Papers

  • Andrew L. Wagner, Paul E. Yelvington, Jianghuai Cai, and William H. Green, Combustion of Synthetic Jet Fuel: Chemical Kinetic Modeling and Uncertainty Analysis, Journal of Propulsion and Power (2016). Link
  • Caleb A. Class, Mengjie Liu, and William H. Green, Automatic Mechanism Generation for Pyrolysis of Di-tert-Butyl Sulfide, Physical Chemistry Chemical Physics 18(31) , 21651-21658 (2016). Link
  • Adam G. Carr, Xingyi Shi, Carlos Domene, Allen K. Leung, and William H. Green, Methanol Formation from the Treatment of Glycerol in Supercritical Water and with Ethylsulfide, The Journal of Supercritical Fluids 117(1) , 80-88 (2016). Link
  • Enoch E. Dames and William H. Green, The effect of alcohol and carbonyl functional groups on the competition between unimolecular decomposition and isomerization in C4 and C5 alkoxy radicals, International Journal of Chemical Kinetics 48(9) , 544-555 (2016). Link
  • Emmanuel G. Lim, Enoch E. Dames, Angela J. Acocella, Thomas R. Needham, Andrea Arce, Daniel Cohn, Leslie Bromberg, Wai K. Cheng, & William H. Green, The Engine Reformer: Syngas Production in an Engine for Compact Gas-to-Liquids Synthesis, The Canadian Journal of Chemical Engineering 94(4) , 623-635 (2016). Link
  • Cristian Trevisanut, Seyed M. Jazayeri, Said Bonkane, Cristian Neagoe, Ali Mohamadalizadeh, Daria C. Boffito, Claudia L. Bianchi, Carlo Pirola, Lyman Frost, Jan Lerou, Carlo Giorgio Visconti, Luca Lietti, Nicolas Abatzoglou, William Green, & Gregory S. Patience, Micro-Syngas Technology options for GtL, The Canadian Journal of Chemical Engineering 94(4) , 613-622 (2016). Link
  • Rehab I.E. Elsamra, Zachary J. Buras, Amrit Jalan, Joshua E. Middaugh, and William H. Green, Temperature and Pressure Dependent Kinetics of CH2OO + CH3COCH3 and CH2OO + CH3CHO: Direct Measurements and Theoretical Analysis, International Journal of Chemical Kinetics 48(8) , 474-488 (2016). Link
  • Gao, C.W., Allen, J.W., Green, W.H., West, R.H., Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms, Computer Physics Communications 203, 212-225 (2016). Link
  • Dames, E.E., Rosen, A.S., Weber, B.W., Gao, C.W., Sung, C., Green, W.H., A detailed combined experimental and theoretical study on dimethyl ether/propane blended oxidation, Combustion and Flame 168, 310-330 (2016). Link
  • Manish Shetty, Karthick Murugappan, Teerawit Prasomsri, William H. Green, and Yuriy Roman-Leshkov, Reactivity and stability investigation of supported molybdenum oxide catalysts for the hydrodeoxygenation (HDO) of m-cresol, Journal of Catalysis 331(1) , 86-87 (2015). Link
  • Yury V. Suleimanov and William H. Green, Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods, Journal of Chemical Theory and Computation 11(9) , 4248-4259 (2015). Link
  • Merchant, S.S., Goldsmith, C.F., Vandeputte, A.G., Burke, M.P., Klippenstein, S.J., Green, W.H., Understanding low-temperature first-stage ignition delay: Propane, Combustion and Flame 162(10) , 3658-3673 (2015). Link
  • Gao, C.W., Vandeputte, A.G., Yee, N.W., Bonomi, R.E., Magoon, G.R., Wong, H., Oluwole, O.O., Lewis, D.K., Vandewiele, N.M., Van Geem, K.M., Green, W.H., JP-10 combustion studied with shock tube experiments and modeled with automatic reaction mechanism generation, Combustion and Flame 162(8) , 3115-3129 (2015). Link
  • Fridlyand, A., Goldsborough, S.S., Brezinsky, K. Merchant, S.S., Green, W.H., Influence of the double bond position on the oxidation of decene isomers at high pressures and temperatures, Proceedings of the Combustion Institute 35(1) , 333-340 (2015). Link
  • Carr, A.G. and Class, C.A. and Lai, L. and Kida, Y. and Monrose, T. and Green, W. H., Supercritical Water Treatment of Crude Oil and Hexylbenzene: An Experimental and Mechanistic Study on Alkylbenzene Decomposition, Energy & Fuels 29(8) , 5290-5302 (2015). Link
  • Wright, M.M., Seifkar, N., Green, W.H., Roman-Leshkov, Y., Natural Gas and Cellulosic Biomass: A Clean Fuel Combination? Determining the Natural Gas Blending Wall in Biofuel Production, Environmental Science and Technology 49(13) , 8183-8192 (2015). Link
  • Buras, Z.J., Dames, E.E., Merchant, S.S., Liu, G., Elsamra, R.M.I., Green, W.H., Kinetics and Products of Vinyl + 1,3-Butadiene, a Potential Route to Benzene, Journal of Physical Chemistry A 119(28) , 7325-7338 (2015). Link
  • Class, C.A., Aguilera-Iparraguirre, J., Green, W.H., A kinetic and thermochemical database for organic sulfur and oxygen compounds, Physical Chemistry Chemical Physics 17(20) , 13625-13639 (2015). Link
  • Timko, M.T., Ghoniem, A.F., Green, W.H., Upgrading and desulfurization of heavy oils by supercritical water, The Journal of Supercritical Fluids 96, 114-123 (2015). Link
  • Fridlyand, A., Goldsborough, S.S., Brezinsky, K., Merchant, S.S., Green, W.H., Influence of the double bond position on the oxidation of decene isomers at high pressures and temperatures, Proceedings of the Combustion Institute 35(1) , 333-340 (2015). Link
  • Newman, S.G., Lee, K., Cai, J., Yang, L., Green, W.H., Jensen, K.F., Continuous thermal oxidation of alkenes with nitrous oxide in a packed bed reactor, Industrial and Engineering Chemistry Research (2014). Link
  • Suleimanov, Y.V., Kong, W.J., Guo, H., Green, W.H., Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X+ H2) –> HX+ H (X= C (1D), S (1D)), The Journal of Chemical Physics 141(24) , 244103-244103 (2014). Link
  • Vandewiele, N.M., Magoon, G.R., Van Geem, K.M., Reyniers, M.-F., Green, W.H., Marin, G.B., Kinetic modeling of jet propellant-10 pyrolysis, Energy and Fuels (2014). Link
  • Perez de Tudela, R., Suleimanov, Y.V., Richardson, J.O., Saez-Rabanos, V., Green, W.H., Aoiz, F.J., Stress test for quantum dynamics approximations: deep tunneling in the muonium exchange reaction D + HMu –> DMu + H, The Journal of Physical Chemistry Letters 5(23) , 4219-4224 (2014). Link
  • Van de Vijver, R., Vandewiele, N.M., Vandeputte, A.G., Van Geem, K.M., Reyniers, M.-F., Green, W.H., Marin, G.B., Rule-based ab initio kinetic model for alkyl sulfide pyrolysis, Chemical Engineering Journal (2014). Link
  • Prozument, K., Suleimanov, Y.V., Buesser, B., Oldham, J.M., Green, W.H., Suits, A.G., Field, R.W., A signature of roaming dynamics in the thermal decomposition of ethyl nitrite: chirped-pulse rotational spectroscopy and kinetic modeling, The Journal of Physical Chemistry Letters 5(21) , 3641-3648 (2014). Link
  • Kida, Y., Carr, A.G., Green, W.H., Cleavage of side chains on thiophenic compounds by supercritical water treatment of crude oil quantified by two-dimensional gas chromatography with sulfur chemiluminescence detection, Energy and Fuels 28(10) , 6589-6595 (2014). Link
  • Vandewiele, N.M., Magoon, G.R., Van Geem, K.M., Reyniers, M.-F., Green, W.H., Marin, G.B., Experimental and modeling study on the thermal decomposition of jet propellant-10, Energy and Fuels 28(8) , 4976-4985 (2014). Link
  • Acocella, A., Lim, E., Cedrone, K., Bromberg, L., Seethamraju, S., Cohn, D., Green, W.H., System and market analysis of methanol production using compact engine reformers, ASME 2, V002T03A005-V002T03A005 (2014). Link
  • Buras, Z.J., Elsamra, R.M.I., Green, W.H., Direct determination of the simplest Criegee intermediate (CH2OO) self reaction rate, Journal of Physical Chemistry Letters 5(13) , 2224-2228 (2014). Link
  • Liu, Z., Green, W.H., Analysis of adsorbent-based warm CO2 capture technology for integrated gasification combined cycle (IGCC) power plants, Industrial and Engineering Chemistry Research 53(27) , 11145-11158 (2014). Link
  • Speth, R.L., Chow, E.W., Malina, R., Barrett, S.R.H., Heywood, J.B., Green, W.H., Economic and environmental benefits of higher-octane gasoline, Environmental Science and Technology 48(12) , 6561-6568 (2014). Link
  • Timko, M.T., Schmois, E., Patwardhan, P., Kida, Y., Class, C.A., Green, W.H., Nelson, R.K., Reddy, C.M., Response of different types of sulfur compounds to oxidative desulfurization of jet fuel, Energy and Fuels 28(5) , 2977-2983 (2014). Link
  • Gonzalez-Lavado, E., Corchado, J.C., Suleimanov, Y.V., Green, W.H., Espinosa-Garcia, J., Theoretical kinetics study of the O(3P) + CH4/CD 4 hydrogen abstraction reaction: The role of anharmonicity, recrossing effects, and quantum mechanical tunneling, Journal of Physical Chemistry A 118(18) , 3243-3252 (2014). Link
  • Kida, Y., Class, C.A., Concepcion, A.J., Timko, M.T., Green, W.H., Combining Experiment and Theory to Elucidate the Role of Supercritical Water in Sulfide Decomposition, Physical Chemistry Chemical Physics 16(20) , 9220-9228 (2014). Link
  • Li, Y., Suleimanov, Y.V., Green, W.H., Guo, H., Quantum Rate Coefficients and Kinetic Isotope Effect for the Reaction Cl + CH4 -> HCl + CH3 from Ring Polymer Molecular Dynamics, Journal of Physical Chemistry A 118(11) , 1989-1996 (2014). Link
  • Buras, Z.J., Elsamra, R.M.I., Jalan, A., Middaugh, J.E., Green, W.H., Direct Kinetic Measurements of Reactions between the simplest Criegee Intermediate (CH2OO) and Alkenes, Journal of Physical Chemistry A 118(11) , 1997-2006 (2014). Link
  • Allen, J.W., Gao, C.W., Merchant, S.S., Scheer, A.M., Vasu, S.S., Welz, O., Savee, J.D., Osborn, D.L., Lee, C., Vranckx, S., Wang, Z., Qi, F., Fernandes, R.X., Green, W.H., Hadi, M.Z., Taatjes, C.A., Concerted Development of Biofuel Production and Utilization: A Coordinated Investigation of Diisopropyl Ketone, a Prototypical Biofuel, Combustion and Flame 161(3) , 711-724 (2014). Link
  • Speth, R.L., Green, W.H., MacNamara, S., Strang, G., Balanced Splitting and Rebalanced Splitting, SIAM Journal on Numerical Analysis 51(6) , 3084-3105 (2013). Link
  • 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
  • Wright, M.M., Roman-Leshkov, Y., Green, W.H., Investigating the techno-economic trade-offs of hydrogen source using a response surface model of drop-in biofuel production via bio-oil upgrading, Biofuels, Bioproducts and Biorefining 6(5) , 503-520 (2012). 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 147, 144-155 (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 52, 35-45 (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
  • Couling, D.J., Das, U., Green, W.H., Analysis of hydroxide sorbents for CO 2 capture from warm syngas, Industrial and Engineering Chemistry Research 51(41) , 13473-13481 (2012). Link
  • Couling, D.J., Nguyen, H.V., Green, W.H., Screening of binary alloys for warm temperature capture of elemental mercury using density functional theory, Chemical Engineering Science 80, 128-133 (2012). Link
  • Goldsmith, C.F., Magoon, G.R., Green, W.H., Database of small molecule thermochemistry for combustion, Journal of Physical Chemistry A 116(36) , 9033-9047 (2012). Link
  • Oluwole, O.O., Shi, Y., Wong, H.-W., Green, W.H., An Exact-Steady-state Adaptive Chemistry method for combustion simulations: Combining the efficiency of reduced models and the accuracy of the full model, Combustion and Flame 159(7) , 2352-2362 (2012). Link
  • Shi, Y., Green, W.H., Wong, H.-W., Oluwole, O.O., Accelerating multi-dimensional combustion simulations using GPU and hybrid explicit/implicit ODE integration, Combustion and Flame 159(7) , 2388-2397 (2012). Link
  • Couling, D.J., Nguyen, H.V., Green, W.H., Screening of metal oxides and metal sulfides as sorbents for elemental mercury at elevated temperatures, Fuel 97, 783-795 (2012). Link
  • Kislov, V.V., Mebel, A.M., Aguilera-Iparraguirre, J., Green, W.H., Reaction of phenyl radical with propylene as a possible source of indene and other polycyclic aromatic hydrocarbons: An Ab initio/RRKM-ME study, Journal of Physical Chemistry A 116(16) , 4176-4191 (2012). Link
  • Goldsmith, C.F., Green, W.H., Klippenstein, S.J., Role of O 2 + QOOH in low-temperature ignition of propane. 1. temperature and pressure dependent rate coefficients, Journal of Physical Chemistry A 116(13) , 3325-3346 (2012). Link
  • Magoon, G.R., Aguilera-Iparraguirre, J., Green, W.H., Lutz, J.J., Piecuch, P., Wong, H.-W., Oluwole, O.O., Detailed chemical kinetic modeling of JP-10 (exo- tetrahydrodicyclopentadiene) high-temperature oxidation: Exploring the role of biradical species in initial decomposition steps, International Journal of Chemical Kinetics 44(3) , 179-193 (2012). Link
  • Allen, J.W., Goldsmith, C.F., Green, W.H., Automatic estimation of pressure-dependent rate coefficients, Physical Chemistry Chemical Physics 14(3) , 1131-1155 (2012). Link
  • Kaiser, R.I., Parker, D.S.N., Goswami, M., Zhang, F., Kislov, V.V., Mebel, A.M., Aguilera-Iparraguirre, J., Green, W.H., Crossed beam reaction of phenyl and D5-phenyl radicals with propene and deuterated counterparts – Competing atomic hydrogen and methyl loss pathways, Physical Chemistry Chemical Physics 14(2) , 720-729 (2012). Link
  • Hansen, N., Harper, M.R., Green, W.H., High-temperature oxidation chemistry of n-butanol – Experiments in low-pressure premixed flames and detailed kinetic modeling, Physical Chemistry Chemical Physics 13(45) , 20262-20274 (2011). Link
  • Couling, D.J., Prakash, K., Green, W.H., Analysis of membrane and adsorbent processes for warm syngas cleanup in integrated gasification combined-cycle power with CO 2 capture and sequestration, Industrial and Engineering Chemistry Research 50(19) , 11313-11336 (2011). Link
  • Blaylock, D.W., Zhu, Y.-A., Green, W.H., Computational investigation of the thermochemistry and kinetics of steam methane reforming over a multi-faceted nickel catalyst, Topics in Catalysis 54(13-15) , 828-844 (2011). Link
  • Shi, Y., Green, W.H., Wong, H.-W., Oluwole, O.O., Redesigning combustion modeling algorithms for the Graphics Processing Unit (GPU): Chemical kinetic rate evaluation and ordinary differential equation integration, Combustion and Flame 158(5) , 836-847 (2011). Link
  • Harper, M.R., Van Geem, K.M., Pyl, S.P., Marin, G.B., Green, W.H., Comprehensive reaction mechanism for n-butanol pyrolysis and combustion, Combustion and Flame 158(1) , 16-41 (2011). Link
  • Mittal, V., Heywood, J.B., Green, W.H., The underlying physics and chemistry behind fuel sensitivity, SAE International Journal of Fuels and Lubricants 3(1) , 256-265 (2010). Link
  • Sharma, S., Harper, M.R., Green, W.H., Modeling of 1,3-hexadiene, 2,4-hexadiene and 1,4-hexadiene-doped methane flames: Flame modeling, benzene and styrene formation, Combustion and Flame 157(7) , 1331-1345 (2010). Link
  • Jain, A., Seyed-Reihani, S.-A., Fischer, C.C., Couling, D.J., Ceder, G., Green, W.H., Ab initio screening of metal sorbents for elemental mercury capture in syngas streams, Chemical Engineering Science 65(10) , 3025-3033 (2010). Link
  • Sharma, S., Ramans, S., Green, W.H., Intramolecular hydrogen migration in alkylperoxy and hydroperoxyalkylperoxy radicals: Accurate treatment of hindered rotors, Journal of Physical Chemistry A 114(18) , 5689-5701 (2010). Link
  • Goldsmith, C.F., Ismail, H., Green, W.H., Pressure and temperature dependence of the reaction of vinyl radical with alkenes III: Measured rates and predicted product distributions for vinyl + butene, Journal of Physical Chemistry A 113(47) , 13357-13371 (2009). Link
  • West, R.H., Shirley, R.A., Kraft, M., Goldsmith, C.F., Green, W.H., A detailed kinetic model for combustion synthesis of titania from TiCl4, Combustion and Flame 156(9) , 1764-1770 (2009). Link
  • Sharma, S., Green, W.H., Computed rate coefficients and product yields for c-C5H 5 + CH3? products, Journal of Physical Chemistry A 113(31) , 8871-8882 (2009). Link
  • Ogura, T., Angelos, J.P., Green, W.H., Cheng, W.K., Kenney, T.E., Xu, Y., Primary reference fuel behavior in a hcci engine near the low-load limit, SAE International Journal of Fuels and Lubricants 1(1) , 1098-1109 (2009). Link
  • Ismail, H., Abel, P.R., Green, W.H., Fahr, A., Jusinski, L.E., Knepp, A.M., Zador, J., Meloni, G., Selby, T.M., Osborn, D.L., Taatjes, C.A., Temperature-dependent kinetics of the vinyl radical (C 2H 3) self-reaction, Journal of Physical Chemistry A 113(7) , 1278-1286 (2009). Link
  • Singer, M.A., Green, W.H., Using adaptive proper orthogonal decomposition to solve the reaction-diffusion equation, Applied Numerical Mathematics 59(2) , 272-279 (2009). Link
  • Ploeger, J.M., Green, W.H., Tester, J.W., Co-oxidation of ammonia and ethanol in supercritical water, part 2: Modeling demonstrates the importance of H2NNOx, International Journal of Chemical Kinetics 40(10) , 653-662 (2008). Link
  • Mitsos, A., Oxberry, G.M., Barton, P.I., Green, W.H., Optimal automatic reaction and species elimination in kinetic mechanisms, Combustion and Flame 155(2-Jan) , 118-132 (2008). Link
  • Ashcraft, R.W., Green, W.H., Thermochemical properties and group values for nitrogen-containing molecules, Journal of Physical Chemistry A 112(38) , 9144-9152 (2008). Link
  • Ashcraft, R.W., Raman, S., Green, W.H., Predicted reaction rates of HxNyOz intermediates in the oxidation of hydroxylamine by aqueous nitric acid, Journal of Physical Chemistry A 112(33) , 7577-7593 (2008). Link
  • Wen, J.Z., Richter, H., Green, W.H., Howard, J.B., Treska, M., Jardim, P.M., Vander Sande, J.B., Experimental study of catalyst nanoparticle and single walled carbon nanotube formation in a controlled premixed combustion, Journal of Materials Chemistry 18(13) , 1561-1569 (2008). Link
  • Celnik, M., West, R., Morgan, N., Kraft, M., Moisala, A., Wen, J., Green, W., Richter, H., Modelling gas-phase synthesis of single-walled carbon nanotubes on iron catalyst particles, Carbon 46(3) , 422-433 (2008). Link
  • Ashcraft, R.W., Raman, S., Green, W.H., Ab initio aqueous thermochemistry: Application to the oxidation of hydroxylamine in nitric acid solution, Journal of Physical Chemistry B 111(41) , 11968-11983 (2007). Link
  • West, R.H., Celnik, M.S., Inderwildi, O.R., Kraft, M., Beran, G.J.O., Green, W.H., Toward a comprehensive model of the synthesis of TiO2 particles from TiCl4, Industrial and Engineering Chemistry Research 46(19) , 6147-6156 (2007). Link
  • Ismail, H., Franklin Goldsmith, C., Abel, P.R., Howe, P.-T., Fahr, A., Halpern, J.B., Jusinski, L.E., Georgievskii, Y., Taatjes, C.A., Green, W.H., Pressure and temperature dependence of the reaction of vinyl radical with ethylene, Journal of Physical Chemistry A 111(29) , 6843-6851 (2007). Link
  • Petway, S.V., Ismail, H., Green, W.H., Estupinan, E.G., Jusinski, L.E., Taatjes, C.A., Measurements and automated mechanism generation modeling of OH production in photolytically initiated oxidation of the neopentyl radical, Journal of Physical Chemistry A 111(19) , 3891-3900 (2007). Link
  • West, R.H., Beran, G.J.O., Green, W.H., Kraft, M., First-principles thermochemistry for the production of TiO2 from TiCl4, Journal of Physical Chemistry A 111(18) , 3560-3565 (2007). Link
  • Wen, J.Z., Goldsmith, C.F., Ashcraft, R.W., Green, W.H., Detailed kinetic modeling of iron nanoparticle synthesis from the decomposition of Fe(CO) 5, Journal of Physical Chemistry C 111(15) , 5677-5688 (2007). Link
  • Oluwole, O.O., Barton, P.I., Green, W.H., Obtaining accurate solutions using reduced chemical kinetic models: A new model reduction method for models rigorously validated over ranges, Combustion Theory and Modelling 11(1) , 127-146 (2007). Link
  • Ploeger, J.M., Green, W.H., Tester, J.W., Co-oxidation of methylphosphonic acid and ethanol in supercritical water. II: Elementary reaction rate model, Journal of Supercritical Fluids 39(2) , 239-245 (2006). Link
  • Oluwole, O.O., Bhattacharjee, B., Tolsma, J.E., Barton, P.I., Green, W.H., Rigorous valid ranges for optimally reduced kinetic models, Combustion and Flame 146(2-Jan) , 348-365 (2006). Link
  • Yu, J., Sumathi, R., Green Jr., W.H., Accurate and efficient method for predicting thermochemistry of furans and ortho-arynes: Expansion of the bond-centered group additivity method, Journal of Physical Chemistry A 110(21) , 6971-6977 (2006). Link
  • Wong, H.-W., Cesa, M.C., Golab, J.T., Brazdil, J.F., Green, W.H., Kinetic modeling to estimate fundamental yield bounds for selective propylene oxidation over bifunctional catalysts, Applied Catalysis A: General 303(2) , 177-191 (2006). Link
  • Singer, A.B., Taylor, J.W., Barton, P.I., Green, W.H., Global dynamic optimization for parameter estimation in chemical kinetics, Journal of Physical Chemistry A 110(3) , 971-976 (2006). Link
  • Van Geem, K.M., Reyniers, M.-F., Marin, G.B., Song, J., Green, W.H., Matheu, D.M., Automatic reaction network generation using RMG for steam cracking of n-hexane, AIChE Journal 52(2) , 718-730 (2006). Link
  • Ploeger, J.M., Bielenberg, P.A., Dinaro-Blanchard, J.L., Lachance, R.P., Taylor, J.D., Green, W.H., Tester, J.W., Modeling oxidation and hydrolysis reactions in supercritical water – Free radical elementary reaction networks and their applications, Combustion Science and Technology 178(3-Jan) , 363-398 (2006). Link
  • Myers, J.D., Allison, T.C., Bittner, S., Didier, B., Frenklach, M., Green, W.H., Ho, Y.-L., Hewson, J., Koegler, W., Lansing, C., Leahy, D., Lee, M., McCoy, R., Minkoff, M., Nijsure, S., von Laszewski, G., Montoya, D., Oluwole, L., Pancerella, C., Pinzon, R., Pitz, W., Rahn, L.A., Ruscic, B., Schuchardt, K., Stephan, E., Wagner, A., Windus, T., Yang, C., A collaborative informatics infrastructure for multi-scale science, Cluster Computing 8(4) , 243-253 (2005). Link
  • Arey, J.S., Green Jr., W.H., Gschwend, P.M., The electrostatic origin of Abraham’s solute polarity parameter, Journal of Physical Chemistry B 109(15) , 7564-7573 (2005). Link
  • Wong, B.M., Green Jr., W.H., Effects of large-amplitude torsions on partition functions: Beyond the conventional separability assumption, Molecular Physics 103(8-Jun) , 1027-1034 (2005). Link
  • Bhattacharjee, B., Green Jr., W.H., Barton, P.I., Interval methods for semi-infinite programs, Computational Optimization and Applications 30(1) , 63-93 (2005). Link
  • Barton, P.I., Bhattacharjee, B., Green, W.H., Global solution of semi-infinite programs, Computer Aided Chemical Engineering 18(C) , 571-576 (2004). Link
  • Moeser, G.D., Roach, K.A., Green, W.H., Hatton, T.A., Laibinis, P.E., High-gradient magnetic separation of coated magnetic nanoparticles, AIChE Journal 50(11) , 2835-2848 (2004). Link
  • Yu, J., Sumathi, R., Green Jr., W.H., Accurate and efficient method for predicting thermochemistry of polycyclic aromatic hydrocarbons – Bond-centered group additivity, Journal of the American Chemical Society 126(39) , 12685-12700 (2004). Link
  • Sullivan, P.A., Sumathi, R., Green, W.H., Tester, J.W., Ab initio modeling of organophosphorus combustion chemistry, Physical Chemistry Chemical Physics 6(17) , 4296-4309 (2004). Link
  • Sullivan, P.A., Ploeger, J.M., Green, W.H., Tester, J.W., Elementary reaction rate model for MPA oxidation in supercritical water, Physical Chemistry Chemical Physics 6(17) , 4310-4320 (2004). Link
  • Taylor, J.W., Ehlker, G., Carstensen, H.-H., Ruslen, L., Field, R.W., Green, W.H., Direct measurement of the fast, reversible addition of oxygen to cyclohexadienyl radicals in nonpolar solvents, Journal of Physical Chemistry A 108(35) , 7193-7203 (2004). Link
  • Yelvington, P.E., Bernat i Rallo, M., Liput, S., Tester, J.W., Green, W.H., Yang, J., Prediction of performance maps for homogeneous-charge compression-ignition engines, Combustion Science and Technology 176(8) , 1243-1282 (2004). Link
  • Moeser, G.D., Green, W.H., Laibinis, P.E., Linse, P., Hatton, T.A., Structure of polymer-stabilized magnetic fluids: Small-angle neutron scattering and mean-field lattice modeling, Langmuir 20(13) , 5223-5234 (2004). Link
  • Bhattacharjee, B., Schwer, D.A., Barton, P.I., Green, W.H., Optimally-reduced kinetic models: Reaction elimination in large-scale kinetic mechanisms, Combustion and Flame 135(3) , 191-208 (2003). Link
  • Matheu, D.M., Dean, A.M., Grenda, J.M., Green Jr., W.H., Mechanism generation with integrated pressure dependence: A new model for methane pyrolysis, Journal of Physical Chemistry A 107(41) , 8552-8565 (2003). Link
  • Su, Y.S., Ying, J.Y., Green Jr., W.H., Upper bound on the yield for oxidative coupling of methane, Journal of Catalysis 218(2) , 321-333 (2003). Link
  • Sumathi, R., Green Jr., W.H., Oxygenate, oxyalkyl and alkoxycarbonyl thermochemistry and rates for hydrogen abstraction from oxygenates, Physical Chemistry Chemical Physics 5(16) , 3402-3417 (2003). Link
  • Wong, B.M., Matheu, D.M., Green Jr., W.H., Temperature and molecular size dependence of the high-pressure limit, Journal of Physical Chemistry A 107(32) , 6206-6211 (2003). Link
  • Wijaya, C.D., Sumathi, R., Green Jr., W.H., Thermodynamic properties and kinetic parameters for cyclic ether formation from hydroperoxyalkyl radicals, Journal of Physical Chemistry A 107(24) , 4908-4920 (2003). Link
  • Schwer, D.A., Lu, P., Green Jr, W.H., Semiao, V., A consistent-splitting approach to computing stiff steady-state reacting flows with adaptive chemistry, Combustion Theory and Modelling 7(2) , 383-399 (2003). Link
  • Schwer, D.A., Lu, P., Green Jr., W.H., An adaptive chemistry approach to modeling complex kinetics in reacting flows, Combustion and Flame 133(4) , 451-465 (2003). Link
  • Wolf, M.M., Zhu, H., Green, W.H., Jackson, G.S., Kinetic model for polycrystalline Pd/PdOx in oxidation/reduction cycles, Applied Catalysis A: General 244(2) , 323-340 (2003). Link
  • Grenda, J.M., Androulakis, I.P., Dean, A.M., Green Jr., W.H., Application of computational kinetic mechanism generation to model the autocatalytic pyrolysis of methane, Industrial and Engineering Chemistry Research 42(5) , 1000-1010 (2003). Link
  • Matheu, D.M., Green, W.H., Grenda, J.M., Capturing pressure-dependence in automated mechanism generation: Reactions through cycloalkyl intermediates, International Journal of Chemical Kinetics 35(3) , 95-119 (2003). Link
  • Sumathi, R., Green Jr., W.H., Missing thermochemical groups for large unsaturated hydrocarbons: Contrasting predictions of G2 and CBS-Q, Journal of Physical Chemistry A 106(46) , 11141-11149 (2002). Link
  • Song, J., Stephanopoulos, G., Green, W.H., Valid parameter range analyses for chemical reaction kinetic models, Chemical Engineering Science 57(21) , 4475-4491 (2002). Link
  • Moeser, G.D., Roach, K.A., Green, W.H., Laibinis, P.E., Hatton, T.A., Water-based magnetic fluids as extractants for synthetic organic compounds, Industrial and Engineering Chemistry Research 41(19) , 4739-4749 (2002). Link
  • Sumathi, R., Green Jr., W.H., Thermodynamic properties of ketenes: Group additivity values from quantum chemical calculations, Journal of Physical Chemistry A 106(34) , 7937-7949 (2002). Link
  • Sumathi, R., Carstensen, H.-H., Green Jr., W.H., Reaction rate predictions via group additivity. Part 3: Effect of substituents with CH2 as the mediator, Journal of Physical Chemistry A 106(22) , 5474-5489 (2002). Link
  • Schwer, D.A., Tolsma, J.E., Green Jr, W.H., Barton, P.I., On upgrading the numerics in combustion chemistry codes, Combustion and Flame 128(3) , 270-291 (2002). Link
  • Sumathi, R., Carstensen, H.-H., Green Jr., W.H., Reaction rate prediction via group additivity, part 2: H-abstraction from alkenes, alkynes, alcohols, aldehydes, and acids by H atoms, Journal of Physical Chemistry A 105(39) , 8969-8984 (2001). Link
  • Matheu, D.M., Lada II, T.A., Green, W.H., Dean, A.M., Grenda, J.M., Rate-based screening of pressure-dependent reaction networks, Computer Physics Communications 138(3) , 237-249 (2001). Link
  • Sumathi, R., Carstensen, H.-H., Green Jr., W.H., Reaction rate prediction via group additivity part 1: H abstraction from alkanes by H and CH3, Journal of Physical Chemistry A 105(28) , 6910-6925 (2001). Link
  • Richter, H., Mazyar, O.A., Sumathi, R., Green, W.H., Howard, J.B., Bozzelli, J.W., Detailed kinetic study of the growth of small polycyclic aromatic hydrocarbons. I. 1-Naphthyl + ethyne, Journal of Physical Chemistry A 105(9) , 1561-1573 (2001). Link
  • Mazyar, O.A., Matheu, D.M., Schwer, D.A., Green Jr., W.H., Computer-aided construction of combustion chemistry models, ACS Division of Fuel Chemistry, Preprints 45(2) , 270-272 (2000). Link
  • Dinaro, J.L., Howard, J.B., Green, W.H., Tester, J.W., Bozzelli, J.W., Elementary reaction mechanism for benzene oxidation in supercritical water, Journal of Physical Chemistry A 104(45) , 10576-10586 (2000). Link
  • Matheu, D.M., Green Jr., W.H., A priori falloff analysis for OH+NO2, International Journal of Chemical Kinetics 32(4) , 245-262 (2000). Link
  • Susnow, R.G., Dean, A.M., Green Jr., W.H., Hydrogen abstraction rates via density functional theory, Chemical Physics Letters 312(4-Feb) , 262-268 (1999). Link
  • Green Jr., W.H., Tozer, D.J., Handy, N.C., Learnings from exchange-correlation potentials, Chemical Physics Letters 290(6-Apr) , 465-472 (1998). Link
  • Tozer, D.J., Handy, N.C., Green, W.H., Exchange-correlation functionals from ab initio electron densities, Chemical Physics Letters 273(4-Mar) , 183-194 (1997). Link
  • Susnow, R.G., Dean, A.M., Green, W.H., Peczak, P., Broadbelt, L.J., Rate-based construction of kinetic models for complex systems, Journal of Physical Chemistry A 101(20) , 3731-3740 (1997). Link
  • Green Jr., W.H., Gorun, S.M., Fitzgerald, G., Fowler, P.W., Ceulemans, A., Titeca, B.C., Electronic structures and geometries of C60 anions via density functional calculations, Journal of Physical Chemistry 100(36) , 14892-14898 (1996). Link
  • Avila, D.V., Ingold, K.U., Lusztyk, J., Green, W.H., Procopio, D.R., Dramatic solvent effects on the absolute rate constants for abstraction of the hydroxylic hydrogen atom from tert-butyl hydroperoxide and phenol by the cumyloxyl radical. The role of hydrogen bonding, Journal of the American Chemical Society 117(10) , 2929-2930 (1995). Link
  • Green Jr., W.H., Lester, M.I., A perturbation theory guide to open-shell complexes: OH-Ar(X 2?), The Journal of Chemical Physics 96(4) , 2573-2584 (1992). Link
  • Green Jr., W.H., Moore, C.B., Polik, W.F., Transition states and rate constants for unimolecular reactions, Annual Review of Physical Chemistry 43(1) , 591-626 (1992). Link
  • Green Jr., W.H., Handy, N.C., Knowles, P.J., Carter, S., Theoretical assignment of the visible spectrum of singlet methylene, The Journal of Chemical Physics 94(1) , 118-132 (1991). Link
  • Green Jr., W.H., Mahoney, A.J., Zheng, Q.-K., Moore, C.B., Bond-breaking without barriers. II. Vibrationally excited products, The Journal of Chemical Physics 94(3) , 1961-1969 (1991). Link
  • Green, W.H., Jayatilaka, D., Willetts, A., Amos, R.D., Handy, N.C., The prediction of spectroscopic properties from quartic correlated force fields: HCCF, HFCO, SiH3 +, The Journal of Chemical Physics 93(7) , 4965-4981 (1990). Link
  • Willetts, A., Handy, N.C., Green Jr., W.H., Jayatilaka, D., Anharmonic corrections to vibrational transition intensities, Journal of Physical Chemistry 94(14) , 5608-5616 (1990). Link
  • Green Jr., W.H., Willetts, A., Jayatilaka, D., Handy, N.C., Ab initio prediction of fundamental, overtone and combination band infrared intensities, Chemical Physics Letters 169(2-Jan) , 127-137 (1990). Link
  • Xie, W., Harkin, C., Dai, H.L., Green Jr., W.H., Zheng, Q.K., Mahoney, A.J., Transient vibrational spectroscopy of a ?1A1 CH2 v2 = 2, Journal of Molecular Spectroscopy 138(2) , 596-601 (1989). Link
  • Green Jr., W.H., Chen, I.-C., Bitto, H., Guyer, D.R., Moore, C.B., New vibrational bands of CH2 ( b ?1B1), Journal of Molecular Spectroscopy 138(2) , 614-629 (1989). Link
  • Chen, I.-C., Green Jr., W.H., Moore, C.B., Bond breaking without barriers: Photofragmentation of ketene at the singlet threshold, The Journal of Chemical Physics 89(1) , 314-328 (1988). Link
  • Green Jr., W.H., Lawrence, W.D., Moore, C.B., Kinetic anharmonic coupling in the trihalomethanes: A mechanism for rapid intramolecular redistribution of CH stretch vibrational energy, The Journal of Chemical Physics 86(11) , 6000-6011 (1987). Link
  • Wong, J.S., Green Jr., W.H., Cheng, C.-K., Moore, C.B., Coupling of CH stretching and bending vibrations in trihalomethanes, The Journal of Chemical Physics 86(11) , 5994-5999 (1987). Link
  • Kahler, C.C., Ansell, E., Upshur, C.M., Green Jr., W.H., A crossed molecular beam study of NO+O3?NO 2*+O2: The effect of ozone rotational energy, The Journal of Chemical Physics 80(8) , 3644-3650 (1984). Link