Arvi Rauk

Overview

Best Publications

• A theoretical study of the ethylene-metal bond in complexes between copper(1+), silver(1+), gold(1+), platinum(0) or platinum(2+) and ethylene, based on the Hartree-Fock-Slater transition-state method

  Tom Ziegler;Arvi Rauk

  1546
  Citations

• Carbon monoxide, carbon monosulfide, molecular nitrogen, phosphorus trifluoride, and methyl isocyanide as .sigma. donors and .pi. acceptors. A theoretical study by the Hartree-Fock-Slater transition-state method

  Tom Ziegler;Arvi Rauk

  1388
  Citations

• On the calculation of multiplet energies by the hartree-fock-slater method

  Tom Ziegler;Arvi Rauk;Evert J. Baerends

  1212
  Citations

• The chemistry of Alzheimer's disease.

  Arvi Rauk

  584
  Citations

• On the calculation of bonding energies by the Hartree Fock Slater method

  Tom Ziegler;Arvi Rauk

  540
  Citations

• Orbital Interaction Theory of Organic Chemistry

  Arvi Rauk

  329
  Citations

• Electronic Structure and Inversion Barrier of Ammonia

  Arvi Rauk;Leland C. Allen;Enrico Clementi

  293
  Citations

• Radicals and Ions of Glycine: An ab Initio Study of the Structures and Gas-Phase Thermochemistry

  Dake Yu;Arvi Rauk;David A. Armstrong

  231
  Citations

• Why is the amyloid beta peptide of Alzheimer's disease neurotoxic?

  Arvi Rauk

  187
  Citations

• Molecular Dynamics Simulation of a Polyunsaturated Lipid Bilayer Susceptible to Lipid Peroxidation

  Michal Bachar;Patrick Brunelle;D. Peter Tieleman;Arvi Rauk

  181
  Citations

• C−H Bond Dissociation Energies of Alkyl Amines: Radical Structures and Stabilization Energies§

  D. D. M. Wayner;K. B. Clark;A. Rauk;D. Yu

  181
  Citations

• The electronic structures of tetrahedral oxo-complexes. The nature of the “charge transfer” transitions

  T. Ziegler;A. Rauk;E.J. Baerends

  177
  Citations

• Effects of Structure on αC−H Bond Enthalpies of Amino Acid Residues: Relevance to H Transfers in Enzyme Mechanisms and in Protein Oxidation†

  A. Rauk;D. Yu;J. Taylor;G. V. Shustov

  171
  Citations

• Oxidative Damage to and by Cysteine in Proteins: An ab Initio Study of the Radical Structures, C−H, S−H, and C−C Bond Dissociation Energies, and Transition Structures for H Abstraction by Thiyl Radicals

  A. Rauk;D. Yu;D. A. Armstrong

  159
  Citations

• Semiempirical calculation of barriers to pyramidal inversion for first- and second-row elements

  Arvi Rauk;Joseph D. Andose;Willis G. Frick;Reginald Tang

  155
  Citations

• Toward Site Specificity of Oxidative Damage in Proteins: C−H and C−C Bond Dissociation Energies and Reduction Potentials of the Radicals of Alanine, Serine, and Threonine ResiduesAn ab Initio Study

  A. Rauk;and D. Yu;D. A. Armstrong

  145
  Citations

• A theoretical study of the Edward–Lemieux effect (the anomeric effect). The stereochemical requirements of adjacent electron pairs and polar bonds

  Saul Wolfe;Arvi Rauk;Luis M. Tel;I. G. Csizmadia

  141
  Citations

• Entropies in Solution from Entropies in the Gas Phase

  Bonnie O. Leung;Darren L. Reid;David A. Armstrong;Arvi Rauk

  141
  Citations

• Hydrogen bonding and internal rotation barriers of glycine and its zwitterions (hypothetical) in the gas phase

  Dake Yu;David A. Armstrong;Arvi Rauk

  139
  Citations

• Molecular dynamics study of the beta amyloid peptide of Alzheimer's disease and its divalent copper complexes.

  Duilio F. Raffa;Arvi Rauk

  116
  Citations