Collection of Czechoslovak Chemical Communications - digital archive 

Individual author index pages

• Helena Petrusová
• Zdeněk Havlas
• Pavel Hobza
• Rudolf Zahradník

Other CCCC articles of these authors

• Michal Pitoňák*, Francesco Aquilante, Pavel Hobza, Pavel Neogrády, Jozef Noga and Miroslav Urban
  Parallelized implementation of the CCSD(T) method in MOLCAS using optimized virtual orbitals space and Cholesky decomposed two-electron integrals
  2011, Vol. 76, Issue 6, pp. 713–742 [Abstract]
• Tomáš Zelený, Pavel Hobza, Dana Nachtigallová*, Matthias Ruckenbauer and Hans Lischka*
  Photodynamics of the adenine model 4-aminopyrimidine embedded within double strand of DNA
  2011, Vol. 76, Issue 6, pp. 631–643 [Abstract]
• Adam Pecina, Ondřej Přenosil, Jindřich Fanfrlík, Jan Řezáč, Jaroslav Granatier, Pavel Hobza* and Martin Lepšík*
  On the reliability of the corrected semiempirical quantum chemical method (PM6-DH2) for assigning the protonation states in HIV-1 protease/inhibitor complexes
  2011, Vol. 76, Issue 5, pp. 457–479 [Abstract]
• Martin Lepšík, Martin Srnec, Drahomír Hnyk, Bohumír Grüner, Jaromír Plešek, Zdeněk Havlas and Lubomír Rulíšek*
  exo-Substituent effects in halogenated icosahedral (B₁₂H₁₂^2–) and octahedral (B₆H₆^2–) closo-borane skeletons: chemical reactivity studied by experimental and quantum chemical methods
  2009, Vol. 74, Issue 1, pp. 1–27 [Abstract]
• Jan Řezáč, Petr Jurečka, Kevin E. Riley, Jiří Černý, Haydee Valdes, Kristýna Pluháčková, Karel Berka, Tomáš Řezáč, Michal Pitoňák, Jiří Vondrášek and Pavel Hobza*
  Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples
  2008, Vol. 73, Issue 10, pp. 1261–1270 [Abstract] [Full text pdf]
• Jan Řezáč, Karel Berka, Dominik Horinek, Pavel Hobza* and Jiří Vondrášek*
  The Stabilization Energy of the GLU-LYS Salt Bridge in the Protein/Water Environment: Correlated Quantum Chemical ab initio, DFT and Empirical Potential Studies
  2008, Vol. 73, Issue 6-7, pp. 921–936 [Abstract]
• Weizhou Wang and Pavel Hobza*
  Application of Berlin's Theorem to Bond-Length Changes in Isolated Molecules and Red- and Blue-Shifting H-Bonded Clusters
  2008, Vol. 73, Issue 6-7, pp. 862–872 [Abstract]
• Jan Řezáč and Pavel Hobza*
  Correlation Between the Thermodynamic Stability of DNA Duplexes and the Interaction and Solvation Energies of DNA Building Blocks
  2008, Vol. 73, Issue 2, pp. 161–174 [Abstract]
• Pavel Hobza*, Rudolf Zahradník and Klaus Müller-Dethlefs*
  The World of Non-Covalent Interactions: 2006
  2006, Vol. 71, Issue 4, pp. 443–531 [Abstract] [Full text pdf]
• Jindřich Fanfrlík, Jaroslav Rejnek, Michal Hanus and Pavel Hobza*
  Hydration Gibbs Energies of Nucleic Acid Bases Determined by Gibbs Energy Perturbation, Continuous and Hybrid Approaches
  2005, Vol. 70, Issue 11, pp. 1756–1768 [Abstract]
• Rudolf Zahradník, Martin Srnec and Zdeněk Havlas*
  Electronic Spectra of Conjugated Polyynes, Cumulenes and Related Systems: A Theoretical Study
  2005, Vol. 70, Issue 5, pp. 559–578 [Abstract]
• Daniel Svozil*, Pavel Jungwirth and Zdeněk Havlas
  Electron Binding to Nucleic Acid Bases. Experimental and Theoretical Studies. A Review
  2004, Vol. 69, Issue 7, pp. 1395–1428 [Abstract]
• Zdeněk Havlas*, Mojmír Kývala and Josef Michl
  Spin-Orbit Coupling in Biradicals. 4. Zero-Field Splitting in Triplet Nitrenes, Phosphinidenes, and Arsinidenes
  2003, Vol. 68, Issue 12, pp. 2335–2343 [Abstract]
• Jiří Šponer* and Pavel Hobza*
  Molecular Interactions of Nucleic Acid Bases. A Review of Quantum-Chemical Studies
  2003, Vol. 68, Issue 12, pp. 2231–2282 [Abstract]
• Zdeněk Havlas* and Hans Bock
  Enhanced Long-Range Si···N Interactions in Organosilicon Cations. A Theoretical Study
  2001, Vol. 66, Issue 3, pp. 473–482 [Abstract]
• Josef Růžička, Ludvík Streinz*, David Šaman, Zdeněk Havlas, Zdeněk Wimmer, Marie Zarevúcka, Bohumír Koutek and Ladislav Lešetický
  Chlorofluoroacetic Acid as a Highly Versatile Derivatizing Agent: Assignment of Stereochemistry to Esters of Chiral Alcohols
  2000, Vol. 65, Issue 5, pp. 695–707 [Abstract]
• Pavel Vlček, Zdeněk Havlas* and Zdeněk Pavlíček
  Are 1,4-Dihydropyrazines Antiaromatic? Ab initio Study of 1,4-Dihydropyrazines and Their Tetrahydro Derivatives
  1999, Vol. 64, Issue 4, pp. 633–648 [Abstract]
• Zdeněk Havlas and Josef Michl
  Spin-Orbit Coupling in Biradicals. 3. Heavy Atom Effects in Carbenes
  1998, Vol. 63, Issue 9, pp. 1485–1497 [Abstract]
• Pavel Hobza and Zdeněk Havlas
  Counterpoise-Corrected Potential Energy Surfaces of Simple Hydrogen-Bonded Systems
  1998, Vol. 63, Issue 9, pp. 1343–1354 [Abstract]
• Zdeněk Havlas and Hans Bock
  Bare Molecular Anions of Unsaturated Hydrocarbons: Density Functional Charge and Spin Distributions Based on Their Single Crystal Structures
  1998, Vol. 63, Issue 8, pp. 1245–1263 [Abstract]
• Hubert Hřebabecký, Miloš Buděšínský, Milena Masojídková, Zdeněk Havlas and Antonín Holý
  1-(3,5-O-Alkylidene-2-deoxy-4-C-hydroxymethyl-α-L-threo-pentofuranosyl)uracils
  1997, Vol. 62, Issue 6, pp. 957–970 [Abstract]
• Libuše Šroubková, Václav Horák and Rudolf Zahradník
  Is a Gas-Phase Cannizzaro-Type Reaction Perspective?
  1997, Vol. 62, Issue 2, pp. 147–153 [Abstract]
• Daniel Alexander, Petr Holý, Pavel Fiedler, Zdeněk Havlas and Jiří Závada
  Symmetrical Tris(4,6-diamino-5-methylene-2-pyrimidones): New Building Blocks for Self-Assembly of Hollow Spherical Supramolecules Locked by Hydrogen Bonds
  1996, Vol. 61, Issue 10, pp. 1464–1472 [Abstract]
• Rudolf Zahradník, Pavel Hobza, Blanka Wichterlová and Jiří Čejka
  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
  1993, Vol. 58, Issue 10, pp. 2474–2488 [Abstract]
• Pavel Hobza and Rudolf Zahradník
  World of van der Waals Species
  1993, Vol. 58, Issue 7, pp. 1465–1475 [Abstract]
• Ladislav Češpiva, Vlasta Bonačič-Koutecký, Jaroslav Koutecký, Per Jensen, Vojtěch Hrouda, Petr Čársky, Vladimír Špirko and Pavel Hobza
  Ab initio Calculations of the Rotation-Vibration Spectrum of Na₃⁺
  1993, Vol. 58, Issue 1, pp. 24–28 [Abstract]
• Rudolf Zahradník
  Properties and Reactivity of First and Second Row Hydrides. IV. Interactions Between Hydrides and Their Radical Ions
  1993, Vol. 58, Issue 1, pp. 1–10 [Abstract]
• Pavel Hobza, Heinrich L. Selzle and Edward W. Schlag
  High Level ab initio Calculations on Acetylene Dimer - A Prototype for Estimation of the Accuracy of the Benzene Dimer Stabilization Energy
  1992, Vol. 57, Issue 6, pp. 1186–1190 [Abstract]
• Rudolf Zahradník, Ota Brázda and B. Andes Hess, Jr.
  Beryllium and magnesium hydroxides and fluorides
  1991, Vol. 56, Issue 4, pp. 721–726 [Abstract]
• Rudolf Zahradník and B. Andes Hess, Jr.
  Can fluorosyl hydride be formed or even prepared?
  1990, Vol. 55, Issue 4, pp. 890–895 [Abstract]
• Rudolf Zahradník, Zdeněk Havlas, B. Andes Hess, Jr. and Pavel Hobza
  Properties and reactivity of first and second row hydrides. Introductory remarks, isomerizations, and inversion barriers of the AH₂, AH₃, AH₄ and related systems
  1990, Vol. 55, Issue 4, pp. 869–889 [Abstract]
• Zdeněk Herman and Rudolf Zahradník
  Calculation of reaction energies for ion-molecule processes of first-row ions and their hydrides
  1989, Vol. 54, Issue 11, pp. 2910–2918 [Abstract]
• Pavel Hobza and Paul von Ragué Schleyer
  On the nature of the bonding in X-Be-O molecules (X = He, Ne, Ar)
  1988, Vol. 53, Issue 10, pp. 2230–2238 [Abstract]
• Petr Pracna and Zdeněk Havlas
  Ab initio study of the anharmonic properties of dipole moment functions of ammonia and the oxonium ion
  1988, Vol. 53, Issue 10, pp. 2175–2190 [Abstract]
• František Tureček, Libor Brabec, Tomáš Vondrák, Vladimír Hanuš, Josef Hájíček and Zdeněk Havlas
  Sulfenic acids in the gas phase. Preparation, ionization energies and heats of formation of methane-, ethene-, and benzenesulfenic acid
  1988, Vol. 53, Issue 9, pp. 2140–2158 [Abstract]
• Pavel Hobza and Camille Sandorfy
  On the change of the order od stability of DNA base pairs as a result of the methylation of guanine
  1988, Vol. 53, Issue 9, pp. 1943–1945 [Abstract]
• Petr Kyselka, Zdeněk Havlas and Ivo Sláma
  Ion solvation in mixed solvents. An ab initio study
  1987, Vol. 52, Issue 1, pp. 14–21 [Abstract]
• Petr Kyselka, Zdeněk Havlas and Ivo Sláma
  Ion solvation by dipolar aprotic solvents. An ab initio study
  1987, Vol. 52, Issue 1, pp. 6–13 [Abstract]
• Ivan Bašnák, Jiří Farkaš, Jaroslav Zajíček and Zdeněk Havlas
  Synthesis of anomeric 5-cyclopropyl-2'-deoxyuridines and ¹H NMR spectroscopic study of their conformation
  1986, Vol. 51, Issue 8, pp. 1764–1771 [Abstract]
• Petr Kyselka, Zdeněk Havlas and Ivo Sláma
  Solvation of ions by dipolar aprotic solvents and water. A CNDO/2 study
  1985, Vol. 50, Issue 11, pp. 2493–2508 [Abstract]
• Joachim Sauer, Petr Čársky and Rudolf Zahradník
  INDO/S calculations on simple silicon compounds and some silicon organic molecules
  1982, Vol. 47, Issue 4, pp. 1149–1168 [Abstract]
• Jiří Dolanský, Stanislav Heřmánek and Rudolf Zahradník
  Electronic structure and ¹¹B-NMR spectra of nine-vertex heteroboranes: 4-CB₈H₁₄, 4-NB₈H₁₃, 4-SB₈H₁₂ and 4,6-C₂B₇H₁₃
  1981, Vol. 46, Issue 10, pp. 2479–2493 [Abstract]
• Vladimír Král, Zdeněk Arnold and Zdeněk Havlas
  Semiempirical and ab initio study of the nature of the C-S bond in sulfonium ylides
  1981, Vol. 46, Issue 4, pp. 883–891 [Abstract]
• Zdeněk Havlas, Miroslava Synáčková, Hubert Hřebabecký, Jiří Farkaš and Jiří Beránek
  NMR and quantum chemical study of empiric 2',3'-cyclic sulphites of nucleosides
  1981, Vol. 46, Issue 2, pp. 400–408 [Abstract]
• Boris F. Minaev and Rudolf Zahradník
  Calculations of quartet state spectra for diatomic species by INDO CI method including spin-orbit coupling perturbation
  1981, Vol. 46, Issue 1, pp. 179–193 [Abstract]
• Miroslav Urban, Soňa Hrivnáková and Pavel Hobza
  Ab initio study of the (BH)₂ dimer
  1980, Vol. 45, Issue 12, pp. 3270–3282 [Abstract]
• Pavel Hobza, Jiří Pancíř and Rudolf Zahradník
  Nature of stationary points on CNDO/2 energy hypersurfaces of van der Waals molecules formed by polar molecules
  1980, Vol. 45, Issue 5, pp. 1323–1330 [Abstract]
• Zdeněk Havlas and Petr Maloň
  Molecular geometries - Accuracy test of the PCILO method
  1980, Vol. 45, Issue 2, pp. 321–329 [Abstract]
• Pavel Hobza, Petr Čársky and Rudolf Zahradník
  The dimer (HCl)₂: Stationary points on the SCF 4-31G energy hypersurface and the role of entropy in the dimer formation
  1979, Vol. 44, Issue 12, pp. 3458–3463 [Abstract]
• Dietmar Heidrich, Pavel Hobza, Petr Čársky and Rudolf Zahradník
  Effect of correlation energy on the stability of classical and nonclassical structures of protonated benzene
  1978, Vol. 43, Issue 11, pp. 3020–3023 [Abstract]
• Petr Čársky, Rudolf Zahradník, Miroslav Urban and Vladimír Kellӧ
  Ab initio calculations on the equilibrium constant of the reaction NH₂^- + H₂ ⇌ NH₃ + H^- by the SCF and many-body Rayleigh-Schrӧdinger perturbation theory
  1978, Vol. 43, Issue 8, pp. 1965–1973 [Abstract]
• Nguyen Duc Thang, Pavel Hobza, Jiří Pancíř and Rudolf Zahradník
  Semiempirical energy hypersurface of the formaldehyde-water complex and methyl derivatives thereof
  1978, Vol. 43, Issue 5, pp. 1366–1374 [Abstract]
• Zdeněk Havlas, Pavel Hobza and Rudolf Zahradník
  An attempt to construct a hybrid intermolecular potential
  1978, Vol. 43, Issue 5, pp. 1356–1365 [Abstract]
• Pavel Hobza, Petr Čársky and Rudolf Zahradník
  Semiempirical EPCE-F2σ correlation energies for Van der Waals complexes and energies of reaction
  1978, Vol. 43, Issue 3, pp. 676–680 [Abstract]
• Pavel Hobza, Karel Boček, Hans-Jörg Hofmann and Zdeněk Slanina
  Gas phase and liquid phase hydration of methanol: Enthalpy and entropy calculations
  1978, Vol. 43, Issue 3, pp. 665–675 [Abstract]