5, iss. 7, pp. 1761-1766, 2009.
R. Sedlak, P. Hobza, and N. G. Patwari, “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, vol. 113, iss. 24, pp. 6620-6625, 2009.
C. A. Morgado, P. Jurecka, D. Svozil, P. Hobza, and J. Sponer, “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, vol. 5, iss. 6, pp. 1524-1544, 2009.
J. Cerny, J. Vondrasek, and P. Hobza, “Loss of Dispersion Energy Changes the Stability and Folding/Unfolding
Equilibrium of the Trp-Cage Protein,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 113, iss. 16, pp. 5657-5660, 2009.
K. Berka, R. Laskowski, K. E. Riley, P. Hobza, and J. Vondrasek, “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, vol. 5, iss. 4, pp. 982-992, 2009.
J. Sponer, M. Zgarbova, P. Jurecka, K. E. Riley, J. E. Sponer, and P. Hobza, “Reference Quantum Chemical Calculations on RNA Base Pairs Directly
Involving the 2 `-OH Group of Ribose,” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 5, iss. 4, pp. 1166-1179, 2009.
J. Ran and P. Hobza, “On the Nature of Bonding in Lone Pair center dot center dot center dot
pi-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations,” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 5, iss. 4, pp. 1180-1185, 2009.
J. Ran and P. Hobza, “Nature of Bonding in Nine Planar Hydrogen-Bonded Adenine center dot
center dot center dot Thymine Base Pairs,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 113, iss. 9, pp. 2933-2936, 2009.
K. Berka, P. Hobza, and J. Vondrasek, “Analysis of Energy Stabilization inside the Hydrophobic Core of
Rubredoxin,” CHEMPHYSCHEM, vol. 10, iss. 3, pp. 543-548, 2009.
M. Pitonak, P. Neogrady, J. Cerny, S. Grimme, and P. Hobza, “Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate
CCSD(T) Benchmark Data,” CHEMPHYSCHEM, vol. 10, iss. 1, pp. 282-289, 2009.
L. Zendlova, D. Reha, M. Hocek, and P. Hobza, “Theoretical Study of the Stability of the DNA Duplexes Modified by a
Series of Hydrophobic Base Analogues,” CHEMISTRY-A EUROPEAN JOURNAL, vol. 15, iss. 31, pp. 7601-7610, 2009.
K. E. Riley, J. S. Murray, P. Politzer, M. C. Concha, and P. Hobza, “Br center dot center dot center dot O Complexes as Probes of Factors
Affecting Halogen Bonding: Interactions of Bromobenzenes and
Bromopyrimidines with Acetone,” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 5, iss. 1, pp. 155-163, 2009.
T. Zeleny, P. Hobza, and M. Kabelac, “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, vol. 11, iss. 18, pp. 3430-3435, 2009.
M. Kabelac, P. Hobza, and V. Spirko, “The structure and vibrational dynamics of the pyrrole dimmer,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 11, iss. 20, pp. 3885-3891, 2009.
M. Kabelac, P. Hobza, and V. Spirko, “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, vol. 11, iss. 20, pp. 3921-3926, 2009.
S. Maity, R. Sedlak, P. Hobza, and N. G. Patwari, “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 center dot
center dot center dot pi interactions,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 11, iss. 42, pp. 9738-9743, 2009.
2008
W. Zierkiewicz, L. Komorowski, D. Michalska, J. Cerny, and P. Hobza, “The Amino Group in Adenine: MP2 and CCSD(T) Complete Basis Set Limit
Calculations of the Planarization Barrier and DFT/B3LYP Study of the
Anharmonic Frequencies of Adenine,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 112, iss. 51, pp. 16734-16740, 2008.
K. Pluhackova, S. Grimme, and P. Hobza, “On the Importance of Electron Correlation Effects for the Intramolecular
Stacking Geometry of a Bis-Thiophene Derivative,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 112, iss. 48, pp. 12469-12474, 2008.
J. Fanfrlik, J. Brynda, J. Rezac, P. Hobza, and M. Lepsik, “Interpretation of Protein/Ligand Crystal Structure using QM/MM
Calculations: Case of HIV-1 Protease/Metallacarborane Complex,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 112, iss. 47, pp. 15094-15102, 2008.
J. Cerny, M. Kabelac, and P. Hobza, “Double-Helical -> Ladder Structural Transition in the B-DNA is Induced
by a Loss of Dispersion Energy,” JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 130, iss. 47, pp. 16055-16059, 2008.
M. Pitonak, P. Neogrady, J. Rezac, P. Jurecka, M. Urban, and P. Hobza, “Benzene Dimer: High-Level Wave Function and Density Functional Theory
Calculations,” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 4, iss. 11, pp. 1829-1834, 2008.
J. Rezac and P. Hobza, “Benzene Dimer: Dynamic Structure and Thermodynamics Derived from
On-the-Fly ab initio DFT-D Molecular Dynamic Simulations,” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 4, iss. 11, pp. 1835-1840, 2008.
M. Pitonak, K. E. Riley, P. Neogrady, and P. Hobza, “Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded
and stacked structures of the uracil dimer,” CHEMPHYSCHEM, vol. 9, iss. 11, pp. 1636-1644, 2008.
J. S. Murray, M. C. Concha, P. Lane, P. Hobza, and P. Politzer, “Blue shifts vs red shifts in sigma-hole bonding,” JOURNAL OF MOLECULAR MODELING, vol. 14, iss. 8, pp. 699-704, 2008.
L. Bendova-Biedermannova, P. Hobza, and J. Vondrasek, “Identifying stabilizing key residues in proteins using interresidue
interaction energy matrix,” PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, vol. 72, iss. 1, pp. 402-413, 2008.
R. Vacha, L. Cwiklik, J. Rezac, P. Hobza, P. Jungwirth, K. Valsaraj, S. Bahr, and V. Kempter, “Adsorption of aromatic hydrocarbons and ozone at environmental aqueous
surfaces,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 112, iss. 22, pp. 4942-4950, 2008.
W. Wang and P. Hobza, “Theoretical study on the complexes of benzene with isoelectronic
nitrogen-containing heterocycles,” CHEMPHYSCHEM, vol. 9, iss. 7, pp. 1003-1009, 2008.
W. Wang and P. Hobza, “Origin of the X-Hal (Hal = Cl, Br) bond-length change in the
halogen-bonded complexes,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 112, iss. 17, pp. 4114-4119, 2008.
H. Valdes, V. Klusak, M. Pitonak, O. Exner, I. Stary, P. Hobza, and L. Rulisek, “Evaluation of the intramolecular basis set superposition error in the
calculations of larger molecules: [n]Helicenes and Phe-Gly-Phe
tripeptide,” JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 29, iss. 6, pp. 861-870, 2008.
J. Cerny, X. Tong, P. Hobza, and K. Mueller-Dethlefs, “State of the art theoretical study and comparison to experiment for the
phenol center dot center dot center dot argon complex,” JOURNAL OF CHEMICAL PHYSICS, vol. 128, iss. 11, 2008.
K. E. Riley and P. Hobza, “A DFT-D investigation of the mechanisms for activation of the wild-type
and S810L mutated mineralocorticoid receptor by steroid hormones,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 112, iss. 10, pp. 3157-3163, 2008.
D. Nachtigallova, P. Hobza, and V. Spirko, “Assigning the NH stretches of the Guanine tautomers using adiabatic
separation: CCSD(T) benchmark calculations,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 112, iss. 9, pp. 1854-1856, 2008.
K. E. Riley and P. Hobza, “Investigations into the nature of halogen bonding including symmetry
adapted perturbation theory analyses,” JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 4, iss. 2, pp. 232-242, 2008.
H. Valdes, V. Spiwok, J. Rezac, D. Reha, A. G. Abo-Riziq, M. S. de Vries, and P. Hobza, “Potential-energy and free-energy surfaces of glycyl-phenylalanyl-alanine
(GFA) tripeptide: Experiment and theory,” CHEMISTRY-A EUROPEAN JOURNAL, vol. 14, iss. 16, pp. 4886-4898, 2008.
J. Rezac and P. Hobza, “Correlation between the thermodynamic stability of DNA duplexes and the
interaction and solvation energies of DNA building blocks,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 73, iss. 2, pp. 161-174, 2008.
W. Wang and P. Hobza, “APPLICATION OF BERLIN’S THEOREM TO BOND-LENGTH CHANGES IN ISOLATED
MOLECULES AND RED- AND BLUE-SHIFTING H-BONDED CLUSTERS,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 73, iss. 6-7, pp. 862-872, 2008.
J. Rezac, K. Berka, D. Horinek, P. Hobza, and J. Vondrasek, “THE STABILIZATION ENERGY OF THE GLU-LYS SALT BRIDGE IN THE PROTEIN/WATER
ENVIRONMENT: CORRELATED QUANTUM CHEMICAL ab initio, DFT AND EMPIRICAL
POTENTIAL STUDIES,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 73, iss. 6-7, pp. 921-936, 2008.
J. Rezac, P. Jurecka, K. E. Riley, J. Cerny, H. Valdes, K. Pluhackova, K. Berka, T. Rezac, M. Pitonak, J. Vondrasek, and P. Hobza, “QUANTUM CHEMICAL BENCHMARK ENERGY AND GEOMETRY DATABASE FOR MOLECULAR
CLUSTERS AND COMPLEX MOLECULAR SYSTEMS (www.begdb.com): A USERS MANUAL
AND EXAMPLES,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 73, iss. 10, pp. 1261-1270, 2008.
P. Hobza, “Stacking interactions,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 10, iss. 19, pp. 2581-2583, 2008.
J. Sponer, K. E. Riley, and P. Hobza, “Nature and magnitude of aromatic stacking of nucleic acid bases,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 10, iss. 19, pp. 2595-2610, 2008.
H. Valdes, K. Pluhackova, M. Pitonak, J. Rezac, and P. Hobza, “Benchmark database on isolated small peptides containing an aromatic
side chain: comparison between wave function and density functional
theory methods and empirical force field,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 10, iss. 19, pp. 2747-2757, 2008.
J. Cerny, X. Tong, P. Hobza, and K. Mueller-Dethlefs, “Competition between stacking and hydrogen bonding: theoretical study of
the phenol center dot center dot center dot Ar cation and neutral
complex and comparison to experiment,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 10, iss. 19, pp. 2780-2784, 2008.
M. P. Callahan, Z. Gengeliczki, N. Svadlenak, H. Valdes, P. Hobza, and M. S. de Vries, “Non-standard base pairing and stacked structures in methyl xanthine
clusters,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 10, iss. 19, pp. 2819-2826, 2008.
D. Nachtigallova, P. Hobza, and H. Ritze, “Electronic splitting in the excited states of DNA base homodimers and
-trimers: an evaluation of short-range and Coulombic interactions,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 10, iss. 37, pp. 5689-5697, 2008.
L. Biedermannova, K. E. Riley, K. Berka, P. Hobza, and J. Vondrasek, “Another role of proline: stabilization interactions in proteins and
protein complexes concerning proline and tryptophane,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 10, iss. 42, pp. 6350-6359, 2008.
2007
W. Wang, M. Pitonak, and P. Hobza, “C-H stretching vibrational shift of benzene dimer: Consistency of
experiment and calculation,” CHEMPHYSCHEM, vol. 8, iss. 14, pp. 2107-2111, 2007.
K. E. Riley and P. Hobza, “Assessment of the MP2 method, along with several basis sets, for the
computation of interaction energies of biologically relevant hydrogen
bonded and dispersion bound complexes,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 111, iss. 33, pp. 8257-8263, 2007.
L. Bendova, P. Jurecka, P. Hobza, and J. Vondrasek, “Model of peptide bond-aromatic ring interaction: Correlated ab initio
quantum chemical study,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 111, iss. 33, pp. 9975-9979, 2007.
R. Sedlak, P. Jurecka, and P. Hobza, “Density functional theory-symmetry adapted perturbation treatment energy
decomposition of nucleic acid base pairs taken from DNA crystal geometry,” JOURNAL OF CHEMICAL PHYSICS, vol. 127, iss. 7, 2007.
A. Abo-Riziq, B. O. Crews, I. Compagnon, J. Oomens, G. Meijer, G. Von Helden, M. Kabelac, P. Hobza, and M. S. de Vries, “The Mid-IR spectra of 9-ethyl guanine, guanosine, and 2-Deoxyguanosine,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 111, iss. 31, pp. 7529-7536, 2007.
T. Kubar, P. Jurecka, J. Cerny, J. Rezac, M. Otyepka, H. Valdes, and P. Hobza, “Density-functional, density-functional tight-binding, and wave function
calculations on biomolecular systems,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 111, iss. 26, pp. 5642-5647, 2007.
M. Kolar and P. Hobza, “Accurate theoretical determination of the structure of aromatic
complexes is complicated: The phenol dimer and Phenol center dot center
dot center dot Methanol cases,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 111, iss. 26, pp. 5851-5854, 2007.
K. Pluhackova and P. Hobza, “On the nature of the surprisingly small (red) shift in the halothane
…acetone complex,” CHEMPHYSCHEM, vol. 8, iss. 9, pp. 1352-1356, 2007.
E. Muchova, P. Slavicek, A. L. Sobolewski, and P. Hobza, “Glycine in an electronically excited state: Ab initio electronic
structure and dynamical calculations,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 111, iss. 24, pp. 5259-5269, 2007.
E. C. Lee, D. Kim, P. Jurecka, P. Tarakeshwar, P. Hobza, and K. S. Kim, “Understanding of assembly phenomena by aromatic-aromatic interactions:
Benzene dimer and the substituted systems,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 111, iss. 18, pp. 3446-3457, 2007.
M. Vrabel, M. Hocek, L. Havran, M. Fojta, I. Votruba, B. Klepetarova, R. Pohl, L. Rulisek, L. Zendlova, P. Hobza, I. Shih, E. Mabery, and R. Mackman, “Purines bearing phenanthroline or bipyridine ligands and their Ru-II
complexes in position 8 as model compounds for electrochemical DNA
labeling – Synthesis, crystal structure, electrochemistry, quantum
chemical calculations, cytostatic and antiviral activity,” EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, iss. 12, pp. 1752-1769, 2007.
L. Zendlova, P. Hobza, and M. Kabelac, “Stability of nucleic acid base pairs in organic solvents: Molecular
dynamics, molecular dynamics/quenching, and correlated ab initio study,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 111, iss. 10, pp. 2591-2609, 2007.
J. Cerny, P. Jurecka, P. Hobza, and H. Valdes, “Resolution of identity density functional theory augmented with an
empirical dispersion term (RI-DFT-D): A promising tool for studying
isolated small peptides,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 111, iss. 6, pp. 1146-1154, 2007.
P. Jurecka, J. Cerny, P. Hobza, and D. R. Salahub, “Density functional theory augmented with an empirical dispersion term.
Interaction energies and geometries of 80 noncovalent complexes compared
with ab initio quantum mechanics calculations,” JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 28, iss. 2, pp. 555-569, 2007.
J. Rejnek and P. Hobza, “Hydrogen-bonded nucleic acid base pairs containing unusual base
tautomers: Complete basis set calculations at the MP2 and CCSD(T) levels,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 111, iss. 3, pp. 641-645, 2007.
H. Szatylowicz, T. M. Krygowski, and P. Hobza, “How the shape of the NH2 group depends on the substituent effect and
H-bond formation in derivatives of aniline,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 111, iss. 1, pp. 170-175, 2007.
R. L. T. Parreira, S. E. Galembeck, and P. Hobza, “On the origin of red and blue shifts of X-H and C-H stretching
vibrations in formic acid (formate ion) and proton donor complexes,” CHEMPHYSCHEM, vol. 8, iss. 1, pp. 87-92, 2007.
M. S. de Vries and P. Hobza, “Gas-phase spectroscopy of biomolecular building blocks,” ANNUAL REVIEW OF PHYSICAL CHEMISTRY, vol. 58, pp. 585-612, 2007.
M. Kabelac, E. C. Sherer, C. J. Cramer, and P. Hobza, “DNA base trimers: Empirical and quantum chemical ab initio calculations
versus experiment in vacuo,” CHEMISTRY-A EUROPEAN JOURNAL, vol. 13, iss. 7, pp. 2067-2077, 2007.
J. Rezac and P. Hobza, “On the nature of DNA-duplex stability,” CHEMISTRY-A EUROPEAN JOURNAL, vol. 13, iss. 10, pp. 2983-2989, 2007.
J. Vondrasek, T. Kubar, F. E. Jenney Jr., M. W. W. Adams, M. Kozisek, J. Cerny, V. Sklenar, and P. Hobza, “Dispersion interactions govern the strong thermal stability of a protein,” CHEMISTRY-A EUROPEAN JOURNAL, vol. 13, iss. 32, pp. 9022-9027, 2007.
K. Pluhackova, P. Jurecka, and P. Hobza, “Stabilisation energy of C6H6 center dot center dot center dot C6X6 (X =
F, Cl, Br, I, CN) complexes: complete basis set limit calculations at
MP2 and CCSD(T) levels,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 9, iss. 6, pp. 755-760, 2007.
M. Kabelac and P. Hobza, “Hydration and stability of nucleic acid bases and base pairs,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 9, iss. 8, pp. 903-917, 2007.
H. Ritze, P. Hobza, and D. Nachtigallova, “Electronic coupling in the excited electronic state of stacked DNA base
homodimers,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 9, iss. 14, pp. 1672-1675, 2007.
J. Fanfrlik, D. Hnyk, M. Lepsik, and P. Hobza, “Interaction of heteroboranes with biomolecules – Part 2. The effect of
various metal vertices and exo-substitutions,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 9, iss. 17, pp. 2085-2093, 2007.
M. Kabelac, H. Valdes, E. C. Sherer, C. J. Cramer, and P. Hobza, “Benchmark RI-MP2 database of nucleic acid base trimers: performance of
different density functional models for prediction of structures and
binding energies,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 9, iss. 36, pp. 5000-5008, 2007.
J. Cerny and P. Hobza, “Non-covalent interactions in biomacromolecules,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 9, iss. 39, pp. 5291-5303, 2007.
K. E. Riley, J. Vondrasek, and P. Hobza, “Performance of the DFT-D method, paired with the PCM implicit solvation
model, for the computation of interaction energies of solvated complexes
of biological interest,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 9, iss. 41, pp. 5555-5560, 2007.
2006
M. Kabelac and P. Hobza, “Na+, Mg2+, and Zn2+ binding to all tautomers of adenine, cytosine, and
thymine and the eight most stable keto/enol tautomers of guanine: A
correlated ab initio quantum chemical study,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 110, iss. 29, pp. 14515-14523, 2006.
W. Zierkiewicz, D. Michalska, J. Cerny, and P. Hobza, “Cation-pi complexes between alkali metal cation and
para-halogenophenols. Structures, binding energies and thermodynamic
properties: DFT study and CCSD(T) complete basis set limit calculations,” MOLECULAR PHYSICS, vol. 104, iss. 13-14, pp. 2317-2325, 2006.
P. Dobes, M. Otyepka, M. Strnad, and P. Hobza, “Interaction energies for the purine inhibitor roscovitine with
cyclin-dependent kinase 2: Correlated ab initio quantum-chemical, DFT
and empirical calculations,” CHEMISTRY-A EUROPEAN JOURNAL, vol. 12, iss. 16, pp. 4297-4304, 2006.
J. Fanfrlik, M. Lepsik, D. Horinek, Z. Havlas, and P. Hobza, “Interaction of carboranes with biomolecules: Formation of dihydrogen
bonds,” CHEMPHYSCHEM, vol. 7, iss. 5, pp. 1100-1105, 2006.
D. Reha, M. Hocek, and P. Hobza, “Exceptional thermodynamic stability of DNA duplexes modified by nonpolar
base analogues is due to increased stacking interactions and favorable
solvation: Correlated ab initio calculations and molecular dynamics
simulations,” CHEMISTRY-A EUROPEAN JOURNAL, vol. 12, iss. 13, pp. 3587-3595, 2006.
H. Valdes, D. Reha, and P. Hobza, “Structure of isolated tryptophyl-glycine dipeptide and
tryptophyl-glycyl-glycine tripeptide: Ab initio SCC-DFTB-D molecular
dynamics simulations and high-level correlated ab initio quantum
chemical calculations,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 110, iss. 12, pp. 6385-6396, 2006.
J. Sponer, P. Jurecka, I. Marchan, F. Luque, M. Orozco, and P. Hobza, “Nature of base stacking: Reference quantum-chemical stacking energies in
ten unique B-DNA base-pair steps,” CHEMISTRY-A EUROPEAN JOURNAL, vol. 12, iss. 10, pp. 2854-2865, 2006.
V. Spirko and P. Hobza, “Theoretical investigations into the blue-shifting hydrogen bond in
benzene complexes,” CHEMPHYSCHEM, vol. 7, iss. 3, pp. 640-643, 2006.
M. Otyepka, P. Sklenovsky, D. Horinek, T. Kubar, and P. Hobza, “How the stabilization of INK4 tumor suppressor 3D structure evaluated by
quantum chemical and molecular mechanics calculations corresponds well
with experimental results: Interplay of association enthalpy, entropy,
and solvation effects,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 110, iss. 9, pp. 4423-4429, 2006.
L. Zendlova, P. Hobza, and M. Kabelac, “Potential energy surfaces of the microhydrated guanine(…)cytosine base
pair and its methylated analogue,” CHEMPHYSCHEM, vol. 7, iss. 2, pp. 439-447, 2006.
T. Kubar, M. Hanus, F. Ryjacek, and P. Hobza, “Binding of cationic and neutral phenanthridine Intercalators to a DNA
oligomer is controlled by dispersion energy: Quantum chemical
calculations and molecular mechanics simulations,” CHEMISTRY-A EUROPEAN JOURNAL, vol. 12, iss. 1, pp. 280-290, 2006.
P. Hobza, R. Zahradnik, and K. Muller-Dethlefs, “The world of non-covalent interactions: 2006,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 71, iss. 4, pp. 443-531, 2006.
P. Jurecka, J. Sponer, J. Cerny, and P. Hobza, “Benchmark database of accurate (MP2 and CCSD(T) complete basis set
limit) interaction energies of small model complexes, DNA base pairs,
and amino acid pairs,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 8, iss. 17, pp. 1985-1993, 2006.
J. Cerny, V. Spirko, M. Mons, P. Hobza, and D. Nachtigallova, “Theoretical study of the ground and excited states of 7-methyl guanine
and 9-methyl guanine: comparison with experiment,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 8, iss. 26, pp. 3059-3065, 2006.
E. Muchova, V. Spirko, P. Hobza, and D. Nachtigallova, “Theoretical study of photoacidity of HCN: the effect of complexation
with water,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 8, iss. 42, pp. 4866-4873, 2006.
2005
D. Reha, H. Valdes, J. Vondrasek, P. Hobza, A. Abu-Riziq, B. Crews, and M. de Vries, “Structure and IR spectrum of phenylalanyl-glycyl-glycine tripetide in
the gas-phase: IR/UV experiments, ab initio quantum chemical
calculations, and molecular dynamic Simulations,” CHEMISTRY-A EUROPEAN JOURNAL, vol. 11, iss. 23, pp. 6803-6817, 2005.
A. Perez, J. Sponer, P. Jurecka, P. Hobza, F. Luque, and M. Orozco, “Are the hydrogen bonds of RNA (A center dot U) stronger than those of
DNA (A center dot T)? A quantum mechanics study,” CHEMISTRY-A EUROPEAN JOURNAL, vol. 11, iss. 17, pp. 5062-5066, 2005.
B. Brauer, R. Gerber, M. Kabelac, P. Hobza, J. Bakker, A. Riziq, and M. de Vries, “Vibrational spectroscopy of the G center dot center dot center dot C
base pair: Experiment, harmonic and anharmonic calculations, and the
nature of the anharmonic couplings,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 109, iss. 31, pp. 6974-6984, 2005.
E. Mrazkova, P. Hobza, M. Bohl, D. Gauger, and W. Pohle, “Hydration-induced changes of structure and vibrational frequencies of
methylphosphocholine studied as a model of biomembrane lipids,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 109, iss. 31, pp. 15126-15134, 2005.
M. Kabelac, L. Zendlova, D. Reha, and P. Hobza, “Potential energy surfaces of an adenine-thymine base pair and its
methylated analogue in the presence of one and two water molecules:
Molecular mechanics and correlated ab initio study,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 109, iss. 24, pp. 12206-12213, 2005.
J. Vondrasek, L. Bendova, V. Klusak, and P. Hobza, “Unexpectedly strong energy stabilization inside the hydrophobic core of
small protein rubredoxin mediated by aromatic residues: Correlated ab
initio quantum chemical calculations (vol 127, pg 2615, 2005),” JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 127, iss. 22, pp. 8232, 2005.
I. Daabkowska, P. Jurecka, and P. Hobza, “On geometries of stacked and H-bonded nucleic acid base pairs determined
at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis
set limit level,” JOURNAL OF CHEMICAL PHYSICS, vol. 122, iss. 20, 2005.
W. Zierkiewicz, P. Jurecka, and P. Hobza, “On differences between hydrogen bonding and improper blue-shifting
hydrogen bonding,” CHEMPHYSCHEM, vol. 6, iss. 4, pp. 609-617, 2005.
J. Vondrasek, L. Bendova, V. Klusak, and P. Hobza, “Unexpectedly strong energy stabilization inside the hydrophobic core of
small protein rubredoxin mediated by aromatic residues: Correlated ab
initio quantum chemical calculations,” JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 127, iss. 8, pp. 2615-2619, 2005.
I. Dabkowska, H. Gonzalez, P. Jurecka, and P. Hobza, “Stabilization energies of the hydrogen-bonded and stacked structures of
nucleic acid base pairs in the crystal geometries of CG, AT, and AC DNA
steps and in the NMR geometry of the 5 `-d(GCGAAGC)-3 ` hairpin:
Complete basis set calculations at the MP2 and CCSD(T) levels,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 109, iss. 6, pp. 1131-1136, 2005.
M. Hanus, M. Kabelac, D. Nachtigallova, and P. Hobza, “Mutagenic properties of 5-halogenuracils: Correlated quantum chemical ab
initio study,” BIOCHEMISTRY, vol. 44, iss. 5, pp. 1701-1707, 2005.
A. Abo-Riziq, L. Grace, E. Nir, M. Kabelac, P. Hobza, and M. de Vries, “Photochemical selectivity in guanine-cytosine base-pair structures,” PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF
AMERICA, vol. 102, iss. 1, pp. 20-23, 2005.
J. Fanfrlik, J. Rejnek, M. Hanus, and P. Hobza, “Hydration Gibbs energies of nucleic acid bases determined by Gibbs
energy perturbation, continuous and hybrid approaches,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 70, iss. 11, pp. 1756-1768, 2005.
J. Cerny and P. Hobza, “The X3LYP extended density functional accurately describes H-bonding but
fails completely for stacking,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 7, iss. 8, pp. 1624-1626, 2005.
J. Rejnek, M. Hanus, M. Labelac, F. Ryjacek, and P. Hobza, “Correlated ab initio study of nucleic acid bases and their tautomers in
the gas phase, in a microhydrated environment and in aqueous solution.
Part 4. Uracil and thymine,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 7, iss. 9, pp. 2006-2017, 2005.
B. Crews, A. Abo-Riziq, L. Grace, M. Callahan, M. Kabelac, P. Hobza, and M. de Vries, “IR-UV double resonance spectroscopy of guanine-H2O clusters,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 7, iss. 16, pp. 3015-3020, 2005.
2004
J. Langmaier, Z. Samec, E. Samcova, P. Hobza, and D. Reha, “Origin of difference between one-electron redox potentials of guanosine
and guanine: Electrochemical and quantum chemical study,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 108, iss. 40, pp. 15896-15899, 2004.
J. Sponer, P. Jurecka, and P. Hobza, “Accurate interaction energies of hydrogen-bonded nucleic acid base pairs,” JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 126, iss. 32, pp. 10142-10151, 2004.
F. Madeja, M. Havenith, K. Nauta, R. Miller, J. Chocholousova, and P. Hobza, “Polar isomer of formic acid dimers formed in helium nanodroplets,” JOURNAL OF CHEMICAL PHYSICS, vol. 120, iss. 22, pp. 10554-10560, 2004.
J. Pittner and P. Hobza, “CCSDT and CCSD(T) calculations on model H-bonded and stacked complexes,” CHEMICAL PHYSICS LETTERS, vol. 390, iss. 4-6, pp. 496-499, 2004.
J. Sponer, V. Sychrovsky, P. Hobza, and J. Sponer, “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, vol. 6, iss. 10, pp. 2772-2780, 2004.
M. Kabelac, C. Plutzer, K. Kleinermanns, and P. Hobza, “Isomer selective IR experiments and correlated ab initio quantum
chemical calculations support planar H-bonded structure of the 7-methyl
adenine center dot center dot center dot adenine and stacked structure
of the 9-methyl adenine center dot center dot center dot adenine base
pairs,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 6, iss. 10, pp. 2781-2785, 2004.
J. Bakker, I. Compagnon, G. Meijer, G. von Helden, M. Kabelac, P. Hobza, and M. de Vries, “The mid-IR absorption spectrum of gas-phase clusters of the nucleobases
guanine and cytosine,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 6, iss. 10, pp. 2810-2815, 2004.
W. Pohle, D. Gauger, M. Bohl, E. Mrazkova, and P. Hobza, “Lipid hydration: Headgroup CH moieties are involved in water binding,” BIOPOLYMERS, vol. 74, iss. 1-2, pp. 27-31, 2004.
P. Jurecka, J. Sponer, and P. Hobza, “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, vol. 108, iss. 17, pp. 5466-5471, 2004.
M. Hocek, P. Stepnicka, J. Ludvik, I. Cisarova, I. Votruba, D. Reha, and P. Hobza, “Ferrocene-modified purines as potential electrochemical markers:
Synthesis, crystal structures, electrochemistry and cytostatic activity
of (ferrocenylethynyl)- and (ferrocenylethyl)purines,” CHEMISTRY-A EUROPEAN JOURNAL, vol. 10, iss. 8, pp. 2058-2066, 2004.
W. Zierkiewicz, D. Michalska, and P. Hobza, “The barrier to internal rotation and electronic effects in
para-halogenophenols: theoretical study,” CHEMICAL PHYSICS LETTERS, vol. 386, iss. 1-3, pp. 95-100, 2004.
M. Hanus, M. Kabelac, J. Rejnek, F. Ryjacek, and P. Hobza, “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, vol. 108, iss. 6, pp. 2087-2097, 2004.
V. Sychrovsky, J. Sponer, and P. Hobza, “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, vol. 126, iss. 2, pp. 663-672, 2004.
J. Chocholousova, V. Spirko, and P. Hobza, “First local minimum of the formic acid dimer exhibits simultaneously
red-shifted O-H center dot center dot center dot O and improper
blue-shifted C-H center dot center dot center dot O hydrogen bonds,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 6, iss. 1, pp. 37-41, 2004.
W. Zierkiewicz and P. Hobza, “The dihydrogen bond in X3C-H center dot center dot center dot H-M
complexes (X = F, Cl, Br; M = Li, Na, K). A correlated quantum chemical
ab initio and density functional theory study,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 6, iss. 23, pp. 5288-5296, 2004.
2003
P. Jurecka and P. Hobza, “True stabilization energies for the optimal planar hydrogen-bonded and
stacked structures of guanine center dot center dot center dot cytosine,
adenine center dot center dot center dot thymine, and their 9-and
1-methyl derivatives: Complete basis set calculations at the MP2 and
CCSD(T) levels and comparison with experiment,” JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 125, iss. 50, pp. 15608-15613, 2003.
F. Ryjacek, T. Kubar, and P. Hobza, “New parameterization of the Cornell et al. empirical force field
covering amino group nonplanarity in nucleic acid bases,” JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 24, iss. 15, pp. 1891-1901, 2003.
P. Slavicek, R. Kalus, P. Paska, I. Odvarkova, P. Hobza, and A. Malijevsky, “State-of-the-art correlated ab initio potential energy curves for heavy
rare gas dimers: Ar-2, Kr-2, and Xe-2,” JOURNAL OF CHEMICAL PHYSICS, vol. 119, iss. 4, pp. 2102-2119, 2003.
M. Hanus, F. Ryjacek, M. Kabelac, T. Kubar, T. Bogdan, S. Trygubenko, and P. Hobza, “Correlated ab initio study of nucleic acid bases and their tautomers in
the gas phase, in a microhydrated environment and in aqueous solution.
Guanine: Surprising stabilization of rare tautomers in aqueous solution,” JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 125, iss. 25, pp. 7678-7688, 2003.
P. Wojciechowski, W. Zierkiewicz, D. Michalska, and P. Hobza, “Electronic structures, vibrational spectra, and revised assignment of
aniline and its radical cation: Theoretical study,” JOURNAL OF CHEMICAL PHYSICS, vol. 118, iss. 24, pp. 10900-10911, 2003.
J. Braun, H. Neusser, and P. Hobza, “N-H center dot center dot center dot pi interactions in indole center
dot center dot center dot benzene-h(6),d(6) and indole center dot center
dot center dot benzene-h(6),d(6) radical cation complexes. Mass analyzed
threshold ionization experiments and correlated ab initio quantum
chemical calculations,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 107, iss. 19, pp. 3918-3924, 2003.
D. Reha, M. Kabelac, F. Ryjacek, J. Sponer, J. Sponer, M. Elstner, S. Suhai, and P. Hobza, “Intercalators. 1. Nature of stacking interactions between intercalators
(Ethidium, Daunomycin, Ellipticine, and 4 `,6
`-diaminide-2-phenylindole) and DNA base pairs. Ab initio quantum
chemical, density functional theory, and empirical potential study (vol
124, pg 3366, 2002),” JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 125, iss. 18, pp. 5581, 2003.
J. Chocholousova, J. Vacek, and P. Hobza, “Acetic acid dimer in the gas phase, nonpolar solvent, microhydrated
environment, and dilute and concentrated acetic acid: Ab initio quantum
chemical and molecular dynamics simulations,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 107, iss. 17, pp. 3086-3092, 2003.
E. Mrazkova and P. Hobza, “Hydration of sulfo and methyl groups in dimethyl sulfoxide is
accompanied by the formation of red-shifted hydrogen bonds and improper
blue-shifted hydrogen bonds: An ab initio quantum chemical study,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 107, iss. 7, pp. 1032-1039, 2003.
N. Spackova, T. Cheatham, F. Ryjacek, F. Lankas, L. van Meervelt, P. Hobza, and J. Sponer, “Molecular dynamics simulations and thermodynamics analysis of DNA-drug
complexes. Minor groove binding between 4 `,6-diamidino-2-phenylindole
and DNA duplexes in solution,” JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 125, iss. 7, pp. 1759-1769, 2003.
J. Sponer and P. Hobza, “Molecular interactions of nucleic acid bases. A review of
quantum-chemical studies,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 68, iss. 12, pp. 2231-2282, 2003.
V. Sychrovsky, B. Schneider, P. Hobza, L. Zidek, and V. Sklenar, “The effect of water on NMR spin-spin couplings in DNA: Improvement of
calculated values by application of two solvent models,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 5, iss. 4, pp. 734-739, 2003.
P. Hobza and V. Spirko, “Why is the N-1-H stretch vibration frequency of guanine shifted upon
dimerization to the red and the amino N-H stretch vibration frequency to
the blue?,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 5, iss. 6, pp. 1290-1294, 2003.
2002
P. Hobza and Z. Havlas, “Improper, blue-shifting hydrogen bond,” THEORETICAL CHEMISTRY ACCOUNTS, vol. 108, iss. 6, pp. 325-334, 2002.
J. Chocholousova, J. Vacek, F. Huisken, O. Werhahn, and P. Hobza, “Stacked structure of the glycine dimer is more stable than the cyclic
planar geometry with two O-H center dot center dot center dot O hydrogen
bonds: Concerted action of empirical, high-level nonempirical ab initio,
and experimental studies,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 106, iss. 47, pp. 11540-11549, 2002.
P. Hobza, “N-H center dot center dot center dot F improper blue-shifting H-bond,” INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 90, iss. 3, pp. 1071-1074, 2002.
P. Jurecka and P. Hobza, “On the convergence of the (Delta E-CCSD(T)-Delta E-MP2) term for
complexes with multiple H-bonds,” CHEMICAL PHYSICS LETTERS, vol. 365, iss. 1-2, pp. 89-94, 2002.
V. Sychrovsky, J. Vacek, P. Hobza, L. Zidek, V. Sklenar, and D. Cremer, “Exploring the structure of a DNA hairpin with the help of NMR spin-spin
coupling constants: An experimental and quantum chemical investigation,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 106, iss. 39, pp. 10242-10250, 2002.
P. Hobza and J. Sponer, “Toward true DNA base-stacking energies: MP2, CCSD(T), and complete basis
set calculations,” JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 124, iss. 39, pp. 11802-11808, 2002.
P. Hobza, C. Riehn, A. Weichert, and B. Brutschy, “Structure and binding energy of the phenol dimer: correlated ab initio
calculations compared with results from rotational coherence
spectroscopy,” CHEMICAL PHYSICS, vol. 283, iss. 1-2, SI, pp. 331-339, 2002.
M. Stiborova, V. Simanek, E. Frei, P. Hobza, and J. Ulrichova, “DNA adduct formation from quaternary benzo[c]phenanthridine alkaloids
sanguinarine and chelerythrine as revealed by the P-32-postlabeling
technique,” CHEMICO-BIOLOGICAL INTERACTIONS, vol. 140, iss. 3, pp. 231-242, 2002.
D. Reha, M. Kabelac, F. Ryjacek, J. Sponer, J. Sponer, M. Elstner, S. Suhai, and P. Hobza, “Intercalators. 1. Nature of stacking interactions between intercalators
(ethidium, daunomycin, ellipticine, and 4 `,6-diaminide-2-phenylindole)
and DNA base pairs. Ab initio quantum chemical, density functional
theory, and empirical potential study,” JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 124, iss. 13, pp. 3366-3376, 2002.
J. Chocholousova, J. Vacek, and P. Hobza, “Potential energy and free energy surfaces of the formic acid dimer:
Correlated ab initio calculations and molecular dynamics simulations,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 4, iss. 11, pp. 2119-2122, 2002.
S. Trygubenko, T. Bogdan, M. Rueda, M. Orozco, F. Luque, J. Sponer, P. Slavicek, and P. Hobza, “Correlated ab initio study of nucleic acid bases and their tautomers in
the gas phase, in a microhydrated environment and in aqueous solution -
Part 1. Cytosine,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 4, iss. 17, pp. 4192-4203, 2002.
2001
B. van der Veken, W. Herrebout, R. Szostak, D. Shchepkin, Z. Havlas, and P. Hobza, “The nature of improper, blue-shifting hydrogen bonding verified
experimentally,” JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 123, iss. 49, pp. 12290-12293, 2001.
J. Sponer, J. Leszczynski, and P. Hobza, “Hydrogen bonding, stacking and cation binding of DNA bases,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol. 573, pp. 43-53, 2001.
J. Munoz, J. Sponer, P. Hobza, M. Orozco, and F. Luque, “Interactions of hydrated Mg2+ cation with bases, base pairs, and
nucleotides. Electron topology, natural bond orbital, electrostatic, and
vibrational study,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 105, iss. 25, pp. 6051-6060, 2001.
B. Reimann, K. Buchhold, S. Vaupel, B. Brutschy, Z. Havlas, V. Spirko, and P. Hobza, “Improper, blue-shifting hydrogen bond between fluorobenzene and
fluorobenzene,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 105, iss. 23, pp. 5560-5566, 2001.
M. Elstner, P. Hobza, T. Frauenheim, S. Suhai, and E. Kaxiras, “Hydrogen bonding and stacking interactions of nucleic acid base pairs: A
density-functional-theory based treatment,” JOURNAL OF CHEMICAL PHYSICS, vol. 114, iss. 12, pp. 5149-5155, 2001.
J. Sponer, J. Leszczynski, and P. Hobza, “Electronic properties, hydrogen bonding, stacking, and cation binding of
DNA and RNA bases,” BIOPOLYMERS, vol. 61, iss. 1, pp. 3-31, 2001.
P. Hobza, “The H-index unambiguously discriminates between hydrogen bonding and
improper blue-shifting hydrogen bonding,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 3, iss. 13, pp. 2555-2556, 2001.
2000
B. Brutschy and P. Hobza, “van der Waals molecules III: Introduction,” CHEMICAL REVIEWS, vol. 100, iss. 11, pp. 3861-3862, 2000.
P. Hobza and Z. Havlas, “Blue-shifting hydrogen bonds,” CHEMICAL REVIEWS, vol. 100, iss. 11, pp. 4253-4264, 2000.
J. Sponer, M. Sabat, L. Gorb, J. Leszczynski, B. Lippert, and P. Hobza, “The effect of metal binding to the N7 site of purine nucleotides on
their structure, energy, and involvement in base pairing,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 104, iss. 31, pp. 7535-7544, 2000.
P. Hobza, J. Sponer, E. Cubero, M. Orozco, and F. Luque, “C-H center dot center dot center dot O contacts in the adenine center
dot center dot center dot uracil Watson-Crick and uracil center dot
center dot center dot uracil nucleic acid base pairs: Nonempirical ab
initio study with inclusion of electron correlation effects,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 104, iss. 26, pp. 6286-6292, 2000.
F. Lankas, J. Sponer, P. Hobza, and J. Langowski, “Sequence-dependent elastic properties of DNA,” JOURNAL OF MOLECULAR BIOLOGY, vol. 299, iss. 3, pp. 695-709, 2000.
J. Sponer and P. Hobza, “Interaction energies of hydrogen-bonded formamide dimer, formamidine
dimer, and selected DNA base pairs obtained with large basis sets of
atomic orbitals,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 104, iss. 19, pp. 4592-4597, 2000.
M. Kratochvil, J. Sponer, and P. Hobza, “Global minimum of the adenine center dot center dot center dot thymine
base pair corresponds neither to Watson-Crick nor to Hoogsteen
structures. Molecular dynamic/quenching/AMBER and ab initio beyond
Hartree-Fock studies,” JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 122, iss. 14, pp. 3495-3499, 2000.
K. Muller-Dethlefs and P. Hobza, “Noncovalent interactions: A challenge for experiment and theory,” CHEMICAL REVIEWS, vol. 100, iss. 1, pp. 143-167, 2000.
M. Kratochvil, O. Engkvist, J. Vacek, P. Jungwirth, and P. Hobza, “Methylated uracil dimers: potential energy and free energy surfaces,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 2, iss. 10, pp. 2419-2424, 2000.
M. Kabelac, F. Ryjacek, and P. Hobza, “Already two water molecules change planar H-bonded structures of the
adenine center dot center dot center dot thymine base pair to the
stacked ones: a molecular dynamics simulations study,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 2, iss. 21, pp. 4906-4909, 2000.
1999
F. Ryjacek, M. Kratochvil, and P. Hobza, “Adenine… 2,4-difluorotoluene (modified base) pair: potential and
free-energy surfaces – Non-empirical and empirical potential studies,” CHEMICAL PHYSICS LETTERS, vol. 313, iss. 1-2, pp. 393-398, 1999.
P. Hobza and J. Sponer, “Structure, energetics, and dynamics of the nucleic acid base pairs:
Nonempirical ab initio calculations,” CHEMICAL REVIEWS, vol. 99, iss. 11, pp. 3247-3276, 1999.
J. Sponer, M. Sabat, J. Burda, J. Leszczynski, P. Hobza, and B. Lippert, “Metal ions in non-complementary DNA base pairs: an ab initio study of
Cu(I), Ag(I), and Au(I) complexes with the cytosine-adenine base pair,” JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, vol. 4, iss. 5, pp. 537-545, 1999.
E. Cubero, M. Orozco, P. Hobza, and F. Luque, “Hydrogen bond versus anti-hydrogen bond: A comparative analysis based on
the electron density topology,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 103, iss. 32, pp. 6394-6401, 1999.
P. Hobza, O. Bludsky, and S. Suhai, “Reliable theoretical treatment of molecular clusters:
Counterpoise-corrected potential energy surface and anharmonic
vibrational frequencies of the water dimer,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 1, iss. 13, pp. 3073-3078, 1999.
P. Hobza and Z. Havlas, “The fluoroform center dot center dot center dot ethylene oxide complex
exhibits a C-H center dot center dot center dot O anti-hydrogen bond,” CHEMICAL PHYSICS LETTERS, vol. 303, iss. 3-4, pp. 447-452, 1999.
J. Sponer, M. Sabat, J. Burda, J. Leszczynski, and P. Hobza, “Interaction of the adenine-thymine Watson-Crick and adenine-adenine
reverse-Hoogsteen DNA base pairs with hydrated group IIa (Mg2+, Ca2+,
Sr2+, Ba2+) and IIb (Zn2+, Cd2+, Hg2+) metal cations: Absence of the
base pair stabilization by metal-induced polarization effects,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 103, iss. 13, pp. 2528-2534, 1999.
O. Engkvist, P. Hobza, H. Selzle, and E. Schlag, “Benzene trimer and benzene tetramer: Structures and properties
determined by the nonempirical model (NEMO) potential calibrated from
the CCSD(T) benzene dimer energies,” JOURNAL OF CHEMICAL PHYSICS, vol. 110, iss. 12, pp. 5758-5762, 1999.
O. Shishkin, J. Sponer, and P. Hobza, “Intramolecular flexibility of DNA bases in adenine-thymine and
guanine-cytosine Watson-Crick base pairs,” JOURNAL OF MOLECULAR STRUCTURE, vol. 477, iss. 1-3, pp. 15-21, 1999.
P. Hobza, V. Spirko, Z. Havlas, K. Buchhold, B. Reimann, H. Barth, and B. Brutschy, “Anti-hydrogen bond between chloroform and fluorobenzene,” CHEMICAL PHYSICS LETTERS, vol. 299, iss. 2, pp. 180-186, 1999.
1998
D. Chapman, F. Hompf, K. Muller-Dethlefs, E. Waterstradt, P. Hobza, and V. Spirko, “Structure and dynamics of the phenol-water-argon cation radical,” CHEMICAL PHYSICS, vol. 239, iss. 1-3, pp. 417-428, 1998.
J. Vacek, P. Hobza, and J. Jortner, “Nuclear dynamics of benzene(center dot center dot center dot)(Ar)(n)
clusters,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 102, iss. 43, pp. 8268-8278, 1998.
P. Hobza and Z. Havlas, “Counterpoise-corrected potential energy surfaces of simple H-bonded
systems,” THEORETICAL CHEMISTRY ACCOUNTS, vol. 99, iss. 6, pp. 372-377, 1998.
P. Hobza and Z. Havlas, “Counterpoise-corrected potential energy surfaces of simple
hydrogen-bonded systems,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 63, iss. 9, pp. 1343-1354, 1998.
M. Kratochvil, O. Engkvist, J. Sponer, P. Jungwirth, and P. Hobza, “Uracil dimer: Potential energy and free energy surfaces. Ab initio
beyond Hartree-Fock and empirical potential studies,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 102, iss. 35, pp. 6921-6926, 1998.
J. Sponer, J. Burda, M. Sabat, J. Leszczynski, and P. Hobza, “Interaction between the guanine-cytosine Watson-Crick DNA base pair and
hydrated group IIa (Mg2+, Ca2+, Sr2+, Ba2+) and group IIb (Zn2+, Cd2+,
Hg2+) metal cations,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 102, iss. 29, pp. 5951-5957, 1998.
P. Hobza and J. Sponer, “Significant structural deformation of nucleic acid bases in stacked base
pairs: an ab initio study beyond Hartree-Fock,” CHEMICAL PHYSICS LETTERS, vol. 288, iss. 1, pp. 7-14, 1998.
J. Burda, P. Hobza, and R. Zahradnik, “(HX)(2) species (X = F through At) in the groups of the periodic system:
MP2 and CCSD(T) ab initio quantum chemical calculations,” CHEMICAL PHYSICS LETTERS, vol. 288, iss. 1, pp. 20-24, 1998.
P. Hobza, V. Spirko, H. Selzle, and E. Schlag, “Anti-hydrogen bond in the benzene dimer and other carbon proton donor
complexes,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 102, iss. 15, pp. 2501-2504, 1998.
1997
J. Sponer, J. Leszczynski, and P. Hobza, “Thioguanine and thiouracil: Hydrogen-bonding and stacking properties,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 101, iss. 49, pp. 9489-9495, 1997.
J. Burda, J. Sponer, J. Leszczynski, and P. Hobza, “Interaction of DNA base pairs with various metal cations (Mg2+, Ca2+,
Sr2+, Ba2+, Cu+, Ag+, Au+, Zn2+, Cd2+, and Hg2+): Nonempirical ab initio
calculations on structures, energies, and nonadditivity of the
interaction,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 101, iss. 46, pp. 9670-9677, 1997.
P. Hobza, J. Sponer, and J. Leszczynski, “Electron-correlated calculations of electric properties of nucleic acid
bases – Comment,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 101, iss. 40, pp. 8038-8039, 1997.
J. Sponer and P. Hobza, “MP2 and CCSD(T) study on hydrogen bonding, aromatic stacking and
nonaromatic stacking,” CHEMICAL PHYSICS LETTERS, vol. 267, iss. 3-4, pp. 263-270, 1997.
J. Burda, P. Hobza, and R. Zahradnik, “Properties and reactivity in groups of the periodic system: Ion-molecule
reactions HX+HX(center dot+) (X=F, Cl, Br, I, At),” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 101, iss. 6, pp. 1134-1139, 1997.
1996
B. Schneider, M. Kabelac, and P. Hobza, “Geometry of the phosphate group and its interactions with metal cations
in crystals and ab initio calculations,” JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 118, iss. 48, pp. 12207-12217, 1996.
P. Hobza, H. Selzle, and E. Schlag, “Potential energy surface for the benzene dimer. Results of ab initio
CCSD(T) calculations show two nearly isoenergetic structures: T-shaped
and parallel-displaced,” JOURNAL OF PHYSICAL CHEMISTRY, vol. 100, iss. 48, pp. 18790-18794, 1996.
P. Hobza and J. Sponer, “Thermodynamic characteristics for the formation of H-bonded DNA base
pairs,” CHEMICAL PHYSICS LETTERS, vol. 261, iss. 3, pp. 379-384, 1996.
J. Burda, R. Zahradnik, P. Hobza, and M. Urban, “Dimers of rare gas atoms: CCSD(T), CCSDT and FCI calculations on the
(He)(2) dimer, CCSD(T) and CCSDT calculations on the (Ne)(2) dimer, and
CCSD(T) all-electron and pseudopotential calculations on the dimers from
(Ne)(2) through (Xe)(2),” MOLECULAR PHYSICS, vol. 89, iss. 2, pp. 425-432, 1996.
P. Hobza, F. Hubalek, M. Kabelac, P. Mejzlik, J. Sponer, and J. Vondrasek, “Ability of empirical potentials (AMBER, CHARMM, CVFF, OPLS, Poltev) and
semi-empirical quantum chemical methods (AM1, MNDO/M, PM3) to describe
H-bonding in DNA base pairs; Comparison with ab initio results,” CHEMICAL PHYSICS LETTERS, vol. 257, iss. 1-2, pp. 31-35, 1996.
J. Burda, J. Sponer, and P. Hobza, “Ab Initio study of the interaction of guanine and adenine with various
mono- and bivalent metal cations (Li+, Na+, K+, Rb+, Cs+; Cu+, Ag+, Au+;
Mg2+, Ca2+, Sr2+, Ba2+; Zn2+, Cd2+, and Hg2+),” JOURNAL OF PHYSICAL CHEMISTRY, vol. 100, iss. 17, pp. 7250-7255, 1996.
J. Sponer and P. Hobza, “Nonempirical ab initio calculations on DNA base pairs,” CHEMICAL PHYSICS, vol. 204, iss. 2-3, pp. 365-372, 1996.
J. Sponer, J. Leszczynski, and P. Hobza, “Nature of nucleic acid-base stacking: Nonempirical ab initio and
empirical potential characterization of 10 stacked base dimers.
Comparison of stacked and H-bonded base pairs,” JOURNAL OF PHYSICAL CHEMISTRY, vol. 100, iss. 13, pp. 5590-5596, 1996.
P. Hobza, O. Bludsky, H. Selzle, and E. Schlag, “Ab initio calculations on the structure, vibrational frequencies, and
valence excitation energies of the benzene center dot center dot center
dot Ar and benzene center dot center dot center dot Ar-2 cluster,” CHEMICAL PHYSICS LETTERS, vol. 250, iss. 3-4, pp. 402-408, 1996.
J. Sponer, J. Leszczynski, and P. Hobza, “Structures and energies of hydrogen-bonded DNA base pairs. A
nonempirical study with inclusion of electron correlation,” JOURNAL OF PHYSICAL CHEMISTRY, vol. 100, iss. 5, pp. 1965-1974, 1996.
1995
J. VACEK and P. HOBZA, “GAS-PHASE SOLVATION OF BENZENE BY 2-8 ARGON ATOMS – A MOLECULAR-DYNAMICS
STUDY WITH AB-INITIO INTERMOLECULAR POTENTIAL,” JOURNAL OF PHYSICAL CHEMISTRY, vol. 99, iss. 47, pp. 17088-17092, 1995.
P. HOBZA, J. SPONER, and T. RESCHEL, “DENSITY-FUNCTIONAL THEORY AND MOLECULAR CLUSTERS,” JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 16, iss. 11, pp. 1315-1325, 1995.
P. HOBZA, J. SPONER, and M. POLASEK, “H-BONDED AND STACKED DNA-BASE PAIRS – CYTOSINE DIMER – AN AB-INITIO
2ND-ORDER MOLLER-PLESSET STUDY,” JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 117, iss. 2, pp. 792-798, 1995.
1994
P. HOBZA, H. SELZLE, and E. SCHLAG, “STRUCTURE AND PROPERTIES OF BENZENE-CONTAINING MOLECULAR CLUSTERS -
NONEMPIRICAL AB-INITIO CALCULATIONS AND EXPERIMENTS,” CHEMICAL REVIEWS, vol. 94, iss. 7, pp. 1767-1785, 1994.
J. VACEK and P. HOBZA, “A MOLECULAR-DYNAMICS STUDY OF THE BENZENE…AR(N) (N=3-5) COMPLEX USING
THE AB-INITIO INTERMOLECULAR POTENTIAL,” JOURNAL OF PHYSICAL CHEMISTRY, vol. 98, iss. 43, pp. 11034-11039, 1994.
P. HOBZA, R. BURCL, V. SPIRKO, O. DOPFER, K. MULLERDETHLEFS, and E. SCHLAG, “AB-INITIO STUDY OF THE PHENOL-WATER CATION-RADICAL,” JOURNAL OF CHEMICAL PHYSICS, vol. 101, iss. 2, pp. 990-997, 1994.
P. HOBZA, R. ZAHRADNIK, B. HESS, and J. RADZISZEWSKI, “AB-INITIO CALCULATIONS ON THE O-BENZYNE AR AND O-BENZYNE CO COMPLEXES,” THEORETICA CHIMICA ACTA, vol. 88, iss. 3, pp. 233-241, 1994.
V. HROUDA, J. FLORIAN, M. POLASEK, and P. HOBZA, “DOUBLE PROTON-TRANSFER – FROM THE FORMAMIDE DIMER TO THE ADENINE THYMINE
BASE-PAIR,” JOURNAL OF PHYSICAL CHEMISTRY, vol. 98, iss. 17, pp. 4742-4747, 1994.
P. HOBZA, H. SELZLE, and E. SCHLAG, “POTENTIAL-ENERGY SURFACE OF THE BENZENE DIMER – AH INITIO
THEORETICAL-STUDY,” JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 116, iss. 8, pp. 3500-3506, 1994.
T. WRIGHT, V. SPIRKO, and P. HOBZA, “AB-INITIO CALCULATIONS ON AR-NO+ – STRUCTURE AND VIBRATIONAL FREQUENCIES,” JOURNAL OF CHEMICAL PHYSICS, vol. 100, iss. 8, pp. 5403-5410, 1994.
J. VACEK, K. KONVICKA, and P. HOBZA, “A MOLECULAR-DYNAMICS STUDY OF THE BENZENE…AR2 COMPLEX – APPLICATION OF
THE NONEMPIRICAL AB-INITIO AND EMPIRICAL LENNARD-JONES 6-12 POTENTIALS,” CHEMICAL PHYSICS LETTERS, vol. 220, iss. 1-2, pp. 85-92, 1994.
J. SPONER and P. HOBZA, “NONPLANAR GEOMETRIES OF DNA BASES – AB-INITIO 2ND-ORDER MOLLER-PLESSET
STUDY,” JOURNAL OF PHYSICAL CHEMISTRY, vol. 98, iss. 12, pp. 3161-3164, 1994.
A. DORIGO, P. SCHLEYER, and P. HOBZA, “THE STRUCTURES OF LINC, NANC, AND KNC – POTENTIAL-ENERGY SURFACE FOR THE
ORBITING MOTION OF THE METAL CATION AROUND THE CN GROUP,” JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 15, iss. 3, pp. 322-332, 1994.
J. FLORIAN, V. HROUDA, and P. HOBZA, “PROTON-TRANSFER IN THE ADENINE-THYMINE BASE-PAIR,” JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 116, iss. 4, pp. 1457-1460, 1994.
J. SPONER and P. HOBZA, “BIFURCATED HYDROGEN-BONDS IN DNA CRYSTAL-STRUCTURES – AN AB-INITIO
QUANTUM-CHEMICAL STUDY,” JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 116, iss. 2, pp. 709-714, 1994.
1993
R. BURCL and P. HOBZA, “AB-INITIO STUDY ON THE METHANOL-WATER CATION-RADICAL POTENTIAL-ENERGY
SURFACE,” THEORETICA CHIMICA ACTA, vol. 87, iss. 1-2, pp. 97-105, 1993.
R. ZAHRADNIK, P. HOBZA, B. WICHTERLOVA, and J. CEJKA, “ISOMORPHOUS SUBSTITUTION OF SI FOR AL, GA, FE, IN AND B IN
MOLECULAR-SIEVES OF MFI STRUCTURE – A QUANTUM-CHEMICAL, AMMONIA
DESORPTION AND CATALYTIC ACTIVITY STUDY OF FRAMEWORK SI-OH-M ACID SITE
STRENGTH,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 58, iss. 10, pp. 2474-2488, 1993.
P. HOBZA, H. SELZLE, and E. SCHLAG, “PROPERTIES OF FLUOROBENZENE … AR AND P-DIFLUOROBENZENE … AR
COMPLEXES – AB-INITIO STUDY,” JOURNAL OF CHEMICAL PHYSICS, vol. 99, iss. 4, pp. 2809-2811, 1993.
P. HOBZA and R. ZAHRADNIK, “WORLD OF VAN-DER-WAALS SPECIES,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 58, iss. 7, pp. 1465-1475, 1993.
P. HOBZA, R. ZAHRADNIK, and D. SMITH, “REACTIONS BETWEEN H-3+ AND RARE-GAS ATOMS,” CHEMICAL PHYSICS LETTERS, vol. 208, iss. 5-6, pp. 497-502, 1993.
P. HOBZA, H. SELZLE, and E. SCHLAG, “NEW STRUCTURE FOR THE MOST STABLE ISOMER OF THE BENZENE DIMER – A
QUANTUM-CHEMICAL STUDY,” JOURNAL OF PHYSICAL CHEMISTRY, vol. 97, iss. 16, pp. 3937-3938, 1993.
P. HOBZA, O. BLUDSKY, H. SELZLE, and E. SCHLAG, “GROUND-STATE POTENTIAL SURFACE FOR VANDERWAALS COMPLEXES – ABINITIO
2ND-ORDER MOLLER-PLESSET STUDY ON BENZENE…N-2 VANDERWAALS MOLECULE,” JOURNAL OF CHEMICAL PHYSICS, vol. 98, iss. 8, pp. 6223-6226, 1993.
V. HROUDA, J. FLORIAN, and P. HOBZA, “STRUCTURE, ENERGETICS, AND HARMONIC VIBRATIONAL-SPECTRA OF THE
ADENINE-THYMINE AND ADENINE-ASTERISK-THYMINE-ASTERISK BASE-PAIRS -
GRADIENT NONEMPIRICAL AND SEMIEMPIRICAL STUDY,” JOURNAL OF PHYSICAL CHEMISTRY, vol. 97, iss. 8, pp. 1542-1557, 1993.
L. CESPIVA, V. BONACICKOUTECKY, J. KOUTECKY, P. JENSEN, V. HROUDA, P. CARSKY, V. SPIRKO, and P. HOBZA, “ABINITIO CALCULATIONS OF THE ROTATION-VIBRATION SPECTRUM OF NA-3(+),” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 58, iss. 1, pp. 24-28, 1993.
1992
O. BLUDSKY, V. SPIRKO, V. HROUDA, and P. HOBZA, “VIBRATIONAL DYNAMICS OF THE BENZENE…ARGON COMPLEX,” CHEMICAL PHYSICS LETTERS, vol. 196, iss. 5, pp. 410-416, 1992.
P. HOBZA, O. BLUDSKY, H. SELZLE, and E. SCHLAG, “ABINITIO 2ND-ORDER AND 4TH-ORDER MOLLER-PLESSET STUDY ON STRUCTURE,
STABILIZATION ENERGY, AND STRETCHING VIBRATION OF BENZENE…X
(X=HE,NE,AR,KR,XE) VANDERWAALS MOLECULES,” JOURNAL OF CHEMICAL PHYSICS, vol. 97, iss. 1, pp. 335-340, 1992.
P. HOBZA, H. SELZLE, and E. SCHLAG, “HIGH-LEVEL ABINITIO CALCULATIONS ON ACETYLENE DIMER – A PROTOTYPE FOR
ESTIMATION OF THE ACCURACY OF THE BENZENE DIMER STABILIZATION ENERGY,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 57, iss. 6, pp. 1186-1190, 1992.
P. HOBZA and R. ZAHRADNIK, “AN ESSAY ON THE THEORY AND CALCULATIONS OF INTERMOLECULAR INTERACTIONS,” INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 42, iss. 4, pp. 581-590, 1992.
1991
P. HOBZA, H. SELZLE, and E. SCHLAG, “ABINITIO CALCULATIONS ON THE STRUCTURE, STABILIZATION, AND DIPOLE-MOMENT
OF BENZENE … AR COMPLEX,” JOURNAL OF CHEMICAL PHYSICS, vol. 95, iss. 1, pp. 391-394, 1991.
P. HOBZA, D. NACHTIGALLOVA, Z. HAVLAS, P. MALON, and J. SPONAR, “INTERACTION OF LYSINE-ALANINE-ALANINE TRIPEPTIDE WITH A FRAGMENT OF DNA
– AN EMPIRICAL POTENTIAL STUDY,” JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 12, iss. 1, pp. 9-16, 1991.
1990
P. HOBZA, H. SELZLE, and E. SCHLAG, “FLOPPY STRUCTURE OF THE BENZENE DIMER – ABINITIO CALCULATION ON THE
STRUCTURE AND DIPOLE-MOMENT,” JOURNAL OF CHEMICAL PHYSICS, vol. 93, iss. 8, pp. 5893-5897, 1990.
A. SANNIGRAHI, T. KAR, B. NIYOGI, P. HOBZA, and P. SCHLEYER, “THE LITHIUM BOND REEXAMINED,” CHEMICAL REVIEWS, vol. 90, iss. 6, pp. 1061-1076, 1990.
I. STIBOR, P. HOLY, P. HOBZA, and P. CARSKY, “MM2 STUDY OF 20-HYDROXY-4,7,13,16-TETRAOXA-1,10-DIAZABICYCLO [8,8,3]
HENEICOSANE AND ITS FORMATION CONTROLLED BY HYDROGEN-BONDING,” JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 11, iss. 7, pp. 837-847, 1990.
1989
P. HOBZA and Z. HAVLAS, “AN EMPIRICAL POTENTIAL FOR INTERACTIONS OF LARGE MOLECULES – APPLICATION
TO BINDING OF DIPEPTIDES TO DNA,” INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 36, iss. 3, pp. 287-298, 1989.
1988
P. HOBZA and R. ZAHRADNIK, “INTERMOLECULAR INTERACTIONS BETWEEN MEDIUM-SIZED SYSTEMS – NONEMPIRICAL
AND EMPIRICAL CALCULATIONS OF INTERACTION ENERGIES – SUCCESSES AND
FAILURES,” CHEMICAL REVIEWS, vol. 88, iss. 6, pp. 871-897, 1988.
R. ZAHRADNIK and P. HOBZA, “ON THE ROLE OF VANDERWAALS INTERACTIONS IN ORGANIC-CHEMISTRY,” PURE AND APPLIED CHEMISTRY, vol. 60, iss. 2, pp. 245-252, 1988.
B. SCHNEIDER, P. HOBZA, and R. ZAHRADNIK, “POTENTIAL-ENERGY SURFACE OF THE (H-2)2 DIMER – AN MP2 STUDY,” THEORETICA CHIMICA ACTA, vol. 73, iss. 2-3, pp. 201-206, 1988.
1987
J. SAUER, P. HOBZA, P. CARSKY, and R. ZAHRADNIK, “APPLICABILITY OF THE SUPERMOLECULE MP2 APPROACH TO INTERMOLECULAR
INTERACTIONS – HE-2 AND NE-2,” CHEMICAL PHYSICS LETTERS, vol. 134, iss. 6, pp. 553-559, 1987.
P. HOBZA, B. SCHNEIDER, J. SAUER, P. CARSKY, and R. ZAHRADNIK, “MP4 INTERACTION ENERGIES AND BASIS SET SUPERPOSITION ERRORS FOR THE
(H-2)2 DIMER,” CHEMICAL PHYSICS LETTERS, vol. 134, iss. 5, pp. 418-422, 1987.
P. HOBZA and C. SANDORFY, “NONEMPIRICAL CALCULATIONS ON ALL THE 29 POSSIBLE DNA-BASE PAIRS,” JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 109, iss. 5, pp. 1302-1307, 1987.
1986
R. ZAHRADNIK and P. HOBZA, “WEAK INTERMOLECULAR INTERACTIONS – STATICS AND DYNAMICS,” INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 29, iss. 4, pp. 663-676, 1986.
1985
R. ZAHRADNIK, B. SCHNEIDER, P. HOBZA, Z. HAVLAS, and H. HUBER, “DISCRIMINATIVE INTERACTIONS BETWEEN CHIRAL MOLECULES – INTERNAL
DISCRIMINATION IN 1,2-DIFLUOROHYDRAZINE,” CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, vol. 63, iss. 7, pp. 1639-1641, 1985.
1984
P. HOBZA and C. SANDORFY, “A QUANTUM CHEMICAL STUDY OF THE EFFECT OF NA+ ON THE HYDROGEN-BONDS IN
THE ADENINE-THYMINE BASE-PAIR,” BIOPHYSICAL CHEMISTRY, vol. 19, iss. 3, pp. 201-209, 1984.
P. HOBZA and C. SANDORFY, “QUANTUM CHEMICAL AND STATISTICAL THERMODYNAMIC INVESTIGATIONS OF
ANESTHETIC ACTIVITY .3. THE INTERACTION BETWEEN CH4, CH3CL, CH2CL2,
CHCL3, CCL4, AND AN O-H…O HYDROGEN-BOND,” CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, vol. 62, iss. 3, pp. 606-609, 1984.
P. HOBZA and P. SCHLEYER, “ON THE NATURE OF LIH2,” CHEMICAL PHYSICS LETTERS, vol. 105, iss. 6, pp. 630-634, 1984.
P. HOBZA, R. ZAHRADNIK, and J. LADIK, “ORIGIN OF HIGH-EFFICIENCY AND SPECIFICITY OF BIOCHEMICAL REACTIONS,” INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 26, iss. 5, pp. 857-872, 1984.
M. SZCZESNIAK, P. HOBZA, Z. LATAJKA, H. RATAJCZAK, and K. SKOWRONEK, “THE METHYLATION EFFECT IN AMINE=HF HYDROGEN-BONDED SYSTEMS – QUANTUM
CHEMICAL AND STATISTICAL THERMODYNAMIC STUDY,” JOURNAL OF PHYSICAL CHEMISTRY, vol. 88, iss. 24, pp. 5923-5927, 1984.
P. HOBZA and J. SAUER, “MINIMAL BASIS SET MINI-1 POWERFUL TOOL FOR CALCULATING OF
MOLECULAR-INTERACTIONS .1. NEUTRAL COMPLEXES,” THEORETICA CHIMICA ACTA, vol. 65, iss. 4, pp. 279-290, 1984.
J. SAUER and P. HOBZA, “THE MINIMAL BASIS SET MINI-1 POWERFUL TOOL FOR CALCULATING
INTERMOLECULAR INTERACTIONS .2. IONIC COMPLEXES,” THEORETICA CHIMICA ACTA, vol. 65, iss. 4, pp. 291-302, 1984.
1983
P. HOBZA and R. ZAHRADNIK, “VANDERWAALS MOLECULES – QUANTUM-CHEMISTRY, PHYSICAL-PROPERTIES, AND
REACTIVITY,” INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 23, iss. 1, pp. 325-338, 1983.
P. HOBZA, H. HOFMANN, and R. ZAHRADNIK, “INFLUENCE OF LOCAL ELECTRIC-FIELDS ON THE PROPERTIES AND REACTIVITY OF
HYDROGEN-BONDS – COMPLEXES BETWEEN (HF)2 AND (HCL)2 AND M LI+, NA+,
MG-2+,” JOURNAL OF PHYSICAL CHEMISTRY, vol. 87, iss. 4, pp. 573-578, 1983.
M. SZCZESNIAK and P. HOBZA, “SEARCH FOR A SIMPLIFIED PROCEDURE FOR THE EVALUATION OF THE GIBBS
FREE-ENERGY OF HYDROGEN-BOND FORMATION,” JOURNAL OF PHYSICAL CHEMISTRY, vol. 87, iss. 14, pp. 2608-2614, 1983.
P. HOBZA and C. SANDORFY, “PERTURBATION OF HYDROGEN-BONDS IN THE ADENINE.THYMINE BASE PAIR BY NA+ -
A QUANTUM CHEMICAL STUDY,” PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF
AMERICA-BIOLOGICAL SCIENCES, vol. 80, iss. 10, pp. 2859-2860, 1983.
1982
P. HOBZA, F. MULDER, and C. SANDORFY, “QUANTUM CHEMICAL AND STATISTICAL THERMODYNAMIC INVESTIGATIONS OF
ANESTHETIC ACTIVITY .2. THE INTERACTION BETWEEN CHLOROFORM, FLUOROFORM,
AND A N-H=O=C HYDROGEN-BOND,” JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 104, iss. 4, pp. 925-928, 1982.
1981
P. HOBZA, M. SZCZESNIAK, and Z. LATAJKA, “HF-C1F – MINIMA ON THE 4-31G AND 4-31GSTAR ENERGY HYPERSURFACES AND
THERMODYNAMICS OF FORMATION,” CHEMICAL PHYSICS LETTERS, vol. 82, iss. 3, pp. 469-472, 1981.
P. HOBZA and R. ZAHRADNIK, “FORMATION OF HYDROGEN-BONDED VANDERWAALS MOLECULES – APPLICABILITY OF
3-21G INTERMOLECULAR INTERACTION ENERGIES,” CHEMICAL PHYSICS LETTERS, vol. 82, iss. 3, pp. 473-477, 1981.
P. HOBZA, J. SAUER, C. MORGENEYER, J. HURYCH, and R. ZAHRADNIK, “BONDING ABILITY OF SURFACE SITES ON SILICA AND THEIR EFFECT ON
HYDROGEN-BONDS – A QUANTUM-CHEMICAL AND STATISTICAL THERMODYNAMIC
TREATMENT,” JOURNAL OF PHYSICAL CHEMISTRY, vol. 85, iss. 26, pp. 4061-4067, 1981.
P. HOBZA, F. MULDER, and C. SANDORFY, “QUANTUM CHEMICAL AND STATISTICAL THERMODYNAMIC INVESTIGATIONS OF
ANESTHETIC ACTIVITY .1. THE INTERACTION BETWEEN CHLOROFORM, FLUOROFORM,
CYCLOPROPANE, AND AN O-H=O HYDROGEN-BOND,” JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 103, iss. 6, pp. 1360-1366, 1981.
1980
P. HOBZA, M. SZCZESNIAK, and Z. LATAJKA, “HF-HCL – STATIONARY-POINTS ON THE SCF ENERGY HYPERSURFACE AND
THERMODYNAMICS OF FORMATION,” CHEMICAL PHYSICS LETTERS, vol. 74, iss. 2, pp. 248-251, 1980.
J. SAUER, P. HOBZA, and R. ZAHRADNIK, “QUANTUM CHEMICAL INVESTIGATION OF INTERACTION SITES IN ZEOLITES AND
SILICA,” JOURNAL OF PHYSICAL CHEMISTRY, vol. 84, iss. 24, pp. 3318-3326, 1980.
1979
P. HOBZA, P. CARSKY, and R. ZAHRADNIK, “ROLE OF ENTROPY IN FORMATION OF VANDERWAALS COMPLEXES,” INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 16, iss. 2, pp. 257-260, 1979.
R. LOCHMANN and P. HOBZA, “PCILO CALCULATIONS ON TRUE VANDERWAALS COMPLEXES,” INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 15, iss. 1, pp. 73-81, 1979.
P. HOBZA, P. CARSKY, and R. ZAHRADNIK, “CLUSTERS OF HYDROGEN MOLECULES – ABINITIO SCF CALCULATIONS CORRECTED
SEMI-EMPIRICALLY FOR CORRELATION ENERGIES,” THEORETICA CHIMICA ACTA, vol. 53, iss. 1, pp. 1-7, 1979.
1978
P. HOBZA and J. HURYCH, “QUANTUM CHEMICAL STUDY OF PROPERTIES AND REACTIVITY OF QUARTZ DUST .1.
ELECTRONIC-STRUCTURE OF ALPHA-QUARTZ,” ENVIRONMENTAL RESEARCH, vol. 15, iss. 3, pp. 432-442, 1978.
1977
P. HOBZA and R. ZAHRADNIK, “ELECTRONIC-STRUCTURE OF ESTABLISHED AND POTENTIAL OXIDIZING-AGENTS IN
BIOLOGICAL-SYSTEMS,” JOURNAL OF THEORETICAL BIOLOGY, vol. 66, iss. 3, pp. 461-474, 1977.
1976
1975
P. CARSKY, R. ZAHRADNIK, and P. HOBZA, “SEMIEMPIRICAL ESTIMATES OF CORRELATION ENERGY IN SMALL CLUSTERS OF
HYDROGEN-ATOMS,” THEORETICA CHIMICA ACTA, vol. 40, iss. 4, pp. 287-295, 1975.
M. URBAN and P. HOBZA, “WEAK INTERMOLECULAR INTERACTION .3. AB-INITIO SCF CALCULATION OF
INTERACTION ENERGY AND ITS COMPONENTS NEAR VAN WAALS MINIMUM,” THEORETICA CHIMICA ACTA, vol. 36, iss. 3, pp. 207-214, 1975.
M. URBAN and P. HOBZA, “WEAK INTERMOLECULAR INTERACTION .4. APPLICATION OF FUNCTION COUNTERPOISE
METHOD TO CALCULATION OF INTERACTION ENERGY AND ITS COMPONENTS,” THEORETICA CHIMICA ACTA, vol. 36, iss. 3, pp. 215-220, 1975.
1974
1973
P. HOBZA, J. HURYCH, and ZAHRADNI.R, “QUANTUM CHEMICAL STUDY OF MECHANISM OF COLLAGEN PROLINE HYDROXYLATION,” BIOCHIMICA ET BIOPHYSICA ACTA, vol. 304, iss. 2, pp. 466-472, 1973.
1972
1971
ZAHRADNI.R, P. HOBZA, and J. HURYCH, “MOLECULAR-ORBITAL STUDY OF HYDROXYLATION OF COLLAGENOUS PROLINE AND
LYSINE,” BIOCHIMICA ET BIOPHYSICA ACTA, vol. 251, iss. 3, pp. 314-&, 1971.