Collect. Czech. Chem. Commun. 1978, 43, 1956-1964

Effect of hydration on hydrogen bond in Li+···H2O···OH-. Ab initio SCF calculations

Ivan Černušák and Miroslav Urban

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]
  • Ivan Černušák*, Jozef Federič, Pavel Jungwirth and Milan Uhlár
    Effects of micro-hydration in proton transfer from H2S·NO+ complex to water: Ab initio and molecular dynamics study
    2011, Vol. 76, Issue 5, pp. 585–603 [Abstract]
  • Katarína Mečiarová, Laurent Cantrel and Ivan Černušák*
    Thermodynamic Data of Iodine Reactions Calculated by Quantum Chemistry. Training Set of Molecules
    2008, Vol. 73, Issue 10, pp. 1340–1356 [Abstract]
  • Milan Uhlár and Ivan Černušák*
    Gas-Phase Clustering of NO+ with H2S and H2O
    2007, Vol. 72, Issue 8, pp. 1122–1138 [Abstract]
  • Ivan Černušák*, Martina Čukovičová, Alexandra A. Asiama, Susan K. Gregurick, Paul A. Hoover, Sarah C. Tsay and Joel F. Liebman*
    The Absolute Entropies of Alkali Metal Borides. Simple Patterns and High-Level Calculations
    2007, Vol. 72, Issue 2, pp. 269–277 [Abstract]
  • Filip Holka, Pavel Neogrády, Miroslav Urban* and Josef Paldus
    Hartree-Fock Stability and Broken Symmetry Solutions of O2- and S2- Anions in External Confinement
    2007, Vol. 72, Issue 2, pp. 197–222 [Abstract]
  • Miroslav Medveď*, Ivan Černušák, Stanislav Kedžuch and Jozef Noga
    Electric Properties of Cyanoborane Isomers
    2005, Vol. 70, Issue 8, pp. 1055–1081 [Abstract]
  • Pavel Neogrády, Péter G. Szalay, Wolfgang P. Kraemer and Miroslav Urban*
    Coupled-Cluster Study of Spectroscopic Constants of the Alkali Metal Diatomics: Ground and the Singlet Excited States of Na2, NaLi, NaK, and NaRb
    2005, Vol. 70, Issue 7, pp. 951–978 [Abstract]
  • Ivan Černušák*, Susan K. Gregurick, Marjorie Roswell, Carol A. Deakyne, H. Donald Brooke Jenkins and Joel F. Liebman*
    Additivity of Absolute Entropies
    2004, Vol. 69, Issue 1, pp. 213–230 [Abstract]
  • Juraj Raab, Andrej Antušek, Stanislav Biskupič and Miroslav Urban*
    A Coupled Cluster Study of van der Waals Interactions of the He Atom with CN, NO and O2 Radicals
    2004, Vol. 69, Issue 1, pp. 189–212 [Abstract]
  • Ivan Černušák, Vladimir Kellö* and Andrzej J. Sadlej
    Standardized Medium-Size Basis Sets for Calculations of Molecular Electric Properties: Group IIIA
    2003, Vol. 68, Issue 2, pp. 211–239 [Abstract]
  • Ivan Černušák*, Alena Zavažanová, Juraj Raab and Pavel Neogrády
    Group IIIa Hydrides XH2 and XH2- (X = B, Al, Ga): Electron Affinities and Singlet-Triplet Splittings Revisited
    2003, Vol. 68, Issue 1, pp. 75–88 [Abstract]
  • Miroslav Urban, Pavel Neogrády, Juraj Raab and Geerd H. F. Diercksen
    Accuracy Assessment of the ROHF-CCSD(T) Calculationsof Dipole Moments of Small Radicals
    1998, Vol. 63, Issue 9, pp. 1409–1430 [Abstract]
  • Ivan Černušák and Miroslav Urban
    Effect of electron correlation on SN2 activation barriers. Fourth-order MBPT calculations
    1988, Vol. 53, Issue 10, pp. 2239–2249 [Abstract]
  • Ivan Černušák and Miroslav Urban
    Monte Carlo calculations of solvent effect in the reaction F- + CH3F = F...CH3....F-
    1984, Vol. 49, Issue 8, pp. 1854–1868 [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]
  • 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]