Jaguar

Rapid ab initio electronic structure package

Below are selected publications from 2004; please check here to cite the use of Jaguar

  •   ö  Rim, K.T.; Muller,T.; Fitts, J.P.; Adib, K.; Camillone, N.; Osgood, R.M.; Batista, E. R.; Friesner, R. A. ; Joyce, S. A.; Flynn, G. W., "Scanning tunneling microscopy and theoretical study of competitive reactions in the dissociative chemisorption of CCl4 on iron oxide surfaces," J. Phys. Chem. B., 2004, 108, 16753–16760
  •   ö  Dukovic, G.; White, B. E.; Zhou, Z. Y.; Wang, F.; Jockusch, S.; Steigerwald, M. L.; Heinz, T. F.; Friesner, R. A.; Turro, N. J.; Brus, L. E., "Reversible surface oxidation and efficient luminescence quenching in semiconductor single-wall carbon nanotubes," J. Am. Chem. Soc., 2004, 126, 15269–15276
  •   ö  Zhou, Z.; Steigerwald, M.; Hybertsen, M.; Brus, L.; Friesner, R. A., "Electronic Structure of Tubular Aromatic Molecules derived from the Metallic (5,5) Armchair Single Wall Carbon Nanotube," J. Am. Chem. Soc., 2004, 126, 3597–3607
  •   ö  Kaminski, G. A.; Stern, H. A.; Berne, B. J.; Friesner, R. A., "Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from Ab Initio Quantum Chemistry," J. Phys. Chem. A, 2004, 108, 621–627
  • ö indicates papers (co)authored by Schrödinger scientist(s).
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