Peter R. Tentscher - Aquatic and Computational Chemistry

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Peer-reviewed publications

  1. Suman Kharel, Peter R.Tentscher, and Kai Bester Sci. Tot. Env., 2022, 845, 157259 Open Access at Elsevier
    Further transformation of the primary ozonation products of tramadol- and venlafaxine N-oxide: Mechanistic and structural considerations.
  2. P.R. Tentscher, B.I. Escher, R. Schlichting, M. König, N. Bramaz, K. Schirmer, and U. von Gunten Water Res., 2021, 202, 117415 Open Access at Elsevier
    Toxic effects of substituted p-benzoquinones and hydroquinones in in vitro bioassays are altered by reactions with the cell assay medium.
  3. A. Tekle-Röttering, S. Lim, E. Reisz, H.V. Lutze, K. Kerpen, M.S. Abdighahroudi, S. Willach, L. Wiegand, W. Schmidt, P.R. Tentscher, D. Rentsch, C.S. McArdell, T.C. Schmidt, and U. von Gunten, Environ. Sci.: Water Res. Technol., 2020, 6, pp 976-992 Open Access at RSC
    Reactions of pyrrole, imidazole, and pyrazole with ozone: kinetics and mechanisms.
  4. P.R. Tentscher, M. Lee, and U. von Gunten, Acc. Chem. Res., 2019, 52 (3), pp 605-614 Full Text at ACS
    Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms.
  5. D. Trogolo, J.S. Arey, and P.R. Tentscher, J. Phys. Chem. A, 2019, 123 (2), pp 517–536 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.
  6. P.R. Tentscher, M. Bourgin, and U. von Gunten, Environ. Sci. Technol., 2018, 52 (8), pp 4763-4773 Open Access at ACS
    Ozonation of substituted model phenols yields toxic p-benzoquinones and other α,β-unsaturated compounds.
  7. 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
    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.
  8. 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
    Exploring the Aqueous Vertical Ionization of Organic Molecules by Molecular Simulation and Liquid Microjet Photoelectron Spectroscopy.
  9. P.R. Tentscher and J.S. Arey, J. Phys. Chem. A, 2013, 117 (47), pp 12560–12568 Open Access at ACS
    On the Nature of Interactions of Radicals with Polar Molecules.
  10. P.R. Tentscher, S. Eustis, K. McNeill and J.S. Arey., Chem. Eur. J., 2013, 19 (34), pp 11216–11223 Open Access at Wiley
    Aqueous oxidation of sulfonamide antibiotics: Aromatic nucleophilic substitution of an aniline radical cation.
  11. P.R. Tentscher and J.S. Arey., J. Chem. Theory Comput., 2013, 9 (3), pp 1568-1579 Open Access at ACS
    Binding in binary radical-solvent complexes: Benchmark energies, binding motives, and performance of DFT methods.
  12. 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
    Reactivity of BrCl, Br2, BrOCl, Br2O and HOBr toward dimethenamid in solutions of bromide+aqueous free chlorine.
  13. P.R. Tentscher, J.S. Arey, J. Chem. Theory Comput., 2012, 8 (6), pp 2165–2179 Open Access at ACS
    Geometries and vibrational frequencies of small radicals: Performance of coupled cluster and more approximate methods.
  14. M. N. Bravin, P. Tentscher, J. Rose and P. Hinsinger, Environ. Sci. Technol., 2009, 43 (15), pp 5686–5691 Full text at ACS
    Rhizosphere pH gradient controls copper availability in a strongly acidic soil.
  15. 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
    Carbon, hydrogen, and nitrogen isotope fractionation during light-induced transformations of atrazine.