Publications

Recent Papers

For complete list of papers click here…

  • Rosado-Reyes, C.M., Tsang, W., Alecu, I.M., Merchant, S.S., Green, W.H.. Dehydration of isobutanol and the elimination of water from fuel alcohols. Journal of Physical Chemistry A 117(31). 6724-6736. (2013). Link
  • Allen, J.W., Green, W.H., Li, Y., Guo, H., Suleimanov, Y.V.. Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 = CH3 + H2O. Journal of Chemical Physics 138(22). (2013). Link
  • Li, Y., Suleimanov, Y.V., Li, J., Green, W.H., Guo, H.. Rate coefficients and kinetic isotope effects of the X + CH4 ? CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics. Journal of Chemical Physics 138(9). (2013). Link
  • Suleimanov, Y.V., Allen, J.W., Green, W.H.. RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics. Computer Physics Communications 184(3). 833-840. (2013). Link
  • Yang, K.R., Jalan, A., Green, W.H., Truhlar, D.G.. Which Ab initio wave function methods are adequate for quantitative calculations of the energies of biradicals? the performance of coupled-cluster and multi-reference methods along a single-bond dissociation coordinate. Journal of Chemical Theory and Computation 9(1). 418-431. (2013). Link
  • Li, Y., Suleimanov, Y.V., Yang, M., Green, W.H., Guo, H.. Ring polymer molecular dynamics calculations of thermal rate constants for the O(3P) + CH4 ? OH + CH3 reaction: Contributions of quantum effects. Journal of Physical Chemistry Letters 4(1). 48-52. (2013). Link
  • Ates, A., Azimi, G., Choi, K.-H., Green, W.H., Timko, M.T.. The role of catalyst in supercritical water desulfurization. Applied Catalysis B: Environmental 147144-155. (2014). Link
  • Hansen, N., Merchant, S.S., Harper, M.R., Green, W.H.. The predictive capability of an automatically generated combustion chemistry mechanism: Chemical structures of premixed iso-butanol flames. Combustion and Flame 160(11). 2343-2351. (2013). Link
  • Jalan, A., Allen, J.W., Green, W.H.. Chemically activated formation of organic acids in reactions of the Criegee intermediate with aldehydes and ketones. Physical Chemistry Chemical Physics 15(39). 16841-16852. (2013). Link
  • Patwardhan, P.R., Timko, M.T., Class, C.A., Bonomi, R.E., Kida, Y., Hernandez, H.H., Tester, J.W., Green, W.H.. Supercritical water desulfurization of organic sulfides is consistent with free-radical kinetics. Energy and Fuels 27(10). 6108-6117. (2013). Link
  • Merchant, S.S., Zanoelo, E.F., Speth, R.L., Harper, M.R., Van Geem, K.M., Green, W.H.. Combustion and pyrolysis of iso-butanol: Experimental and chemical kinetic modeling study. Combustion and Flame 160(10). 1907-1929. (2013). Link
  • Jalan, A., Alecu, I.M., Meana-Paneda, R., Aguilera-Iparraguirre, J., Yang, K.R., Merchant, S.S., Truhlar, D.G., Green, W.H.. New pathways for formation of acids and carbonyl products in low-temperature oxidation: The Korcek decomposition of ?- ketohydroperoxides. Journal of the American Chemical Society 135(30). 11100-11114. (2013). Link
  • Liu, Z., Green, W.H.. Experimental investigation of sorbent for warm CO2 capture by pressure swing adsorption. Industrial and Engineering Chemistry Research 52(28). 9665-9673. (2013). Link
  • Magoon, G.R., Green, W.H.. Design and implementation of a next-generation software interface for on-the-fly quantum and force field calculations in automated reaction mechanism generation. Computers and Chemical Engineering 5235-45. (2013). Link
  • Jalan, A., West, R.H., Green, W.H.. An extensible framework for capturing solvent effects in computer generated kinetic models. Journal of Physical Chemistry B 117(10). 2955-2970. (2013). Link

Recent Graduate Theses

For complete list of graduate theses click here…

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