Regional Centre of Advanced Technologies and Materials

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

Tady bude neviditelný text – prázdná mezera

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

Show publications

Publications

2012

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. Illsley, P. Hobza, P. Wanklyn, and P. Belfield, “AUDIT OF STANDARDS OF DOCUMENTATION OF DEATH IN THE MEDICAL NOTES BEFORE AND AFTER THE INTRODUCTION OF A TRUSTWIDE PROFORMA,” AGE AND AGEING, vol. 40, iss. 2, pp. II17, 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.
N. Svadlenak, M. Ligare, L. E. Gulian, M. P. Callahan, Z. Gengeliczki, D. Nachtigalla, P. Hobza, and M. S. de Vries, “Spectroscopy of isolated prebiotic nucleobases,” ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 241, 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.
S. Maity, R. Sedlak, M. A. Addicoat, S. Irle, P. Hobza, and N. G. Patwari, “A pi-stacked phenylacetylene dimer (vol 13, pg 16706, 2011),” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 13, iss. 48, pp. 21651-21652, 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.
P. Hobza and K. MullerDethlefs, “Non-Covalent Interactions: Theory and Experiment.” , 2010, pp. 1-225.
P. Hobza and K. Mueller-Dethlefs, “Non-Covalent Interactions Theory and Experiment Introduction.” , 2010, pp. 1-20.
P. Hobza and K. Mueller-Dethlefs, “Characteristics of Non-covalent Complexes and Their Determination by Experimental and Theoretical Techniques.” , 2010, pp. 21-69.
P. Hobza and K. Mueller-Dethlefs, “Potential-Energy and Free-Energy Surfaces.” , 2010, pp. 70-133.
P. Hobza and K. Mueller-Dethlefs, “Classification of Non-covalent Complexes.” , 2010, pp. 134-154.
P. Hobza and K. Mueller-Dethlefs, “Interpretation of Experimental Results and Types of Molecular Clusters.” , 2010, pp. 155-205.
P. Hobza and K. Mueller-Dethlefs, “Extended Molecular Clusters in Chemistry, the Atmosphere and Stereospecific Molecular Recognition.” , 2010, pp. 206-220.
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.
P. Hobza, “Non-Covalent Interactions with Participation of Hydrogen: Hydrogen Bond, Blue-Shifting Hydrogen Bond and Dihydrogen Bond,” CHEMICKE LISTY, vol. 102, iss. 10, pp. 884-888, 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 Jr., “The “Parmenides” and Plato’s theory of ideas,” FILOSOFICKY CASOPIS, vol. 56, iss. 1, pp. 45-64, 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.
P. Hobza, “Calculations of the stabilization energies of the building blocks of biomacromolecules,” in COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING VOL 1: THEORY AND COMPUTATION: OLD PROBLEMS AND NEW CHALLENGES, 2007, pp. 416-424.
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.
J. Cerny and P. Hobza, “Forces of attraction,” CHEMICAL COMMUNICATIONS, iss. 33, pp. B71, 2007.
M. Kabelac, H. Valdes, E. C. Sherer, C. J. Cramer, and P. Hobza, “New MP2 database of nucleic acid base trimers: How well reproduce DFT methods structure and binding energies?,” in COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B, 2007, pp. 1244-1247.
K. Pluhackova and P. Hobza, “Theoretical investigation of the unexpected red shift in the halothane … acetone complex,” in COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B, 2007, pp. 1339-1342.
J. Cerny and P. Hobza, “Forces of attraction,” DALTON TRANSACTIONS, iss. 33, pp. B71, 2007.
J. Cerny and P. Hobza, “Forces of attraction,” ORGANIC & BIOMOLECULAR CHEMISTRY, vol. 5, iss. 17, pp. B71, 2007.
J. Cerny and P. Hobza, “Forces of attraction,” PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES, vol. 6, iss. 9, pp. B71, 2007.

2006

P. Hobza, “Stabilization energies of DNA base pairs and aminoacid pairs: WFT, DFT and DFTB calculations,” ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 232, pp. 179, 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.
K. Bohacek and P. Hobza, “Theme: pre-socratic philosophy,” FILOSOFICKY CASOPIS, vol. 54, iss. 3, pp. 322-323, 2006.
P. Hobza Jr., “The conception of the earth in Anaximander’s cosmology,” FILOSOFICKY CASOPIS, vol. 54, iss. 3, pp. 381-392, 2006.
P. Hobza Jr., “The oral character of Greek culture,” FILOSOFICKY CASOPIS, vol. 54, iss. 6, pp. 905-919, 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.
M. Kabelac, E. C. Sherer, C. J. Cramer, and P. Hobza, “Trimers of nucleic acid bases: Comparison of empirical, DFT and high level correlated ab initio data with experiment,” in RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B, 2006, pp. 1493-1496.

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.
E. Mrazkova, D. Nachtigallova, and P. Hobza, “Theoretical study of potential energy surfaces of hydrogen bonded complexes of HCN … H20 in its ground and electronically excited states,” ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 230, pp. U2903, 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.
A. Malkov, M. Bell, F. Castelluzo, L. Bendova, P. Hobza, and P. Kocovsky, “Chiral pyridine N-oxides as novel organocatalysts for the asymmetric allylation of aldehydes with allyltrichlorosilanes and the role of arene-arene interactions between the catalyst and the substrate.,” ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 229, iss. Part 2, pp. U382, 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.
P. Hobza, “Did Parmenides hold that thinking and being are identical?,” FILOSOFICKY CASOPIS, vol. 53, iss. 5, pp. 703-716, 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.
K. Bohacek and P. Hobza, “Ancient philosophy – Introduction,” FILOSOFICKY CASOPIS, vol. 52, iss. 6, pp. 883-885, 2004.
P. Hobza, “Aristotle and Theophrastus as creators of Milesian philosophy,” FILOSOFICKY CASOPIS, vol. 52, iss. 6, pp. 889-924, 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.
W. Zierkiewicz, D. Michalska, Z. Havlas, and P. Hobza, “Study of the nature of improper blue-shifting hydrogen bonding and standard hydrogen bonding in the X3CH center dot center dot center dot OH2 and XH center dot center dot center dot OH2 complexes (X = F, Cl, Br, I): A correlated ab initio study,” CHEMPHYSCHEM, vol. 3, iss. 6, pp. 511+, 2002.
F. Lankas, T. Cheatham, N. Spackova, P. Hobza, J. Langowski, and J. Sponer, “Critical effect of the N2 amino group on structure, dynamics, and elasticity of DNA polypurine tracts,” BIOPHYSICAL JOURNAL, vol. 82, iss. 5, pp. 2592-2609, 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.
P. Hobza, “Parmenides in the context of the oral culture of the Antiquity,” FILOSOFICKY CASOPIS, vol. 50, iss. 6, pp. 905-931, 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.
P. Hobza, “Improper, blue-shifting hydrogen bond: Theory and experiment,” in STRENGTH FROM WEAKNESS: STRUCTURAL CONSEQUENCES OF WEAK INTERACTIONS IN MOLECULES, SUPERMOLECULES, AND CRYSTALS, 2002, pp. 281-291.
B. Brutschy and P. Hobza, “Improper, blue-shifting hydrogen bond between fluorobenzene and CHX3 (X=F,Cl),” in HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING 01, 2002, pp. 221-227.

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.
M. Kabelac and P. Hobza, “Potential energy and free energy surfaces of all ten canonical and methylated nucleic acid base pairs: Molecular dynamics and quantum chemical ab initio studies,” JOURNAL OF PHYSICAL CHEMISTRY B, vol. 105, iss. 24, pp. 5804-5817, 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. Kabelac and P. Hobza, “At nonzero temperatures, stacked structures of methylated nucleic acid base pairs and microhydrated nonmethylated nucleic acid base pairs are favored over planar hydrogen-bonded structures: A molecular dynamics simulations study,” CHEMISTRY-A EUROPEAN JOURNAL, vol. 7, iss. 10, pp. 2067-2074, 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.
F. Ryjacek, O. Engkvist, J. Vacek, M. Kratochvil, and P. Hobza, “Hoogsteen and stacked structures of the 9-methyladenine center dot center dot center dot 1-methylthymine pair are populated equally at experimental conditions: Ab initio and molecular dynamics study,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 105, iss. 7, pp. 1197-1202, 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.
P. Jurecka, P. Nachtigall, and P. Hobza, “RI-MP2 calculations with extended basis sets – a promising tool for study of H-bonded and stacked DNA base pairs,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 3, iss. 20, pp. 4578-4582, 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.
O. Shishkin, L. Gorb, P. Hobza, and J. Leszczynski, “Structural nonrigidity of nucleic acid bases. Post-Hartree-Fock ab initio study,” INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 80, iss. 4-5, pp. 1116-1124, 2000.
O. Bludsky, J. Chocholousova, J. Vacek, F. Huisken, and P. Hobza, “Anharmonic treatment of the lowest-energy conformers of glycine: A theoretical study,” JOURNAL OF CHEMICAL PHYSICS, vol. 113, iss. 11, pp. 4629-4635, 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.
M. Kabelac, M. Kratochvil, J. Sponer, and P. Hobza, “Structure, energetics, vibrational frequencies and charge transfer of base pairs, nucleoside pairs, nucleotide pairs and B-DNA pairs of trinucleotides: ab initio HF/MINI-1 and empirical force field study,” JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, vol. 17, iss. 6, pp. 1077-1086, 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.
J. Sponer, I. Berger, N. Spackova, J. Leszczynski, and P. Hobza, “Aromatic base stacking in DNA: From ab initio calculations to molecular dynamics simulations,” JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, iss. S2, pp. 383-407, 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.
J. Sponer, J. Burda, J. Leszczynski, and P. Hobza, “Interactions of hydrated IIa and IIb group metal cations with thioguanine-cytosine DNA base pair: Ab initio and density functional theory investigation of polarization effects, differences among cations, and flexibility of the cation hydration shell,” JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, vol. 17, iss. 1, pp. 61-77, 1999.
V. Spirko, O. Engvist, P. Soldan, H. Selzle, E. Schlag, and P. Hobza, “Structure and vibrational dynamics of the benzene dimer,” JOURNAL OF CHEMICAL PHYSICS, vol. 111, iss. 2, pp. 572-582, 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. 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 (vol 288, pg 20, 1998),” CHEMICAL PHYSICS LETTERS, vol. 303, iss. 1-2, pp. 248, 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, M. Sabat, J. Burda, A. Doody, J. Leszczynski, and P. Hobza, “Stabilization of the purine center dot purine center dot pyrimidine DNA base triplets by divalent metal cations,” JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, vol. 16, iss. 1, pp. 139-143, 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, J. Burda, and R. Zahradnik, “Isoelectronic dimers [(XH3)(2), (YH2)(2), (ZH)(2), and (Rg)(2)] in the groups of the periodic system: Ab initio quantum chemical calculations,” POLISH JOURNAL OF CHEMISTRY, vol. 72, iss. 7, S, pp. 1497-1504, 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.
P. Hobza, M. Kabelac, J. Sponer, P. Mejzlik, and J. Vondrasek, “Performance of empirical potentials (AMBER, CFF95, CVFF, CHARMM, OPLS, POLTEV), semiempirical quantum chemical methods (AM1, MNDO/M, PM3), and ab initio Hartree-Fock method for interaction of DNA bases: Comparison with nonempirical beyond Hartree-Fock results,” JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 18, iss. 9, pp. 1136-1150, 1997.
J. Sponer, H. Gabb, J. Leszczynski, and P. Hobza, “Base-base and deoxyribose-base stacking interactions in B-DNA and Z-DNA: A quantum-chemical study,” BIOPHYSICAL JOURNAL, vol. 73, iss. 1, pp. 76-87, 1997.
J. Sponer, J. Burda, P. Mejzlik, J. Leszczynski, and P. Hobza, “Hydrogen-bonded trimers of DNA bases and their interaction with metal cations: Ab initio quantum-chemical and empirical potential study,” JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, vol. 14, iss. 5, pp. 613-628, 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.
V. Spirko, J. Sponer, and P. Hobza, “Anharmonic and harmonic intermolecular vibrational modes of the DNA base pairs,” JOURNAL OF CHEMICAL PHYSICS, vol. 106, iss. 4, pp. 1472-1479, 1997.

1996

O. Bludsky, J. Sponer, J. Leszczynski, V. Spirko, and P. Hobza, “Amino groups in nucleic acid bases, aniline, aminopyridines, and aminotriazine are nonplanar: Results of correlated ab initio quantum chemical calculations and anharmonic analysis of the aniline inversion motion,” JOURNAL OF CHEMICAL PHYSICS, vol. 105, iss. 24, pp. 11042-11050, 1996.
P. Hobza and J. Sponer, “MP2 and CCSD(T) calculations on H-bonded and stacked formamide center dot center dot center dot formamide and formamidine center dot center dot center dot formamidine dimers,” THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, vol. 388, pp. 115-120, 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.
J. Sponer, J. Leszczynski, and P. Hobza, “Hydrogen bonding and stacking of DNA bases: A review of quantum-chemical ab initio studies,” JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, vol. 14, iss. 1, pp. 117-135, 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. Sponer, J. Leszczynski, and P. Hobza, “Base stacking in cytosine dimer. A comparison of correlated ab initio calculations with three empirical potential models and density functional theory calculations,” JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 17, iss. 7, pp. 841-850, 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. Florian, P. Hobza, and J. Leszczynski, “Nonplanar DNA base pairs,” JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, vol. 13, iss. 5, pp. 827-833, 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.
J. Sponer and P. Hobza, “DNA base amino groups and their role in molecular interactions: Ab initio and preliminary density functional theory calculations,” INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 57, iss. 5, pp. 959-970, 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. Vacek and P. Hobza, “On the thermodynamic characteristics of the benzene center dot center dot center dot Ar-2 complex: An application of the ab initio intermolecular potential,” INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 57, iss. 4, pp. 551-557, 1996.
J. Sponer, J. Leszczynski, V. Vetterl, and P. Hobza, “Base stacking and hydrogen bonding in protonated cytosine dimer: The role of molecular ion-dipole and induction interactions,” JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, vol. 13, iss. 4, pp. 695-706, 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.
E. TESAROVA, M. GILAR, P. HOBZA, M. KABELAC, Z. DEYL, and E. SMOLKOVAKEULEMANSOVA, “CORRELATION BETWEEN STRUCTURE OF DIHYDROPYRIDINE CALCIUM-ANTAGONISTS AND THEIR RETENTION BEHAVIOR AND ENANTIOSEPARATION ON THE BETA-CYCLODEXTRIN STATIONARY-PHASE IN HPLC,” HRC-JOURNAL OF HIGH RESOLUTION CHROMATOGRAPHY, vol. 18, iss. 9, pp. 597-601, 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

J. SPONER and P. HOBZA, “G.C BASE-PAIR IN PARALLEL-STRANDED DNA – A NOVEL TYPE OF BASE-PAIRING - AN AB-INITIO QUANTUM-CHEMICAL STUDY,” JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, vol. 12, iss. 3, pp. 671-680, 1994.
A. CASTLEMAN and P. HOBZA, “VAN-DER-WAALS MOLECULES .2. INTRODUCTION,” CHEMICAL REVIEWS, vol. 94, iss. 7, pp. 1721-1722, 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.
R. ZAHRADNIK, P. HOBZA, R. BURCL, B. HESS, and J. RADZISZEWSKI, “STRAINED UNSATURATED MOLECULES – THEORETICAL-STUDY OF ACYCLIC AND CYCLIC CUMULENES AND ACETYLENES,” THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, vol. 119, iss. 3, pp. 335-349, 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.
J. SPONER, R. BURCL, and P. HOBZA, “INTERACTIONS BETWEEN AMINO-GROUPS IN DNA – AN AB-INITIO STUDY AND A COMPARISON WITH EMPIRICAL POTENTIALS,” JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, vol. 11, iss. 6, pp. 1357-1376, 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. VONDRASEK, J. SPONAR, and P. HOBZA, “AN EMPIRICAL POTENTIAL STUDY OF THE INTERACTION OF L-LYSINE-L-ALANINE-L-ALANINE TRIPEPTIDE WITH 4 MODELS OF B-DNA WITH DIFFERENT COMPOSITIONS,” JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, vol. 11, iss. 4, pp. 869-880, 1994.
J. SPONER and P. HOBZA, “SEQUENCE-DEPENDENT INTRINSIC DEFORMABILITY OF THE DNA-BASE AMINO-GROUPS – AN AB-INITIO QUANTUM-CHEMICAL ANALYSIS,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol. 110, iss. 1, pp. 35-40, 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

P. HOBZA and R. ZAHRADNIK, “ASSOCIATES, CLUSTERS, INTERMOLECULAR COMPLEXES, SUPRAMOLECULAR SYSTEMS - VANDERWAALS SPECIES,” BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 96, iss. 9, pp. 1294-1298, 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, “ON THE DIFFERENT CHARACTERISTICS OF MEDIUM-SIZED VANDERWAALS MOLECULES OBTAINABLE FROM ABINITIO CALCULATIONS,” CROATICA CHEMICA ACTA, vol. 65, iss. 1, pp. 11-15, 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.
R. ZAHRADNIK, Z. HAVLAS, B. HESS, and P. HOBZA, “PROPERTIES AND REACTIVITY OF 1ST AND 2ND ROW HYDRIDES - INTRODUCTORY-REMARKS, ISOMERIZATIONS, AND INVERSION BARRIERS OF THE AH2, AH3, AH4 AND RELATED SYSTEMS,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 55, iss. 4, pp. 869-889, 1990.
P. HOBZA, “CORRECTION,” CHEMICAL PHYSICS LETTERS, vol. 167, iss. 4, pp. 378, 1990.

1989

H. HOFMANN, P. HOBZA, R. CAMMI, J. TOMASI, and R. ZAHRADNIK, “METAL-ION INTERACTIONS WITH WATER AND AMMONIA,” THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, vol. 60, pp. 339-350, 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

H. PETRUSOVA, Z. HAVLAS, P. HOBZA, and R. ZAHRADNIK, “A THEORETICAL-STUDY ON ACETYLENE DIMER, ACETYLENE-S-TETRAZINE AND ACETYLENE BENZENE ASSOCIATES,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 53, iss. 11A, pp. 2495-2502, 1988.
M. SZCZESNIAK, S. SCHEINER, and P. HOBZA, “EFFECTS OF ELECTRON CORRELATION UPON MOLECULAR-INTERACTIONS – CORRECTION OF THE ELECTROSTATIC INTERACTION BETWEEN DNA BASES,” THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, vol. 48, pp. 177-184, 1988.
P. HOBZA and P. SCHLEYER, “ON THE NATURE OF THE BONDING IN HE-BE-O, NE-BE-O, AR-BE-O MOLECULES,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 53, iss. 10, pp. 2230-2238, 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.
P. HOBZA and C. SANDORFY, “ON THE CHANGE OF THE ORDER OF STABILITY OF DNA-BASE PAIRS AS A RESULT OF THE METHYLATION OF GUANINE,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 53, iss. 9, pp. 1943-1945, 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

M. FOUCRAULT, P. HOBZA, and C. SANDORFY, “QUANTUM CHEMICAL STUDY OF THE SITE OF PROTONATION IN CONJUGATED SCHIFF-BASES,” THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, vol. 37, iss. 3-4, pp. 231-240, 1987.
M. FOUCRAULT, P. HOBZA, and C. SANDORFY, “NONEMPIRICAL CALCULATIONS ON HYDROGEN-BONDED AND STACKED STRUCTURES OF PARA-BENZOQUINONE HYDROQUINONE, PYRIDINE PYRROLE AND PYRIDINE PHENOL COMPLEXES,” THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, vol. 37, iss. 1-2, pp. 11-18, 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

P. SCHLEYER, A. SAWARYN, A. REED, and P. HOBZA, “THE REMARKABLE STRUCTURE OF LITHIUM CYANIDE ISOCYANIDE,” JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 7, iss. 5, pp. 666-672, 1986.
P. HOBZA, B. SCHNEIDER, P. CARSKY, and R. ZAHRADNIK, “THE SUPERPOSITION ERROR PROBLEM – THE (HF)2 AND (H2O)2 COMPLEXES AT THE SCF AND MP2 LEVELS,” THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, vol. 31, iss. 3-4, pp. 377-385, 1986.
P. HOBZA, A. MEHLHORN, P. CARSKY, and R. ZAHRADNIK, “STACKING INTERACTIONS – ABINITIO SCF AND MP2 STUDY ON (H2O)2, (H2S)2, (HCN)2, (CH2O)2 AND (C2H4)2,” THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, vol. 31, iss. 3-4, pp. 387-399, 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.
P. HOBZA and C. SANDORFY, “PERTURBATION OF HYDROGEN-BONDS IN THE ADENINE … THYMINE BASE PAIR BY NA+, MG-2+, CA2+ AND NH4+ CATIONS,” JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, vol. 2, iss. 6, pp. 1245-1254, 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, P. MERCIER, and C. SANDORFY, “HYDROGEN-BONDING IN MECHANISMS OF ANESTHESIA TESTED WITH CHLOROFORM AND DEUTERATED CHLOROFORM,” BRITISH JOURNAL OF ANAESTHESIA, vol. 56, iss. 12, pp. 1447-1448, 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.
C. SANDORFY, R. BUCHET, P. HOBZA, and P. RUELLE, “THEORETICAL AND EXPERIMENTAL STUDIES OF BIOLOGICALLY IMPORTANT HYDROGEN-BONDS,” THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, vol. 16, iss. FEB, pp. 251-256, 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.
H. HUBER, P. HOBZA, and R. ZAHRADNIK, “ON THE APPLICABILITY OF THE FOGO PROCEDURE TO VANDERWAALS MOLECULES,” THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, vol. 12, iss. AUG, pp. 245-257, 1983.

1982

R. ZAHRADNIK, P. HOBZA, and J. SAUER, “SELECTED TOPICS IN BIOLOGICAL CATALYSIS,” CHEMICKE LISTY, vol. 76, iss. 3, pp. 312-329, 1982.
P. HOBZA and R. ZAHRADNIK, “CALCULATION OF WEAK INTERMOLECULAR VANDERWAALS INTERACTIONS IN BIOLOGICALLY IMPORTANT SYSTEMS,” CHEMICKE LISTY, vol. 76, iss. 7, pp. 673-694, 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.
P. HOBZA, H. HOFMANN, and R. ZAHRADNIK, “THE CO2 … HF COMPLEX – A THEORETICAL-STUDY (4-31G,6-31G-STAR + DISPERSION ENERGY) OF THE STATIONARY-POINTS AND THERMODYNAMICS OF FORMATION,” THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, vol. 2, iss. 3-4, pp. 241-247, 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.
P. HOBZA, J. PANCIR, and R. ZAHRADNIK, “NATURE OF STATIONARY-POINTS ON CNDO-2 ENERGY HYPERSURFACES OF VANDERWAALS MOLECULES FORMED BY POLAR-MOLECULES,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 45, iss. 5, pp. 1323-1330, 1980.
M. URBAN, S. HRIVNAKOVA, and P. HOBZA, “ABINITIO STUDY OF THE (BH)2 DIMER,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 45, iss. 12, pp. 3270-3282, 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.
P. HOBZA and R. ZAHRADNIK, “VANDERWAALS SYSTEMS – MOLECULAR-ORBITALS, PHYSICAL-PROPERTIES, THERMODYNAMICS OF FORMATION AND REACTIVITY,” TOPICS IN CURRENT CHEMISTRY, vol. 93, pp. 53-90, 1980.

1979

P. HOBZA, P. CARSKY, and R. ZAHRADNIK, “DIMER (HCI)2 – STATIONARY-POINTS ON THE SCF 4-31G ENERGY HYPERSURFACE AND THE ROLE OF ENTROPY IN THE DIMER FORMATION,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 44, iss. 12, pp. 3458-3463, 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, K. BOCEK, H. HOFMANN, Z. SLANINA, and R. ZAHRADNIK, “GAS-PHASE AND LIQUID-PHASE HYDRATION OF METHANOL – ENTHALPY AND ENTROPY CALCULATIONS,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 43, iss. 3, pp. 665-675, 1978.
P. HOBZA, P. CARSKY, and R. ZAHRADNIK, “SEMI-EMPIRICAL EPCE-F2SIGMA CORRELATION ENERGIES FOR VANDERWAALS COMPLEXES AND ENERGIES OF REACTION,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 43, iss. 3, pp. 676-680, 1978.
Z. HAVLAS, P. HOBZA, and R. ZAHRADNIK, “WEAK INTER-MOLECULAR INTERACTIONS .8. ATTEMPT TO CONSTRUCT A HYBRID INTER-MOLECULAR POTENTIAL,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 43, iss. 5, pp. 1356-1365, 1978.
N. THANG, P. HOBZA, J. PANCIR, and R. ZAHRADNIK, “SEMI-EMPIRICAL ENERGY HYPERSURFACE OF FORMALDEHYDE-WATER COMPLEX AND METHYL-DERIVATIVES THEREOF,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 43, iss. 5, pp. 1366-1374, 1978.
D. HEIDRICH, P. HOBZA, P. CARSKY, and R. ZAHRADNIK, “EFFECT OF CORRELATION ENERGY ON STABILITY OF CLASSICAL AND NON-CLASSICAL STRUCTURES OF PROTONATED BENZENE,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 43, iss. 11, pp. 3020-3023, 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, “SELECTED CHAPTERS FROM APPLIED QUANTUM CHEMISTRY .27. ENVIRONMENTAL EFFECTS ON PROPERTIES OF MOLECULES – SOLVATION ENERGY AND PHYSICAL CHARACTERISTIC,” CHEMICKE LISTY, vol. 71, iss. 8, pp. 807-821, 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

P. HOBZA and R. ZAHRADNIK, “WEAK INTERMOLECULAR INTERACTIONS .6. ESTIMATES OF GEOMETRY OF MOLECULAR COMPLEXES BASED ON ANALYSIS OF INTERMOLECULAR FORCES,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 41, iss. 4, pp. 1111-1120, 1976.
P. HOBZA, R. STRUZINSKY, N. DUCTHANG, and R. ZAHRADNIK, “WEAK INTERMOLECULAR INTERACTIONS .7. EMPIRICAL CALCULATIONS ON INTERACTION ENERGIES OF CLUSTERS OF MOLECULES – CORRELATION WITH HEATS OF VAPORIZATION,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 41, iss. 6, pp. 1727-1739, 1976.

1975

R. ZAHRADNIK, P. HOBZA, Z. SLANINA, and P. CARSKY, “HYDROGEN AND ITS AGGREGATES – REVIEW OF RESULTS OF QUANTUM CHEMICAL STUDIES,” CHEMICKE LISTY, vol. 69, iss. 9, pp. 897-914, 1975.
R. ZAHRADNIK, P. HOBZA, and Z. SLANINA, “CALCULATIONS OF HENRY CONSTANTS AND PARTITION-COEFFICIENTS,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 40, iss. 3, pp. 799-808, 1975.
P. HOBZA and R. ZAHRADNIK, “SEMIEMPIRICAL VARIATION CALCULATIONS ON INTERACTION ENERGY OF 2 IDENTICAL NONPOLAR SYSTEMS,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 40, iss. 3, pp. 809-814, 1975.
M. HORAK, S. HILGARD, and P. HOBZA, “STUDIES OF SOLUTE-SOLVENT INTERACTIONS .7. STABILIZATION ENERGY OF COLLISION COMPLEXES AND ITS SEMIEMPIRICAL CALCULATIONS,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 40, iss. 6, pp. 1801-1810, 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

P. HOBZA and ZAHRADNI.R, “SELECTED CHAPTERS FROM APPLIED QUANTUM CHEMISTRY .10. WEAK INTERACTIONS IN CHEMISTRY,” CHEMICKE LISTY, vol. 68, iss. 7, pp. 673-695, 1974.
P. HOBZA and ZAHRADNI.R, “WEAK INTERMOLECULAR INTERACTIONS – INTRODUCTORY-REMARKS AND METHODS USED,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 39, iss. 10, pp. 2857-2865, 1974.
P. HOBZA and ZAHRADNI.R, “WEAK INTERMOLECULAR INTERACTIONS .2. PERTURBATION TREATMENT OF INTERACTIONS BETWEEN NONPOLAR MOLECULE NONPOLAR MOLECULE AND POLAR MOLECULE POLAR MOLECULE,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 39, iss. 10, pp. 2866-2876, 1974.
Z. SLANINA, P. HOBZA, and ZAHRADNI.R, “CALCULATION OF ABSOLUTE VALUES OF EQUILIBRIUM AND RATE CONSTANTS .2. DIMERIZATION OF HOMONUCLEAR BIATOMIC MOLECULES,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 39, iss. 1, pp. 228-235, 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.
P. HOBZA, P. CARSKY, and ZAHRADNI.R, “CONJUGATED RADICALS .16. ELECTRONIC-SPECTRA OF ORTHO-SEMIQUINONES AND A REMARK ON APPLICABILITY OF LCI-CNDO METHOD TO QUINONES AND SEMIQUINONES,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 38, iss. 3, pp. 641-644, 1973.
P. HOBZA, I. NYKL, and K. UHLIR, “ELECTROCHEMICAL EQUIPMENT FOR GENERATION OF RADICALS AND RECORDING ELECTRONIC-SPECTRA,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 38, iss. 4, pp. 994-997, 1973.
I. NYKL, A. FOJTIK, P. HOBZA, P. CARSKY, ZAHRADNI.R, and T. SHIDA, “ELECTRONIC-SPECTRA OF AZULENE MONONEGATIVE AND MONOPOSITIVE IONS AND SEMIEMPIRICAL OPEN-SHELL PPP-LIKE CALCULATIONS,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 38, iss. 5, pp. 1459-1462, 1973.
I. NYKL, V. REJHOLEC, P. HOBZA, P. CARSKY, ZAHRADNI.R, and K. HAFNER, “CONJUGATED RADICALS .17. ELECTRONIC-SPECTRA OF RADICAL IONS DERIVED FROM PENTALENO[6,6A,1,2-DEF]HEPTALENE AND 2-PHENYLCYCLOPENT[CD]AZULENE AND SEMIEMPIRICAL OPEN-SHELL PPP-LIKE CALCULATIONS,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 38, iss. 5, pp. 1463-1465, 1973.

1972

ZAHRADNI.R, P. CARSKY, V. REJHOLEC, K. HAFNER, and P. HOBZA, “CONJUGATED RADICALS .14. ELECTRONIC-SPECTRA AND SEMIEMPIRICAL CALCULATIONS ON RADICAL ANIONS OF ACENAPHTHYLENE, FLUORANTHENE AND ACEHEPTYLENE,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 37, iss. 6, pp. 1983-&, 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.
P. CARSKY, P. HOBZA, and ZAHRADNI.R, “CONJUGATED RADICALS .11. PARA SEMIQUINONES,” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, vol. 36, iss. 3, pp. 1291-&, 1971.

Prof. Pavel Hobza, Dr.Sc.