Collect. Czech. Chem. Commun. 1978, 43, 1366-1374
https://doi.org/10.1135/cccc19781366

Semiempirical energy hypersurface of the formaldehyde-water complex and methyl derivatives thereof

Nguyen Duc Thang, Pavel Hobza, Jiří Pancíř and Rudolf Zahradník

Individual author index pages


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]
  • 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]
  • 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]
  • Pavel Hobza and Zdeněk Havlas
    Counterpoise-Corrected Potential Energy Surfaces of Simple Hydrogen-Bonded Systems
    1998, Vol. 63, Issue 9, pp. 1343–1354 [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]
  • 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]
  • Jiří Pancíř and Ivana Haslingerová
    A topological quantum-chemical study of the chemisorption of carbon monoxide on the fcc (112) surfaces of Ni, Pt, Pd, Rh, and Ir
    1990, Vol. 55, Issue 8, pp. 1907–1919 [Abstract]
  • Jiří Pancíř, Ivana Haslingerová and Klára Kašová
    Topological study of the chemisorption of N2 on (112) stepped surfaces of Pt and Ir
    1990, Vol. 55, Issue 8, pp. 1896–1906 [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]
  • Jiří Pancíř and Ivana Haslingerová
    Adsorption of carbon monoxide on the iridium fcc (112) surface: Topological study
    1989, Vol. 54, Issue 3, pp. 566–571 [Abstract]
  • Helena Petrusová, Zdeněk Havlas, Pavel Hobza and Rudolf Zahradník
    A theoretical study on acetylene dimer, acetylene-s-tetrazine and acetylene-benzene associates
    1988, Vol. 53, Issue 11, pp. 2495–2502 [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]
  • Jiří Pancíř, Ivana Haslingerová and Petr Nachtigall
    Quantum chemical topological study of interaction of carbon monoxide on the Pd (112) surface
    1988, Vol. 53, Issue 9, pp. 2064–2072 [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]
  • 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]
  • 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]
  • Jiří Pancíř and Ivana Haslingerová
    Theoretical study of acetylene in the external electrical field
    1980, Vol. 45, Issue 9, pp. 2474–2480 [Abstract]
  • Jiří Pancíř
    Topological analysis of energy hypersurface
    1980, Vol. 45, Issue 9, pp. 2463–2473 [Abstract]
  • Jiří Pancíř
    Topological methods of quantum chemistry for a study of chemical reactivity
    1980, Vol. 45, Issue 9, pp. 2452–2462 [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]
  • 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]
  • 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]
  • Jiří Pancíř and Jan Kopecký
    Theoretical study of monooxygenase catalyzed oxidations and their models
    1978, Vol. 43, Issue 1, pp. 47–56 [Abstract]