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Peer-reviewed publications

  • Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms.
    P.R. Tentscher, M. Lee, and U. von Gunten, Acc. Chem. Res., 2019, 52 (3), pp 605-614 Full Text at ACS
  • Gas phase ozone reactions with a structurally diverse set of molecules: barrier heights and reaction energies evaluated by coupled cluster and density functional calculations.
    D. Trogolo, J.S. Arey, and P.R. Tentscher, J. Phys. Chem. A, 2019, 123 (2), pp 517–536 Full Text at ACS
  • Ozonation of substituted model phenols yields toxic p-benzoquinones and other α,β-unsaturated compounds.
    P.R. Tentscher, M. Bourgin, and U. von Gunten, Environ. Sci. Technol., 2018, 52 (8), pp 4763-4773 Open Access at ACS
  • Explicit solvent simulations of the aqueous oxidation potential and aqueous reorganization energy for neutral organic compounds: Gas phase, linear solvent response, and non-linear response contributions.
    J.J. Guerard, P.R. Tentscher, M. Seijo and J.S. Arey, Phys. Chem. Chem. Phys. 2015 17 (22), pp 14811-14826 Open Access at RSC
  • Exploring the Aqueous Vertical Ionization of Organic Molecules by Molecular Simulation and Liquid Microjet Photoelectron Spectroscopy.
    P.R. Tentscher, R. Seidel, B. Winter, J.J. Guerard, and J.S. Arey, J. Phys. Chem. B, 2015, 119 (1), pp 238–256 Open Access at ACS
  • On the Nature of Interactions of Radicals with Polar Molecules.
    P.R. Tentscher and J.S. Arey, J. Phys. Chem. A, 2013, 117 (47), pp 12560–12568 Open Access at ACS
  • Aqueous oxidation of sulfonamide antibiotics: Aromatic nucleophilic substitution of an aniline radical cation.
    P.R. Tentscher, S. Eustis, K. McNeill and J.S. Arey., Chem. Eur. J., 2013, 19 (34), pp 11216–11223 Open Access at Wiley
  • Binding in binary radical-solvent complexes: Benchmark energies, binding motives, and performance of DFT methods.
    P.R. Tentscher and J.S. Arey., J. Chem. Theory Comput., 2013, 9 (3), pp 1568-1579 Open Access at ACS
  • Reactivity of BrCl, Br2, BrOCl, Br2O and HOBr toward dimethenamid in solutions of bromide+aqueous free chlorine.
    J.D. Sivey, J.S. Arey, P.R. Tentscher and A.L. Roberts, Environ. Sci. Technol., 2013, 47 (3), pp 1330-1338 Open Access at ACS
  • Geometries and vibrational frequencies of small radicals: Performance of coupled cluster and more approximate methods.
    P.R. Tentscher, J.S. Arey, J. Chem. Theory Comput., 2012, 8 (6), pp 2165–2179 Open Access at ACS
  • Rhizosphere pH gradient controls copper availability in a strongly acidic soil.
    M. N. Bravin, P. Tentscher, J. Rose and P. Hinsinger, Environ. Sci. Technol., 2009, 43 (15), pp 5686–5691 Full text at ACS
  • Carbon, hydrogen, and nitrogen isotope fractionation during light-induced transformations of atrazine.
    A.E. Hartenbach, T.B. Hofstetter, P.R. Tentscher, S. Canonica, M. Berg and R.P. Schwarzenbach, Environ. Sci. Technol., 2008, 42 (21), pp 7751–7756 Full Text at ACS