Papers

  • 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

Comments are closed