A SCRF-CNDO/2 study on proton conductivity mechanisms in hydronium perchlorate. Towards a quantum chemical representation of defects and impurities in crystals

This publication has 42 references indexed in Scilit:

• An inhomogeneous self-consistent reaction field theory of protein core effects. Towards a quantum scheme for describing enzyme reactions
  The Journal of Chemical Physics, 1981
• Nonempirical molecular orbital calculations for hydrogen bonded molecular solids: Molecular dipole and quadrupole moments for solid HF and HCl
  The Journal of Chemical Physics, 1981
• Calculation of Coulombic energy for molecular crystals
  Acta Crystallographica Section A, 1979
• Determination of the charge distribution in nonmetallic crystals. I. Theory and application to tetrahedrally coordinated solids
  International Journal of Quantum Chemistry, 1978
• Environmental effects on H-bond potentials: A SCRF MO CNDO/2 study of some model systems
  Journal of Theoretical Biology, 1978
• Semi-empirical calculations on the structure of the oxonium ion in various crystal sites and relative acidity scale
  Theoretical Chemistry Accounts, 1976
• Coulomb Potential in Ionic Crystals by Direct Summation
  The Journal of Chemical Physics, 1972
• Polarisabilité électronique des ions dans des cristaux uniaxes. I. système trigonal
  Journal de Physique, 1972
• Gaussian orbital calculations of solids. Crystalline lithium hydride
  Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1972
• Determination of Parameters of the Rotational Dynamics of the Groups NH₄ in NH₄ClO₄ and H₃O in H₃OClO₄ by Inelastic Scattering of Neutrons
  Physica Status Solidi (b), 1965