Publications 1997-1999

1999

  • A hybrid method for solutes in complex solvents: Density functional theory with empirical force fields,
    M. Eichinger, P. Tavan, J. Hutter and M. Parrinello; J. Chem. Phys. 110, 10452-10467 (1999) On-line link
  • The nature of the hydrated excess proton in water,
    D. Marx, M.E. Tuckerman, J. Hutter and M. Parrinello; Nature 397, 601-604 (1999) On-line link
  • The Gaussian and Augmented-Plane-Wave Density Functional Method,
    G. Lippert, J. Hutter and M. Parrinello; Theor. Chem. Accounts 103, 124-140 (1999) On-line link

1998

  • Grid-free DFT implementation of local and gradient-corrected XC functionals,
    G. Berghold, J. Hutter and M. Parrinello; Theor. Chem. Accounts 99, 344-346 (1998) On-line link
  • Molecular dynamics in low-spin excited states,
    I. Frank, J. Hutter, D. Marx and M. Parrinello; J. Chem. Phys. 108, 4060-4069 (1998) On-line link
  • Understanding the nature of water bound to solid acid surfaces: Ab initio simulation on HSAPO-34,
    V. Termath, F. Haase, J. Sauer, J. Hutter and M. Parrinello; J. Am. Chem. Soc. 120, 8512-8516 (1998) On-line link
  • CO Oxidation on Pt(111): An Ab Initio Density Functional Theory Study,
    A. Alavi, Peijun Hu, T. Deutsch, P.L. Silvestrelli and J. Hutter; Phys. Rev. Lett. 80, 3650-3653 (1998) On-line link
  • A Comparative Study of O2, CO and NO Binding to Iron-Porphyrin,
    C. Rovira, K. Kunc, J. Hutter, P. Ballone and M. Parrinello; Int. J. Quantum Chem. 69, 31-35 (1998) On-line link
  • Relativistic separable dual-space Gaussian pseudopotentials from H to Rn,
    C. Hartwigsen, S. Goedecker and J. Hutter; Phys. Rev. B 58, 3641-3662 (1998) On-line link

1997

  • A hybrid Gaussian and plane wave density functional scheme,
    G. Lippert, J. Hutter, and M. Parrinello; Mol. Phys. 92, 477-488 (1997) On-line link
  • Density functional theory-based molecular dynamics simulation of acid-catalyzed chemical reactions in liquid trioxane,
    A. Curioni, M. Sprik, W. Andreoni, H. Schiffer, J. Hutter, and M. Parrinello; J. Am. Chem. Soc. 119, 7218-7229 (1997) On-line link
  • Equilibrium geometries and electronic structure of iron-porphyrin complexes: a density functional study,
    C. Rovira, K. Kunc, J. Hutter, P. Ballone, and M. Parrinello; J. Phys. Chem. A 101, 8914-8925 (1997) On-line link
  • Density functional study of structure and bonding in lithium clusters Lin; and their oxides LinO,
    R.O. Jones, A.I. Lichtenstein, and J. Hutter; J. Chem. Phys. 106, 4566-4574 (1997) On-line link
  • Ab Initio Molecular Dynamics Simulation of Methanol Adsorbed in Chabazite,
    F. Haase, J. Sauer, and J. Hutter; Chem. Phys. Lett. 266, 397-402 (1997) On-line link