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Department of Chemistry Jürg Hutter

Publications 1988-1996


  • Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient-corrected density functionals,
    M. Sprik, J. Hutter, and M. Parrinello; J. Chem. Phys. 105, 1142-1152 (1996) On-line link
  • Non empirical calculations of a hydrated RNA duplex,
    J. Hutter, P. Carloni, and M. Parrinello; J. Am. Chem. Soc. 118, 8710-8712 (1996) On-line link
  • A First Principles investigation of the Structure of a Bacteriochlorophyll Crystal,
    M. Marchi, J. Hutter, and M. Parrinello; J. Am. Chem. Soc. 118, 7847-7848 (1996) On-line link
  • Separable Dual-Space Gaussian Pseudopotentials,
    S. Goedecker, M. Teter, and J. Hutter; Phys. Rev. B 54, 1703-1710 (1996) On-line link
  • Response function basis sets: Application to density functional calculations,
    G. Lippert, J. Hutter, P. Ballone, and M. Parrinello; J. Phys. Chem. 100, 6231-6235 (1996) On-line link


  • Carboplatin versus cisplatin: density functional approach to their molecular properties,
    E. Tornaghi, W. Andreoni, P. Carloni, J. Hutter, and M. Parrinello; Chem. Phys. Lett. 246, 469-474 (1995) On-line link
  • Integrating the Car-Parrinello equations: III. Techniques for ultrasoft pseudopotentials,
    J. Hutter, M. Tuckerman, and M. Parrinello; J. Chem. Phys. 102, 859-871 (1995) On-line link
  • Density functional study of small aqueous Be2+ clusters,
    D. Marx, J. Hutter, and M. Parrinello; Chem. Phys. Lett. 241, 457 (1995) On-line link
  • The Molecular and Electronic Structure of s-tetrazine in the Ground and First Excited State: A Theoretical Investigation,
    M. Schütz, J. Hutter, and H. P. Lüthi; J. Chem. Phys. 103, 7048-7057 (1995) On-line link
  • Structure and Bonding in Cisplatin and other Pt(II) Complexes,
    P. Carloni, W. Andreoni, J. Hutter, A. Curioni, P. Giannozzi, and M. Parrinello; Chem. Phys. Lett. 234, 50-56 (1995) On-line link
  • C61H2 in Molecular and Solid Phases: Density-Functional approach to Structural and Electronic Properties,
    A. Curioni, P. Giannozzi, J. Hutter, and W. Andreoni; J. Phys. Chem. 99, 4008-4014 (1995) On-line link


  • Ab initio molecular dynamics study of 1,3,5-trioxane and 1,3-dioxolane protolysis,
    A. Curioni, W. Andreoni, J. Hutter, H. Schiffer, and M. Parrinello; J. Am. Chem. Soc. 116, 11251-11255 (1994) On-line link
  • Exponential Transformation of Molecular Orbitals,
    J. Hutter, M. Parrinello, and S. Vogel; J. Chem. Phys. 101, 3862-3865 (1994) On-line link
  • Electronic Structure Optimisation in Plane-Wave-Based Density Functional Calculations by Direct Inversion in the Iterative Subspace,
    J. Hutter, H.P. Lüthi, and M. Parrinello; Comput. Mat. Sci., 2, 244-248 (1994) On-line link
  • The Molecular Structure of C6: A Theoretical Investigation,
    J. Hutter and H.P. Lüthi; J. Chem. Phys., 101, 2213-2216 (1994)On-line link
  • Structures and Vibrational Frequencies of the Carbon Molecules C2- C18 Calculated by Density Functional Theory,
    J. Hutter, H.P. Lüthi, and F. Diederich; J. Am. Chem. Soc. 116, 750-756 (1994) On-line link

Up to 1993

  • The structure of n-fold negatively charged C60 (n=1,2,...,6),
    J. Hutter and H.P. Lüthi; Int. J. Quantum Chem. 46, 81-86 (1993) On-line link
  • Third Order Methods for Molecular Geometry Optimisations,
    S. Vogel, T.H. Fischer, J. Hutter, and H.P. Lüthi; Int. J. Quantum Chem. 45, 679-688 (1993) On-line link
  • Direct SCF Structure Optimisation of Large Molecules on Networks of Workstations,
    S. Vogel, J. Hutter, T.H. Fischer, and H.P. Lüthi; Int. J. Quantum Chem. 45, 665-678 (1993) On-line link
  • Nonlinear Optics of Quantum-Confined Structures, Including Quantum Wells and Semiconductor-Doped Glasses,
    Contemporary Nonlinear Optics, Eds. G. V. Agrawal and R. W. Boyd, Academic Press, New York 1991
    C. Flytzanis and J. Hutter
  • Impact of Electron Confinement on Optical Nonlinearities,
    in Nonlinear Optical Properties of Organic Molecules and Polymers, NATO ASI SER., SER. E, Ed. J. Kajzar, Kluwer, Amsterdam 1991
    J. Hutter and C. Flytzanis
  • Ab initio CI Calculation of the Electronic States of HOOH : Oscillator Strengths and Optical Rotatory Strength,
    J. Hutter, H. P. Lüthi, and T.-K. Ha; J. Mol. Struc. (Theochem) 234, 515-523 (1991) On-line link
  • Theoretical and Computational Aspects of the Nonlinear Optical Properties of Molecules and Molecular Clusters,
    G. H. Wagnière and J. Hutter; J. Opt. Soc. Am. B 6, 693-702 (1989) On-line link
  • Second Harmonic Generation in Quinquethienyl Monolayers,
    G.Marowsky, R. Steinhoff, L. F. Chi, J. Hutter, and G. Wagnière; Physical Review B 38, 6274-6278 (1988)On-line link
  • Nonlinear Optical Properties of Organic Molecules : A Theoretical Study with Semi-Empirical Methods,
    J. Hutter and G. H. Wagnière; J. Mol. Struc. 175, 159-164 (1988) On-line link

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