ࡱ> g :!bjbj =0r\r\$(((((*(*(*(8b(>+<*(:z,J0"l0l0l0G1#33T$Oʰ('FG1G1'F'Fʰ((l0l0ϱKVKVKV'F2 (l0(l0KV'FKVKV$ l0tB߿YQ*D<0RxX(t4:FKV]>lA^444ʰʰgT444'F'F'F'F444444444> &: Publications of William H. Green Carol C. Kahler, Ellen Ansell, Carol Merton Upshur, and William H. Green "A Crossed Molecular Beam Study of NO+O3NO2*+O2: The Effect of Ozone Rotational Energy", Journal of Chemical Physics 80, 3644 (1984). James S. Wong, William H. Green, Chi-Ke Cheng, and C. Bradley Moore, "Coupling of CH Stretching and Bending Vibrations in the Trihalomethanes", Journal of Chemical Physics 86, 5994 (1987). William H. Green, Warren D. Lawrance, and C. Bradley Moore, "Kinetic Anharmonic Coupling in the Trihalomethanes: A Mechanism for Rapid Intramolecular Redistribution of CH Stretch Vibrational Energy", Journal of Chemical Physics 86, 6000 (1987). William H. Green, I-Chia Chen, and C. Bradley Moore, "Understanding Unimolecular Dissociations with Loose Transition States: Photofragmentation Dynamics of Ketene at the Singlet Channel Threshold" Berichte der Bunsen-Gesellschaft fur Physikalische Chemie 92, 389 (1988).  HYPERLINK "https://doi.org/10.1002/bbpc.198800080" https://doi.org/10.1002/bbpc.198800080 I-Chia Chen, William H. Green, and C. Bradley Moore, "Bond-Breaking without Barriers: Photofragmentation of Ketene at the Singlet Threshold", Journal of Chemical Physics 89, 314 (1988). William H. Green, I-Chia Chen, Herbert Bitto, Dean R. Guyer, and C. Bradley Moore, "New Vibrational Bands of CH2 (b1B1)" Journal of Molecular Spectroscopy 138, 614 (1989). Wei Xie, Carmel Harkin, Hai-Lung Dai, William H. Green, Qi-Ke Zheng and Arthur J. Mahoney, "Transient Vibrational Spectroscopy of a1A1 CH2 v2=2", Journal of Molecular Spectroscopy 138, 596 (1989). Andrew Willetts, Nicholas C. Handy, William H. Green, and Dylan Jayatilaka, "Anharmonic Corrections to Vibrational Transition Intensities" Journal of Physical Chemistry 94, 5608 (1990). William H. Green, Andrew Willetts, Dylan Jayatilaka, and Nicholas C. Handy, "Ab Initio Prediction of Fundamental, Overtone, and Combination Band Infrared Intensities", Chemical Physics Letters 169, 127 (1990). William H. Green, Dylan Jayatilaka, Andrew Willetts, Roger D. Amos, and Nicholas C. Handy, "The Prediction of Spectroscopic Properties from Quartic Correlated Force Fields: HCCF, HFCO, and SiH3+" Journal of Chemical Physics 93, 4965 (1990). Publications of William H. Green C. Bradley Moore, Qi-Ke Zheng, Young S. Choi, William H. Green, Sang-Kyu Kim, Arthur J. Mahoney, William H. Miller, Charles D. Pibel, William F. Polik, and Penny Teal, "The High Resolution Spectroscopy of Dissociating Molecules", Philosophical Transactions of the Royal Society of London A 332, 297-3017 (1990).  HYPERLINK "https://doi.org/10.1098/rsta.1990.0116" https://doi.org/10.1098/rsta.1990.0116 William H. Green, Nicholas C. Handy, Peter J. Knowles, and Stuart Carter, "Theoretical Assignment of the Visible Spectrum of Singlet Methylene", Journal of Chemical Physics 94, 118 (1991). 13. Jeffrey F. Gaw, Andrew Willetts, William H. Green, and Nicholas C. Handy, "SPECTRO - a program for derivation of spectroscopic constants from provided quartic force fields and cubic dipole fields", Advances in Molecular Vibrations and Collision Dynamics, 1B, 169-185, ed. by J.M. Bowman (JAI Press, 1991). William H. Green, Arthur J. Mahoney, Qi-Ke Zheng, and C. Bradley Moore, "Bond-Breaking without Barriers II: Vibrationally Excited Products" Journal of Chemical Physics 94, 1961 (1991). Matthew J. Bramley, William H. Green, and Nicholas C. Handy, "Vibration- Rotation Coordinates and Kinetic Energy Operators for Polyatomic Molecules", Molecular Physics 73, 1183-1208 (1991). Roger D. Amos, Nicholas C. Handy, William H. Green, Dylan Jayatilaka, Andrew Willetts, and Paolo Palmieri, "Anharmonic vibrational properties of CH2F2: A comparison of theory & experiment" Journal of Chemical Physics 95, 8323 (1991). William H. Green, C. Bradley Moore, and William F. Polik, "Unimolecular Reaction Rates and Transition States" Annual Review of Physical Chemistry 43, 591-626 (1992). William H. Green and Marsha I. Lester, "A Perturbation Theory Guide to Open- Shell Complexes: OH-Ar (X2P)" Journal of Chemical Physics 96, 2573 (1992). Nadja Pinnavaia, Matthew J. Bramley, Ming-der Su, William H. Green, and Nicholas C. Handy, "A Study of the Ground Electronic State of the Isomers of CHNO", Molecular Physics 78, 319-343 (1993). 20. Anthony M. Dean, Howard Freund, William H. Green, and William N. Olmstead, "Comparative Rates of Hydrogen Transfer from Alkanes, Alkenes, and Alkylaromatics" Preprints of the ACS Division of Petroleum Chemistry 39, 310-312 (1994). Publications of William H. Green 21. Marsha I. Lester, William H. Green, Charusita Chakravarty, and David C. Clary, "Stimulated Emission Pumping as a Probe of the OH (X 2P) + Ar Intermolecular Potential Energy Surface", in Molecular Dynamics & Spectroscopy by Stimulated Emission Pumping, ed. by H.-L. Dai and R.W. Field (World Scientific, 1994). 22. William H. Green, "Predictive Chemical Kinetics: Density-Functional and Hartree-Fock Calculations on Free Radical Reaction Transition States", International Journal of Quantum Chemistry 52, 837-847 (1994). David V. Avila, Keith U. Ingold, Janusz Lusztyk, William H. Green, and Daniel R. Procopio, "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, 2929-30 (1995). William H. Green, Sergiu M. Gorun, George Fitzgerald, Patrick W. Fowler, Arnout Ceulemans, and Bruno C. Titeca, Electronic Structures and Geometries of C60 Anions via Density Functional Calculations Journal of Physical Chemistry 100, 14892-8 (1996). Roberta G. Susnow, Anthony M. Dean, William H. Green, Pawel Peczak, and Linda J. Broadbelt, Rate-Based Construction of Kinetic Models for Complex Systems, Journal of Physical Chemistry A 101, 3731-40 (1997). David J. Tozer, Nicholas C. Handy, and William H. Green, Exchange-Correlation Functionals from Ab Initio Electron Densities Chemical Physics Letters 273, 183 (1997). 27. William H. Green, Detailed Kinetic Models For Fuel Chemistry Preprints of the ACS Division of Petroleum Chemistry 43, 524-6 (1998). William H. Green, David J. Tozer and Nicholas C. Handy, Learnings from Exchange-Correlation Potentials, Chemical Physics Letters 290, 465 (1998). Roberta G. Susnow, Anthony M. Dean, and William H. Green, "Hydrogen Abstraction Rates via Density Functional Theory" Chemical Physics Letters 312, 262 (1999). David M. Matheu and William H. Green, "A priori Falloff Analysis for OH + NO2", International Journal of Chemical Kinetics 32, 245-262 (2000). ** Publications of William H. Green Joanna L. DiNaro, Jack B. Howard, William H. Green, Jefferson W. Tester, and Joseph W. Bozzelli, "Analysis of an Elementary Reaction Mechanism for Benzene Oxidation in Supercritical Water" Proceedings of the Combustion Institute 28, 1529-36 (2000). 32. Oleg A. Mazyar, David M. Matheu, Douglas A. Schwer, and William H. Green, "Computer-Aided Construction of Combustion Chemistry Models" Preprints of the ACS Division of Fuel Chemistry 45, 270-272 (2000). 33. William H. Green, David M. Matheu, and Oleg A. Mazyar, "Computer Constructed Models for Complex Chemical Kinetics", Preprints of the ACS Division of Environmental Chemistry (2000). 34. Joanna L. DiNaro, Jack B. Howard, William H. Green, Jefferson W. Tester, and Joseph W. Bozzelli, "Elementary Reaction Mechanism for Benzene Oxidation in Supercritical Water", Journal of Physical Chemistry A 104, 10576-86 (2000). Henning Richter, Timothy G. Benish, Oleg A. Mazyar, William H. Green, and Jack B. Howard, "Formation of Polycyclic Aromatic Hydrocarbons and their Radicals in a Nearly Sooting Premixed Benzene Flame", Proceedings of the Combustion Institute 28, 2609-18 (2000). Henning Richter, Oleg A. Mazyar, Raman Sumathi, William H. Green, Jack B. Howard, and Joseph W. Bozzelli, "Detailed Kinetic Study of the Growth of Small Polycyclic Aromatic Hydrocarbons. I. 1-Naphthyl + Ethyne", Journal of Physical Chemistry A 105, 1561-73 (2001). W.H. Green, P.I. Barton, B. Bhattacharjee, D.M. Matheu, D.A. Schwer, J. Song, R. Sumathi, H.H. Carstensen, A.M. Dean, and J.M. Grenda, "Computer-Construction of Detailed Models for Gas-Phase Reactors", Industrial & Engineering Chemistry Research 40, 5362-5370 (2001). David M. Matheu, Thomas A. Lada II, William H. Green, Anthony M. Dean, and Jeffrey M. Grenda, "Rate-Based Screening of Pressure-Dependent Reaction Networks", Computer Physics Communications 138, 237-249 (2001). 39. Douglas A. Schwer and William H. Green, Jr., "Split-Operator Methods for Computing Steady-State Reacting Flow-fields", Proceedings of the15th AIAA Computational Fluid Dynamics Conference, June 11-14, 2001, Anaheim, CA. Publications of William H. Green 40. David Schmidt, Victor W. Wong, William H. Green, Malcolm A. Weiss, and John B. Heywood, "Review and Assessment of Fuel Effects and Research Needs in Clean Diesel Technology", Proceedings of the ASME Internal Combustion Engine Division Spring Technical Conference April 29-May 3, 2001. ICE 36-1 (Large-Bore Engines, Emission Control and Diagnostics, Natural Gas Engines, and Fuel Effects), 23-37 (2001). 41. William H. Green and Douglas A. Schwer, Adaptive Chemistry, in Computational Fluid and Solid Mechanics: Proceedings of the First MIT Conference on Computational Fluid and Solid Mechanics, June 12-15, 2001, ed. by K.J. Bathe (Elsevier, 2001). Raman Sumathi, Hans-Heinrich Carstensen, and William H. Green, Jr. "Reaction Rate Prediction via Group Additivity, Part 1: H Abstraction from Alkanes by H and CH3", Journal of Physical Chemistry A 105, 6910-6925 (2001). Raman Sumathi, Hans-Heinrich Carstensen, and William H. Green, "Reaction Rate Prediction via Group Additivity, Part 2: H Abstraction from Alkenes, Alkynes, Alcohols and Acids by H atoms Journal of Physical Chemistry A 105, 8969-8984 (2001). Douglas A. Schwer, John A. Tolsma, William H. Green, Jr., and Paul I. Barton, On Upgrading the Numerics in Combustion Chemistry Codes, Combustion and Flame 128, 270-291 (2002). Jing Song, George Stephanopoulos, and William H. Green, Jr., Valid Parameter Range Analyses for Chemical Reaction Kinetic Models, Chemical Engineering Science 57, 4475 (2002). Raman Sumathi, Hans-Heinrich Carstensen, and William H. Green, Jr., Reaction Rate Prediction via Group Additivity, Part 3: Effect of Substituents with CH2 as the Mediator Journal of Physical Chemistry A 106(22), 5474-5489 (2002). Raman Sumathi and William H. Green, Jr., Thermodynamic Properties of Ketenes: Group Additivity Values from Quantum Chemical Calculations, Journal of Physical Chemistry A 106(34), 7937-7949 (2002). Geoffrey D. Moeser, Kaitlin A. Roach, William H. Green, Paul E. Laibinis, and T. Alan Hatton, Water-based Magnetic Fluids as Extractants for Synthetic Organic Compounds Industrial & Engineering Chemistry Research 41(19), 4739-4749 (2002). Publications of William H. Green Raman Sumathi and William H. Green, Jr., A priori Rate Constants for Kinetic Modeling, Theoretical Chemistry Accounts 108, 187-213 (2002). Raman Sumathi and William H. Green, Jr., Missing thermochemical groups for large unsaturated hydrocarbons: Contrasting predictions of G2 and CBS-Q, Journal of Physical Chemistry A 106(46), 11141-11149 (2002). David M. Matheu, William H. Green, Jr., and Jeffrey M. Grenda, Capturing Pressure-Dependence in Automated Mechanism Generation: Reactions Through Cycloalkyl Intermediates International Journal of Chemical Kinetics 35, 95-119 (2003). Jeffrey M. Grenda, Ioannis P. Androulakis, Anthony M. Dean, and William H. Green, Jr., Application of Computational Kinetic Mechanism Generation to Model the Autocatalytic Pyrolysis of Methane Industrial & Engineering Chemistry Research 42, 1000-1010 (2003). 53. David M. Matheu, William H. Green, and Jeffrey M. Grenda, Building and screening pressure-dependent reactions for large, gas-phase chemical mechanisms, Preprints of the ACS Division of Petroleum Chemistry (2002). Markus M. Wolf, Huayang Zhu, William H. Green, and Greg S. Jackson, Kinetic Model for Polycrystalline Pd/PdOx in Oxidation/Reduction Cycles, Applied Catalysis A 244, 323-340 (2003). Douglas A. Schwer, Pisi Lu, and William H. Green, Jr., An Adaptive Chemistry Approach to Modeling Complex Kinetics in Reacting Flows, Combustion & Flame 133, 451-465 (2003). Yee San Su, Jackie Y. Ying, and William H. Green, Jr., Upper Bound on the Yield for Oxidative Coupling of Methane Journal of Catalysis 218, 321-333 (2003). Catherina D. Wijaya, Raman Sumathi, and William H. Green, Jr., Cyclic Ether Formation from Hydroperoxyalkyl Radicals (QOOH) Journal of Physical Chemistry A 107, 4908-4920 (2003). Bryan M. Wong, David M. Matheu, and William H. Green, Jr., The Temperature and Molecular Size Dependence of the High-Pressure Limit, Journal of Physical Chemistry A 107, 6206-6211 (2003). Publications of William H. Green Douglas A. Schwer, Pisi Lu, William H. Green, Jr., and Viriato Semiao, A Consistent-Splitting Approach to Computing Stiff Steady-State Reacting Flows with Adaptive Chemistry Combustion Theory and Modelling 7, 383-399 (2003). Binita Bhattacharjee, Douglas A. Schwer, Paul I. Barton, & William H. Green, Jr., Optimally-Reduced Kinetic Models: Reaction Elimination in Large-Scale Kinetic Mechanisms, Combustion & Flame 135, 191-208 (2003). 61. David M. Matheu, Jeffrey M. Grenda, Mark Saeys, and William H. Green, "New, computer-discovered pathways for methane and ethane pyrolysis", Preprints of the ACS Division of Fuel Chemistry (2003). [Received ACS Glenn Award for best paper of the year in Fuel Chemistry] 62. Jing Song, R. Sumathi, Joanna Yu, Catherina D. Wijaya, George Stephanopoulos, and William H. Green, Jr., Development of automatic chemical reaction mechanism generation software using object-oriented technology, Preprints of the ACS Division of Fuel Chemistry (2003). 63. Pisi Lu, Binita Bhattacharjee, Paul I. Barton and William H. Green, Reduced Models for Adaptive Chemistry Simulation of Reacting Flows, Computational Fluid and Solid Mechanics: Proceedings of the Second MIT Conference on Computational Fluid and Solid Mechanics, ed. by K.J. Bathe (Elsevier, 2003). David M. Matheu, Anthony M. Dean, Jeffrey M. Grenda, and William H. Green, Mechanism Generation with Integrated Pressure-Dependence: A New Model for Methane Pyrolysis Journal of Physical Chemistry A 107, 8552-8565 (2003). Raman Sumathi and William H. Green, Jr., Oxygenate, Oxyalkyl, and Alkoxycarbonyl Thermochemistry and Rates for Hydrogen Abstraction from Oxygenates, Physical Chemistry Chemical Physics 5, 3402-3417 (2003). Paul E. Yelvington, Marc Bernat i Rollo, Stephen Liput, Jailin Yang, Jefferson W. Tester, and William H. Green, Jr., Predicting Performance Maps for HCCI Engines, Combustion Science & Technology 176, 1243-1282 (2004). 67. Paul E. Yelvington and William H. Green, Prediction of the Knock Limit and the Viable Operating Range for a PRF-fueled Homogeneous Charge Compression Ignition (HCCI) engine, SAE 2003-01-1092, in Homogeneous Charge Compression Ignition (HCCI) Combustion SAE Special Pub. SP-1742. Publications of William H. Green 68. Paul I. Barton, Binita Bhattacharjee, and William H. Green, Global Solution of Semi-Infinite Programs, Proceedings of the European Symposium on Computer-Aided Process Engineering (ESCAPE-14) (2004). William H. Green, Jr., Catherina D. Wijaya, Paul E. Yelvington, and Raman Sumathi, Predicting Chemical Kinetics with Computational Chemistry: Is QOOH = HOQO Important in Fuel Ignition? Molecular Physics 102, 371380 (2004). 70. Geoffrey D. Moeser, Kaitlin A. Roach, William H. Green, T. Alan Hatton, and Paul E. Laibinis, High Gradient Magnetic Separation of Coated Magnetic Nanoparticles, A.I.Ch.E. Journal 50(11), 2835-2848 (2004). 71. Paul I. Barton, Binita Bhattacharjee, and William H. Green, Global Solution of Semi-Infinite Programs, Proceedings of the European Symposium on Computer-Aided Process Engineering (ESCAPE-14) (2004). Patricia A. Sullivan, Raman Sumathi, William H. Green, and Jefferson W. Tester, Ab initio modeling of Organophosphorus Combustion Chemistry, Physical Chemistry Chemical Physics 6(17), 4296-4309 (2004). Patricia A. Sullivan, Jason M. Ploeger, William H. Green, and Jefferson W. Tester, Elementary Reaction Rate Model for MPA Oxidation in Supercritical Water, Physical Chemistry Chemical Physics 6(17), 4310-4320 (2004). James W. Taylor, Gerhard Ehlker, Hans-Heinrich Carstensen, Leah Ruslen, Robert W. Field, and William H. Green, 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). Geoffrey D. Moeser, William H. Green, Paul E. Laibinis, Per Linse, and T. Alan Hatton, Structure of Polymer-Stabilized Magnetic Fluids: Small-Angle Neutron Scattering and Mean-Field Lattice Modeling Langmuir 20(13), 5223-5234 (2004). Joanna Yu, Raman Sumathi, and William H. Green, Accurate and Efficient Method for Predicting Thermochemistry of Polycyclic Aromatic Hydrocarbons Journal of the American Chemical Society 126(39), 12685-12700 (2004). Binita Bhattacharjee, William H. Green, and Paul I. Barton, Interval Methods for Semi-Infinite Programs Computational Optimization and Applications 30, 63-93 (2005). Publications of William H. Green Henning Richter, Silvia Granata, William H. Green, and Jack B. Howard, Detailed Modeling of PAH and Soot Formation in a Laminar Premixed Benzene/Oxygen/Argon Low-Pressure Flame Proceedings of the Combustion Institute 30(1), 1397-1405 (2005). Huzeifa Ismail, J. Park, Bryan M. Wong, William H. Green, and M.C. Lin, A Theoretical and Experimental Kinetic Study of Phenyl Radical Addition to Butadiene, Proceedings of the Combustion Institute 30(1), 1049-1056 (2005). Binita Bhattacharjee, Panayiotis Lemonidis, William H. Green and Paul I. Barton "Global Solution of Semi-infinite Programs" Mathematical Programming (Series B) 103(2), 283-307 (2005). Bryan M. Wong and William H. Green, Effects of Large-Amplitude Torsions on Partition Functions: Beyond the Conventional Separability Assumption, Molecular Physics 103, 1027-1034 (2005). J. Samuel Arey, William H. Green, and Philip M. Gschwend, The Electrostatic Origin of Abrahams Solute Polarity Parameter Journal of Physical Chemistry B 109(15), 7564-7573 (2005). 83. J. Samuel Arey, William H. Green, and Philip Gschwend, The Electrostatic Origin of Abrahams Solute Polarity Parameter p2H  , Preprints of the ACS Division of Environmental Chemistry (2004). [Received ACS Division of Environmental Chemistry s Certificate of Merit for Outstanding Paper] 84. Oluwayemisi O. Oluwole and William H. Green,  Rigorous Error Control in Reacting Flow Simulations Using Reduced Chemistry Models, Computational Fluid and Solid Mechanics 2005: Proceedings of the Third MIT Conference on Computational Fluid and Solid Mechanics, ed. by K.J. Bathe (Elsevier, 2005), 787-791. 85. William H. Green, New Data Model and Advanced Algorithms for Predicting Chemical Kinetics, Proceedings of the World Congress of Chemical Engineering, Glasgow (2005). 86. Jose Luis Chesa Rocafort, Morgan Andreae, William H. Green, Wai K. Cheng, and Jim S. Cowart, A Modeling Investigation into the Optimal Intake and Exhaust Valve Event Duration and Timing for a Homogeneous Charge Compression Ignition Engine, SAE 2005-01-3746 (2005). Publications of William H. Green 87. Karen Schuchardt, Oluwayemisi Oluwole, William Pitz, Larry A. Rahn, William H. Green, David Leahy, Carmen Pancerella, Magnus Sjoberg, and John Dec, New Approaches for Collaborative Sharing of Chemical Model Data and Analysis Tools, Proceedings of the Joint Meeting of the U.S. Sections of the Combustion Institute (2005). 88. Karen Schuchardt, Oluwayemisi Oluwole, William Pitz, Larry A. Rahn, William H. Green, David Leahy, Carmen Pancerella, Magnus Sjoberg, and John Dec, Development of the RIOT Web Service and Information Technologies to Enable Mechanism Reduction for HCCI Simulations Journal of Physics: Conference Series 16, 107-112 (2005). James D. Myers, Thomas C. Allison, Sandra Bittner, Brett Didier, Michael Frenklach, William H. Green, Yen-Ling Ho, John Hewson, Wendy Koegler, Carina Lansing, David Leahy, Michael Lee, Renata McCoy, Michael Minkoff, Sandeep Nijsure, Gregor Von Laszewski, David Montoya, Luwi Oluwole, Carmen Pancerella, Reinhardt Pinzon, William Pitz, Larry A. Rahn, Branko Ruscic, Karen Shuchardt, Eric Stephan, Albert Wagner, Theresa Windus, Christine Yang, A Collaborative Informatics Infrastructure for Multi-Scale Science, Cluster Computing 8, 243-253 (2005). Jason M. Ploeger, Patricia A. Bielenberg, Joanna L. DiNaro-Blanchard, Russell P. Lachance, Joshua D. Taylor, William H. Green, and Jefferson W. Tester, Modeling Oxidation and Hydrolysis Reactions in Supercritical Water Free Radical Elementary Reaction Networks and their Applications Combustion Science and Technology 178, 363-398 (2006). Kevin Van Geem, Marie Francoise Reyniers, Guy Marin, Jing Song, David M. Matheu, & William H. Green, Automatic Reaction Network Generation using RMG for Steam Cracking of n-Hexane, A.I.Ch.E. Journal 52, 718-730 (2006). Adam B. Singer, James W. Taylor, Paul I. Barton, and William H. Green, "Global Dynamic Optimization for Parameter Estimation in Chemical Kinetics", Journal of Physical Chemistry A 110(3), 971-976 (2006). Hsi-Wu Wong, Mark C. Cesa, Joseph T. Golab, James F. Brazdil, & William H. Green, Kinetic Modeling to Estimate Fundamental Yield Bounds for Selective Propylene Oxidation over Bifunctional Catalysts Applied Catalysis A 303(2), 177-191 (2006). Joanna Yu, R. Sumathi, and William H. Green, Accurate and Efficient Estimation Method for Predicting the Thermochemistry of Furans and ortho-Arynes -- Expansion of the Bond-Centered Group Additivity Method Journal of Physical Chemistry A 110, 6971-6977 (2006). Publications of William H. Green Oluwayemisi O. Oluwole, Binita Bhattacharjee, John E. Tolsma, Paul I. Barton, William H. Green, Rigorous Valid Ranges for Optimally-Reduced Kinetic Models, Combustion and Flame 146, 348-365 (2006). Jeffrey M. Zalc, William H. Green, & Enrique Iglesia, NOx-Mediated Homogeneous Pathways for Formaldehyde Synthesis from Methane-Oxygen Mixtures, Industrial & Eng. Chemistry Research 45(8), 2677-2688 (2006). Jason M. Ploeger, William H. Green, and Jefferson W. Tester, Co-oxidation of Methylphosphonic Acid and Ethanol in Supercritical Water. II. Elementary Reaction Rate Model, Journal of Supercritical Fluids 39, 239-245 (2006). Oluwayemisi O. Oluwole, Paul I. Barton, and William H. Green, 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). John Z. Wen, C. Franklin Goldsmith, Robert W. Ashcraft, and William H. Green, Detailed Kinetic Modeling of Iron Nanoparticle Synthesis from Fe(CO)5, Journal of Physical Chemistry C 111(15) 5677-5688 (2007). Richard H. West, Gregory J.O. Beran, William H. Green, and Markus Kraft, First Principles Thermochemistry for production of TiO2 from TiCl4 Journal of Physical Chemistry A 111, 3560-3565 (2007). Sarah V. Petway, Huzeifa Ismail, William H. Green, Edgar G. Estupin, Leonard E. Jusinski, & Craig A. Taatjes, Measurements and Automated Mechanism Generation Modeling of OH Production in Photolytically-Initiated Oxidation of the Neopentyl Radical Journal of Physical Chemistry A 111, 3891-3900 (2007). Huzeifa Ismail, C. Franklin Goldsmith, Paul R. Abel, Pui-Teng Howe, Askar Fahr, Joshua B. Halpern, Leonard E. Jusinski, Yuri Georgievskii, Craig A. Taatjes and William H. Green, Pressure and Temperature Dependence of Reaction of Vinyl Radical (C2H3) with Ethylene Journal of Physical Chemistry A 111, 6843-6851 (2007). William H. Green, Predictive Kinetics: A New Approach for the 21st Century, Advances in Chemical Engineering 32, 1-50 (2007). Publications of William H. Green Robert W. Ashcraft, Sumathy Raman, and William H. Green, Ab initio Aqueous Thermochemistry: Application to the Oxidation of Hydroxylamine in Nitric Acid Solution Journal of Physical Chemistry B 111, 11968-11983 (2007). John P. Angelos, Morgan M. Andreae, William H. Green, Wai K. Cheng, Thomas Kenney, and Yi Xu, "Effects of Variation in Market Gasoline Properties on HCCI Load Limits" JSAE 20077050, SAE 2007-01-1859 (2007). Richard H. West, Matthew S. Celnik, Oliver R. Inderwildi, Markus Kraft, Gregory J. O. Beran, and William H. Green Towards a Comprehensive Model of the Synthesis of TiO2 Particles from TiCl4 Industrial & Engineering Chemistry Research 46, 6147-6156 (2007). John P. Angelos, Marcel Puignou, Morgan M. Andreae, Wai K. Cheng, William H. Green & Michael A. Singer, Detailed Chemical Kinetic Simulations of HCCI Engine Transients International Journal of Engine Research, 9, 149-164 (2008). Matthew S. Celnik, Richard West, Neal Morgan, Markus Kraft, Anna Moisala, John Z. Wen, William H. Green, and Henning Richter, Modelling Gas-Phase Synthesis of Single-Walled Carbon Nanotubes on Iron Catalyst Particles, Carbon 46, 422-433 (2008). John Z. Wen, Henning Richter, William H. Green, Jack B. Howard, Meri Treska, Paula M. Jardim and John B. Vander Sande, Experimental study of catalyst nanoparticle and single walled carbon nanotube formation in a controlled premixed combustion Journal of Materials Chemistry, 18, 1561-1569 (2008) Jason Ploeger, William H. Green, and Jefferson W. Tester, Co-oxidation of ammonia and ethanol in supercritical water, part 2: Modeling demonstrates the importance of H2NNOx International Journal of Chemical Kinetics 40, 653-662 (2008). Alexander Mitsos, Geoffrey M. Oxberry, Paul I. Barton, and William H. Green, Optimal Automatic Reaction and Species Elimination in Kinetic Mechanisms, Combustion & Flame 155, 118-132 (2008). Robert W. Ashcraft, Sumathy Raman, and William H Green, "Predicted Reaction Rates of HxNyOz Intermediates in the Oxidation of Hydroxylamine by Aqueous Nitric Acid, Journal of Physical Chemistry A 112, 7577-7593 (2008). Publications of William H. Green William H. Green, Building and Solving Accurate Combustion Chemistry Simulations, Journal of the Combustion Society of Japan, 50, 19-28 (2008). Teppei Ogura, John P. Angelos, William H. Green, Wai K. Cheng, Thomas E. Kenney, and Yi Xu, Primary Reference Fuel Behavior in a HCCI Engine Near the Low-Load Limit, SAE 2008-01-1667 (2008). Robert W. Ashcraft and William H. Green, Thermochemical Properties and Group Values for Nitrogen-Containing Molecules Journal of Physical Chemistry A. 112, 91449152 (2008). Sandeep Sharma, C. Franklin Goldsmith, Teppei Ogura, Michael R. Harper, Gregory R. Magoon, Huzeifa Ismail, John P. Angelos, and William H. Green, Pulling it all Together: Fuel chemistry modeling across the scales from individual molecules to engine simulations, Preprints of the ACS Division of Fuel Chemistry (2008). [received ACS Glenn Award for best paper presented in Fuel Chemistry]. C. Franklin Goldsmith, Huzeifa Ismail, Paul R. Abel, and William H. Green, Pressure and Temperature Dependence of the Reaction of Vinyl Radical with Alkenes II: Measured Rates and Predicted Product Distributions for Vinyl + Propene, Proceedings of the Combustion Institute 32, 139-148 (2009). Michael A. Singer and William H Green, Using adaptive proper orthogonal decomposition to solve the reaction-diffusion equation Applied Numerical Mathematics 59, 272-279 (2009). Huzeifa Ismail, Paul R. Abel, William H. Green, Askar Fahr, Leonard Jusinski, Adam Knepp, Judit Zador, Giovanni Meloni, Talitha Selby, David Osborn, and Craig Taatjes, Temperature-Dependent Kinetics of the Vinyl Radical (C2H3) Self-Reaction, Journal of Physical Chemistry A (2009) 113, 1278-1286. D. Wayne Blaylock, Teppei Ogura, William H. Green, and Gregory J.O. Beran, Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions Journal of Physical Chemistry C (2009) 113, 4894-4908. Richard H. West, Raphael A Shirley, Markus Kraft, C. Franklin Goldsmith, and William H. Green, A Detailed Kinetic Model for Combustion Synthesis of Titania from TiCl4, Combustion and Flame (2009) 156, 1764-1770. Publications of William H. Green Richard H. West, Michael R. Harper, William H. Green, 21st-Century Kinetics: Quantitative Predictions from First Principles, Proceedings of the 8th World Congress of Chemical Engineering, Montreal (2009) paper 0242. Sandeep Sharma and William H. Green, Formation of Styrene from propargyl and cyclopentadienyl, Proceedings of the 6th US National Combustion Meeting, Ann Arbor, MI, May 2009, paper 22E3. Sandeep Sharma and William H. Green, Computed rate coefficients and product yields for C5H5 + CH3 = products Journal of Physical Chemistry A (2009) 113, 8871-8882. C. Franklin Goldsmith, Huzeifa Ismail, and William H. Green, 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 (2009) 113, 13357-13371. Sandeep Sharma, Michael R. Harper, and William H. Green, Modeling of 1,3-hexadiene, 2,4-hexadiene and 1,4-hexadiene doped methane flames: Flame modeling, Benzene and Styrene formation, Combustion & Flame (2010) 157, 1331-1345. Anubhav Jain, Seyed-Abdolreza Seyed-Reihani, Chris Fischer, David Couling, Gerbrand Ceder, and William H. Green, Ab initio Screening of Metal Sorbents for Elemental Mercury Capture in Syngas Streams, Chemical Engineering Science 65, 3025-3033 (2010); Corregidum, ibid p. 5295 (2010). Sandeep Sharma, Sumathy Raman, and William H. Green, Intramolecular Hydrogen Migration in Alkylperoxy and Hydroperoxy-alkylperoxy Radicals: Accurate Treatment of Hindered Rotors Journal of Physical Chemistry A (2010) 114, 5689-5701. Vikram Mittal, John Heywood, and William H. Green, The Underlying Physics and Chemistry Behind Fuel Sensitivity (SAE 10PFL-0468) SAE International Journal of Fuels and Lubricants 3(1), 256-265 (2010). Amrit Jalan, Robert W. Ashcraft, Richard H. West, and William H. Green, Predicting Solvation Energies for Kinetic Modeling, Annual Reports on the Progress of Chemistry, Section C, 106, 1-49 (2010). Publications of William H. Green Michael R. Harper, Kevin M. Van Geem, Steven P. Pyl, Guy B. Marin, and William H. Green, Comprehensive Reaction Mechanism for n-Butanol Pyrolysis and Combustion, Combustion & Flame 158, 16-41 (2010); Erratum, ibid. (2011). Kevin M. Van Geem, Steven P. Pyl, Guy B. Marin, Michael R. Harper, and William H. Green, Accurate Reaction Networks for Alternative Fuels: Butanol Isomers, Industrial & Engineering Chemistry Research 49, 10399-10420 (2010). Oluwayemisi O. Oluwole, Hsi-Wu Wong, Richard C. Miake-Lye, and William H. Green, Dynamic Spatial and Temporal Allocation of Reduced Chemical Kinetics Models in Combustion Computational Fluid Dynamics Simulations, 46th AIAA/ASME/SAE/ASEE Joint Propulsion Conference (2010). AIAA 2010-6827. Gregory R. Magoon, William H. Green, Oluwayemisi O. Oluwole, Hsi-Wu Wong, Simon E. Albo and David K. Lewis, Updating Our Understanding of JP-10 Decomposition Chemistry: A Detailed JP-10 Combustion Mechanism Constructed Using RMG an Automatic Reaction Mechanism Generator, 46th AIAA/ASME/SAE/ASEE Joint Propulsion Conference (2010); AIAA 2010-6825. C. Franklin Goldsmith, Stephen J. Klippenstein, and William H. Green, Theoretical rate coefficients for allyl + HO2 and allyloxy decomposition, Proceedings of the Combustion Institute, 33(1), 273-282 (2011). Richard H. West, C. Franklin Goldsmith, Michael R. Harper, William H. Green, Laurent Catoire, and Nabiha Chaumeix, Kinetic Modeling of Methyl Formate Oxidation, 7th US National Technical Meeting of the Combustion Institute, paper 1A06 (2011). Yu Shi, William H. Green, Hsi-Wu Wong, and Oluwayemisi O. Oluwole, Redesigning Combustion Modeling Algorithms for the Graphics Processing Unit (GPU): Chemical Kinetic Rate Evaluation and Ordinary Differential Equation Integration, Combustion & Flame 158(5), 836-847 (2011). D. Wayne Blaylock, Yi-An Zhu, and William H. Green, Computational Investigation of the Thermochemistry and Kinetics of Steam Methane Reforming over a Multi-Faceted Nickel Catalyst, Topics in Catalysis 54, 828-844 (2011). David J. Couling, Kshitij Prakash, and William H. Green, Analysis of Membrane & Adsorbent Processes for Warm Syngas Cleanup in IGCC with CCS, Industrial & Engineering Chemistry Research 50, 11313- 11336 (2011). Publications of William H. Green Nils Hansen, Michael R. Harper, and William H. Green, High-Temperature Oxidation Chemistry of n-butanol: Experiments in Low-Pressure Pre-Mixed Flames and Detailed Modeling, Physical Chemistry Chemical Physics 13, 20262 - 20274 (2011). M.D. Smooke, J.B. Bell, J.H. Chen, M.B. Colket, T.H. Dunning, D. Gannon, W.H. Green, C.K. Law, M. Livny, M. Lundstrum, C.B. Moore, C.L. Palmer, A. Trouve, C. Westbrook, Transforming Combustion Research Through Cyberinfrastructure, National Academies Press (2011). Joshua W. Allen, C. Franklin Goldsmith, and William H. Green, Automatic Estimation of Pressure-Dependent Rate Coefficients, Physical Chemistry Chemical Physics 14(3), 1131 - 1155 (2012). Greg Magoon, Jorge Aguilera-Iparraguirre, William H. Green, Jesse J. Lutz, Piotr Piecuch, Hsi-Wu Wong, and O.O. Oluwole, 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, 179-193 (2012). R. Kaiser, M. Goswami, F. Zhang, D. Parker, V.V. Kislov, A.M. Mebel, J. Aguilera-Iparraguirre, W.H. Green. 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, 720729 (2012). Joshua W. Allen and William H. Green, 'Reply to Comment on Automatic estimation of pressure-dependent rate coefficients (J.W. Allen, C. F. Goldsmith, and W. H. Green, Phys. Chem. Chem. Phys, 2012, 14, 1131-1155)', Physical Chemistry Chemical Physics 14, 8434 (2012) C. Franklin Goldsmith, William H. Green, & Stephen J. Klippenstein, On the Role of O2 + QOOH in low-temperature ignition of propane I: Temperature and Pressure Dependent Rate Coefficients, Journal of Physical Chemistry A 116, 3325-3346 (2012). [CEFRC and BES] David J. Couling, Hoang V. Nguyen, and William H. Green, Screening of Metal Oxides and Metal Sulfides as Sorbents for Elemental Mercury at Elevated Temperatures, Fuel 97, 783-795 (2012). O.O. Oluwole, Yu Shi, Hsi-Wu Wong, and William H. Green, An Exact-Steady-state Adaptive Chemistry method for combustion simulations: combining the efficiency of reduced models and the accuracy of the full model, Combustion & Flame 159, 2352-2362 (2012). Publications of William H. Green Yu Shi, William H. Green, Hsi-Wu Wong, and O.O. Oluwole, Accelerating multi-dimensional combustion simulations using GPU and hybrid explicit/implicit ODE integration, Combustion & Flame 159, 2388-2397 (2012).[CEFRC] V.V. Kislov, A.M. Mebel, J. Aguilera-Iparraguirre, and William H. Green, 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, 4176-4191 (2012). David J. Couling, Hoang V. Nguyen, and William H. Green, Screening of Binary Alloys for Warm Temperature Capture of Elemental Mercury using Density Functional Theory, Chemical Engineering Science 80, 128-133 (2012). C. Franklin Goldsmith, Gregory R. Magoon, and William H. Green, Database of Small Molecule Thermochemistry for Combustion, Journal of Physical Chemistry A 116, 90339057 (2012). David J. Couling, Ujjal Das, and William H. Green, Analysis of Hydroxide Sorbents for CO2 Capture from Warm Syngas, Industrial & Engineering Chemistry Research 51, 1347313481 (2012). Mark Mba Wright, Yuriy Roman-Leshkov, and William H. Green, Investigating the techno-economic tradeoffs of hydrogen source using a response surface model of drop-in biofuel production via bio-oil upgrading Biofuels, Bioproducts and Biorefining, 6, 503520 (2012).  HYPERLINK "http://pubs.acs.org/action/doSearch?action=search&author=Gonzalez%2C+Lino+A.&qsSearchArea=author" Lino A. Gonzalez,  HYPERLINK "http://pubs.acs.org/action/doSearch?action=search&author=Kracke%2C+Peter&qsSearchArea=author" Peter Kracke,  HYPERLINK "http://pubs.acs.org/action/doSearch?action=search&author=Green%2C+William+H.&qsSearchArea=author" William H. Green,  HYPERLINK "http://pubs.acs.org/action/doSearch?action=search&author=Tester%2C+Jefferson+W.&qsSearchArea=author" Jefferson W. Tester,  HYPERLINK "http://pubs.acs.org/action/doSearch?action=search&author=Shafer%2C+Linda+M.&qsSearchArea=author" Linda M. Shafer, and  HYPERLINK "http://pubs.acs.org/action/doSearch?action=search&author=Timko%2C+Michael+T.&qsSearchArea=author" Michael T. Timko, Oxidative Desulfurization of Middle-Distillate Fuels Using Activated Carbon and Power Ultrasound, Energy and Fuels 26 , 51645176 (2012). Yury V. Suleimanov, Joshua W. Allen, and William H. Green, RPMDrate: bimolecular chemical reaction rates from ring polymer molecular dynamics, Computer Physics Communications 184(3), 833-840 (2013). Gregory R. Magoon and William H. Green, Design and implementation of a next-generation software system for on-the-fly quantum and force field calculations in automated reaction mechanism generation, Computers & Chemical Engineering  HYPERLINK "http://www.informatik.uni-trier.de/~ley/db/journals/cce/cce52.html" \l "MagoonG13" 52, 35-45 (2013). Publications of William H. Green Ke R. Yang, Amrit Jalan, William H. Green, and Donald G. Truhlar, 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). Yongle Li, Yury V. Suleimanov, Ming-Hui Yang, William H. Green, and Hua Guo, 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, 48 (2013). Amrit Jalan, Richard H. West, and William H. Green,  An Extensible Framework for Capturing Solvent Effects in Computer Generated Kinetic Models , Journal of Physical Chemistry B 117, 2955-2970 (2013). Yongle Li, Yury V. Suleimanov, Jun Li, William H. Green, and Hua Guo,  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, 094307 (2013) . Shamel S. Merchant, Everton F. Zanoelo, Raymond L. Speth, Michael R. Harper, Kevin M. Van Geem, and William H. Green, Combustion and Pyrolysis of iso-Butanol: Experimental and Chemical Kinetic Modeling Study, Combustion & Flame 160, 1907-1929 (2013). Nils Hansen, Shamel S. Merchant, Michael R. Harper, William H. Green, The Predictive Capability of an Automatically Generated Combustion Chemistry Mechanism: Chemical Structures of Premixed iso-Butanol Flames, Combustion and Flame 160, 2343-2351 (2013). Nils Hansen, Shamel S. Merchant, Michael R. Harper, and William H. Green, Chemical Structures of Premixed iso-Butanol Flames, U.S. Combustion Meeting, May 2013 (Utah). Edward Blurock, Frederique Battin-Leclerc, Tiziano Faravelli, and William H. Green, Automatic generation of detailed mechanisms in Cleaner Combustion: Developing Detailed Chemical Kinetic Models, ed. by F. Battin-Leclerc, J. Simmie, and E. Blurock (Springer-Verlag, London, 2013). Zan Liu and William H. Green, Experimental investigation of sorbent for warm CO2 capture by pressure swing adsorption, Industrial and Engineering Chemistry Research 52(28), 96659673 (2013). Publications of William H. Green Joshua W. Allen, William H. Green, Yongle Li, Hua Guo, and Yury V. Suleimanov, Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 ! CH3 + H2O , J. Chem. Phys. 138, 221103 (2013). Amrit Jalan, Ionat M. Alecu, Ruben Meana-Paneda, Jorge Aguilera-Iparraguirre, Ke R. Yang, Shamel S. Merchant, Donald G. Truhlar, William H. Green,  New pathways for formation of acids and carbonyl products in low-temperature oxidation: The Korcek decomposition of g-ketohydroperoxides. Journal of the American Chemical Society 135(30) 11100-11114 (2013). [Editor s Highlight] Claudette Rosado-Reyes, Wing Tsang, Ionut Alecu, Shamel S. Merchant, William H. Green, Dehydration of Isobutanol and the Elimination of Water from Fuel Alcohols, Journal of Physical Chemistry A 117(31) 6724-6736 (2013). Amrit Jalan, Joshua W. Allen, and William H. Green, Chemically activated formation of organic acids in reactions of the Criegee intermediate with aldehydes and ketones, Physical Chemistry Chemical Physics 15, 16841-16852 (2013). Raymond L. Speth, Shev MacNamara, William H. Green, and Gilbert Strang, Balanced Splitting and Rebalanced Splitting, SIAM Journal on Numerical Analysis 51(6), 30843105 (2013). Pushkaraj R. Patwardhan, Michael T. Timko, Caleb A. Class, Robin E. Bonomi, Yuko Kida, Hector H. Hernandez, Jefferson W. Tester, and William H. Green, Supercritical water desulfurization of organic sulfides is consistent with free-radical kinetics, Energy and Fuels 27(10), 6108-6117 (2013). Joshua W. Allen, Connie Gao, Shamel S. Merchant, Adam M. Scheer, Subith S. Vasu, Oliver Welz, J.D. Savee, David L. Osborn, Changyoul Lee, Stijn Vranckx, Z. Wang, Fei Qi, Ravi X. Fernandes, William H. Green, M.Z. Hadi, Craig A. Taatjes, Concerted Development of Biofuel Production and Utilization: A Coordinated Investigation of Diisopropyl Ketone, a Prototypical Biofuel, Combustion & Flame 161, 711-724 (2014). Ayten Ates, Gisele Azimi, Ki-Hyouk Choi, William H. Green, and Michael T. Timko, The role of catalyst in supercritical water desulfurization, Applied Catalysis B 147, 144-155 (2014). Publications of William H. Green Zachary J. Buras, Rehab Elsamra, Amrit Jalan, Joshua Middaugh, & William H. Green, Direct Kinetic Measurements of Reactions between the Criegee Intermediate (CH2OO) and Alkenes, Journal of Physical Chemistry A 118, 1997-2006 (2014). Yongle Li, Yury V. Suleimanov, William H. Green, and Hua Guo, 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, 1989-1996 (2014). Yuko Kida, Caleb A. Class, Anthony J. Concepcion, Michael T. Timko, and William H. Green, Combining Experiment and Theory to Elucidate the Role of Supercritical Water in Sulfide Decomposition, Physical Chemistry Chemical Physics 16, 9220-9228 (2014). Gonzalez-Lavado, Eloisa, Jose C. Corchado, Yury V. Suleimanov, William H. Green, and Joaquin Espinosa-Garcia. Theoretical Kinetics Study of the O(3P) + CH4/CD4 Hydrogen Abstraction Reaction: The Role of Anharmonicity, Recrossing Effects, and Quantum Mechanical Tunneling. Journal of Physical Chemistry A 118, 32433252 (2014). M.T. Timko, Ezequiel Schmois, Pushkaraj Patwardhan, Yuko Kida, Caleb Class, William H. Green, Robert K. Nelson and Christopher M. Reddy, Response of Different Types of Sulfur Compounds to Oxidative Desulfurization, Energy & Fuels 28, 2977-2983 (2014). Ray L. Speth, Eric Chow, Robert Malina, Steven Barrett, John B. Heywood, and William H. Green, Environmental and Economic Benefits of Higher-Octane Gasoline, Environmental Science & Technology 48, 6561-6568 (2014). Zachary J. Buras, Rehab I.M. Elsamra, and William H. Green, Direct Determination of the Simplest Criegee Intermediate (CH2OO) Self-Reaction Rate, Journal of Physical Chemistry Letters 5, 2224-2228 (2014). Zan Liu and William H. Green, "Analysis of adsorbent-based warm CO2 capture technology for Integrated Gasification Combined Cycle (IGCC) power plants", Industrial & Engineering Chemistry Research 53, 11145-11158 (2014). Angi Acocella, Emmanuel Lim, Kevin Cedrone, Leslie Bromberg, Srinivas Seethamraju, Daniel Cohn, William Green, System and Market Analysis of Methanol Production Using Compact Reformers, ASME ES2014-6518 (2014). doi:10.1115/ES2014-6518 Publications of William H. Green Nick M Vandewiele, Gregory R Magoon, Kevin M Van Geem, Marie-Franoise Reyniers, William H Green, Guy B Marin, Experimental and Modeling Study on the Thermal Decomposition of Jet Propellant 10, Energy & Fuels 8, 4876-4985 (2014). Yuko Kida, Adam G. Carr, and William H. Green, 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 & Fuels 28, 6589-6595 (2014). Kirill Prozument, Yury V. Suleimanov, Beat Buesser, James M. Oldham, William H. Green, Arthur G. Suits, and Robert W. Field, A Signature of Roaming Dynamics in the Thermal Decomposition of Ethyl Nitrite: Chirped Pulse Rotational Spectroscopy and Kinetic Modeling, Journal of Physical Chemistry Letters 5, 3641-3648 (2014). Ricardo Perez de Tudela, Yury V. Suleimanov, Jeremy O. Richardson, Vicente Saez Rabanos, William H. Green, and F. Javier Aoiz,  Stress Test for Quantum Dynamics Approximations: Deep Tunnelling in the Muonium Exchange Reaction D+HMu = H + DMu , Journal of Physical Chemistry Letters 5, 4219-4224 (2014). Yury V. Suleimanov, Wendi J. Kong, Hua Guo, and William H. Green, Ring Polymer Molecular Dynamics: Rate Coefficient Calculations for Energetically Symmetric (Near Thermoneutral) Insertion Reactions X+ H2 = XH + H (X=C(1D),S(1D)), Journal of Chemical Physics 141, 244103 (2014). Nick M. Vandewiele, Gregory R. Magoon, Kevin M. Van Geem, Marie-Franoise Reyniers, William H. Green, Guy B. Marin, Kinetic Modeling of Jet-Propellant 10 Pyrolysis, Energy & Fuels 29, 413-427 (2015). Ruben Van de Vijver, Nick M. Vandewiele, Aron G. Vandeputte, Kevin M. Van Geem, Marie-Franoise Reyniers, William H. Green, and Guy B. Marin, Rule-Based Ab initio kinetic model for alkyl sulfide pyrolysis, Chemical Engineering Journal 278, 385-393 (2015). Stephen G. Newman, Kyoungmi Lee, Jianghuai Cai, Lu Yang, William H. Green, and Klavs F. Jensen, Continuous Thermal Oxidation of Alkenes with Nitrous Oxide in a Packed Bed Reactor, Industrial & Engineering Chemistry Research 54, 41664173 (2015). Michael T. Timko, Ahmed F. Ghoniem, and William H. Green, Upgrading and Desulfurization of Heavy Oils by Supercritical Water, Journal of Supercritical Fluids 96, 114-123 (2015). Publications of William H. Green Aleksandr Fridlyand, S. Scott Goldsborough, Kenneth Brezinsky, Shamel S. Merchant, William H. Green, Influence of Double Bond Position on the Oxidation of Decene Isomers, Proceedings of the Combustion Institute 35, 333-340 (2015). Caleb A. Class, Jorge Aguilera-Iparraguirre, and William H. Green. A Kinetic and Thermochemical Database for Organic Sulfur and Oxygen Compounds, Physical Chemistry Chemical Physics 17, 13625 (2015). Connie W. Gao, Aaron G. Vandeputte, Nathan W. Yee, William H. Green, Robin E. Bonomi, Gregory R. Magoon, Hsi-Wu Wong, Oluwayemisi O. Oluwole, David K. Lewis, Nick M. Vandewiele, Kevin M. Van Geem, JP-10 combustion studied with shock tube experiments and modeled with automatic reaction mechanism generation, Combustion and Flame 162, 3115-3129 (2015). Mark Mba Wright, Navid Seifkar, William H Green, Yuriy Roman-Leshkov, Natural Gas and Cellulosic Biomass: A Clean Fuel Combination? Determining the Natural Gas Blending Wall in Biofuel Production, Environmental Science & Technology 49, 81838192 (2015). Zachary J Buras, Enoch E Dames, Shamel S Merchant, Guozhu Liu, Rehab MI Elsamra and William H Green, Kinetics and Products of Vinyl + 1,3-Butadiene, a Potential Route to Benzene Journal of Physical Chemistry A 119, 73257338 (2015). 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 & Computation 11, 42484259 (2015). DOI: 10.1021/acs.jctc.5b00407 Adam G. Carr, Caleb A. Class, Lawrence T.C. Lai, Yuko Kida, Tamba E. Monrose, and William H. Green, Supercritical Water Treatment of Crude Oil and Hexylbenzene: An Experimental and Mechanistic Study on Alkylbenzene Decomposition, Energy & Fuels, 29, 52905302 (2015). Shamel S. Merchant, C. Franklin Goldsmith, Aron G. Vandeputte, Michael P. Burke, Stephen J. Klippenstein, and William H. Green, Understanding low-temperature first-stage ignition delay: Propane, Combustion & Flame 162, 3658-3673 (2015).  HYPERLINK "http://dx.doi.org/10.1016/j.combustflame.2015.07.005" \t "doilink" doi:10.1016/j.combustflame.2015.07.005 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, 86-97 (2015). Publications of William H. Green Remy Mevel, Karl Chatelain, Laurent Catoire, William H. Green, and Joseph E. Shepherd, Chemical Kinetics of Acetaldehyde Pyrolysis and Oxidation, 9th U.S. National Combustion Meeting, paper 114RK-0165 (2015). 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", Canadian Journal of Chemical Engineering 94, 613-622 (2016). doi: 10.1002/cjce.22433 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, Canadian Journal of Chemical Engineering 94, 623-635 (2016).  HYPERLINK "http://dx.doi.org/10.1002/cjce.22443" http://dx.doi.org/10.1002/cjce.22443 Connie W. Gao, Joshua W. Allen, William H. Green, and Richard H. West, Reaction Mechanism Generator: Automatic Construction of Chemical Kinetic Mechanisms, Computer Physics Communications 203, 212-225 (2016). doi: 10.1016/j.cpc.2016.02.013  HYPERLINK "https://www.sciencedirect.com/science/article/pii/S0010465516300285" https://www.sciencedirect.com/science/article/pii/S0010465516300285 Enoch E. Dames, Andrew S. Rosen, Brian W. Weber, Connie W. Gao, Chih-Jen Sung, and William H. Green, A detailed combined experimental and theoretical study on dimethyl ether / propane blended oxidation, Combustion & Flame 168, 310-330 (2016). 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, 474-488 (2016). 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, 544-555 (2016).  HYPERLINK "http://dx.doi.org/10.1002/kin.21015" http://dx.doi.org/10.1002/kin.21015 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, Journal of Supercritical Fluids 117, 80-88 (2016).  HYPERLINK "http://dx.doi.org/10.1016/j.supflu.2016.05.017" http://dx.doi.org/10.1016/j.supflu.2016.05.017 Publications of William H. Green Caleb A. Class, Mengjie Liu, Aron G. Vandeputte, and William H. Green, Automatic Mechanism Generation for Pyrolysis of Di-tert-Butyl Sulfide, Physical Chemistry Chemical Physics 18, 21651 21658 (2016).  HYPERLINK "http://dx.doi.org/10.1039/C6CP02202B" http://dx.doi.org/10.1039/C6CP02202B 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 33, 350-359 (2017).  HYPERLINK "http://dx.doi.org/10.2514/1.B36217" http://dx.doi.org/10.2514/1.B36217 Kehang Han, William H. Green, Richard H. West, On-the-Fly Pruning for Rate-Based Reaction Mechanism Generation, Computers and Chemical Engineering 100, 1-8 (2017).  HYPERLINK "http://dx.doi.org/10.1016/j.compchemeng.2017.01.003" http://dx.doi.org/10.1016/j.compchemeng.2017.01.003 Alon Grinberg Dana, Soumya Gudiyella, William H. Green, Santosh J. Shanbhogue, Dan Michaels, Nadim W. Chakroun, and Ahmed Ghoniem. "Automated Generation of Chemical Mechanisms for Predicting Extinction Strain Rates with Applications in Flame Stabilization and Combustion Instabilities", 55th AIAA Aerospace Sciences Meeting, AIAA SciTech Forum, (AIAA 2017-0835)  HYPERLINK "http://dx.doi.org/10.2514/6.2017-0835" http://dx.doi.org/10.2514/6.2017-0835 Hongmin Wang, D. Wayne Blaylock, Anh H. Dam, Shirley E. Liland, Kumar R. Rout, Yi-An Zhu, William H. Green, Anders Holmen, and De Chen, Steam Methane Reforming on a Ni-based Bimetallic Catalyst: Density Functional Theory and Experimental Studies of the Catalytic Consequence of Surface Alloying of Ni with Ag., Catalysis Science & Technology 7, 1713 -1725 (2017).  HYPERLINK "http://dx.doi.org/10.1039/C7CY00101K" http://dx.doi.org/10.1039/C7CY00101K Connor W. Coley, Regina Barzilay, Tommi S. Jaakkola, William H. Green & Klavs F. Jensen, Prediction of organic reaction outcomes using machine learning, ACS Central Science 3(5), 434-443 (2017).  HYPERLINK "http://dx.doi.org/10.1021/acscentsci.7b00064" http://dx.doi.org/10.1021/acscentsci.7b00064 Manish Shetty, Karthick Murugappan, William H. Green, and Yuriy Roman-Leshkov, Structural properties and reactivity trends of molybdenum oxide catalysts supported on zirconia for the hydrodeoxygenation of anisole ACS Sustainable Chemistry and Engineering 5(6), 5293-5301 (2017).  HYPERLINK "http://dx.doi.org/10.1021/acssuschemeng.7b00642" http://dx.doi.org/10.1021/acssuschemeng.7b00642 Publications of William H. Green Connor W. Coley, Regina Barzilay, William H. Green, Tommi S. Jaakkola & Klavs F. Jensen, Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction, Journal of Chemical Information & Modeling 57(8), 1757-1772 (2017).  HYPERLINK "http://dx.doi.org/10.1021/acs.jcim.6b00601" http://dx.doi.org/10.1021/acs.jcim.6b00601 Manish Shetty, Beat Buesser, Yuriy Roman-Leshkov, and William H. Green,  Computational investigation of hydrodeoxygenation (HDO) of acetone to propylene on -MoO3 (010) surface , Journal of Physical Chemistry C 121(33), 17848-17855 (2017).  HYPERLINK "http://dx.doi.org/10.1021/acs.jpcc.7b02942" http://dx.doi.org/10.1021/acs.jpcc.7b02942 Anne-Catherine Bdard, Ashley R. Longstreet, Joshua Britton, Yuran Wang, Hideki Moriguchi, Robert W. Hicklin, William H. Green and Timothy F. Jamison, Minimizing E-factor in the continuous-flow synthesis of diazepam and atropine, Bioorganic and Medicinal Chemistry 25(23), 6233-6241 (2017).  HYPERLINK "https://doi.org/10.1016/j.bmc.2017.02.002" \o "Persistent link using digital object identifier" \t "_blank" https://doi.org/10.1016/j.bmc.2017.02.002 Connor W. Coley, Luke Rogers, William H. Green, and Klavs F. Jensen, Computer-Assisted Retrosynthesis Based on Molecular Similarity, ACS Central Science 3(12),12371245 (2017).  HYPERLINK "http://doi.dx.org/10.1021/acscentsci.7b00355" http://doi.dx.org/10.1021/acscentsci.7b00355 Alan E. Long, Shamel S. Merchant, Aron G. Vandeputte, Hans-Heinrich Carstensen, Alexander J. Vervust, Guy B. Marin, Kevin M. Van Geem, and William H. Green, Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination, Combustion & Flame 187, 247-256 (2018).  HYPERLINK "https://doi.org/10.1016/j.combustflame.2017.09.008" \o "Persistent link using digital object identifier" \t "_blank" https://doi.org/10.1016/j.combustflame.2017.09.008 Colin M. Grambow, Adeel Jamal, Yi-Pei Li, William H. Green, Judit Zador, Yury V. Suleimanov, Unexpected Unimolecular Reaction Pathways of a g-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods , Journal of the American Chemical Society 140, 1035-1048 (2018).  HYPERLINK "http://dx.doi.org/10.1021/jacs.7b11009" http://dx.doi.org/10.1021/jacs.7b11009 Kehang Han, Adeel Jamal, Colin M. Grambow, Zachary J. Buras, William H. Green, An Extended Group Additivity Method for Polycyclic Thermochemistry Estimation, International Journal of Chemical Kinetics 50, 294-303 (2018).  HYPERLINK "https://doi.org/10.1002/kin.21158" https://doi.org/10.1002/kin.21158 Peng Zhang, Nathan W. Yee, Sorin V. Filip, Casey E. Hetrick, Bin Yang, William H. Green, Modeling Study of the anti-knock tendency of substituted phenols as additives: An application of the Reaction Mechanism Generator (RMG), Physical Chemistry Chemical Physics 20, 10637-10649(2018). Special Issue Bunsentagung: Kinetics in the Real World.  HYPERLINK "https://dx.doi.org/10.1039/C7CP07058F" https://dx.doi.org/10.1039/C7CP07058F Publications of William H. Green Connor W. Coley, Luke Rogers, William H. Green, Klavs F. Jensen, SCScore: Synthetic Complexity Learned from a Reaction Corpus, Journal of Chemical Information and Modeling 58(2), 252261 (2018).  HYPERLINK "https://pubs.acs.org/doi/10.1021/acs.jcim.7b00622" https://pubs.acs.org/doi/10.1021/acs.jcim.7b00622 Alon G. Dana, Beat Buesser, Shamel S. Merchant, and William H. Green, Automated Reaction Mechanism Generation Including Heteroatoms: Nitrogen, International Journal of Chemical Kinetics 50, 223-258 (2018).  HYPERLINK "http://dx.doi.org/10.1002/kin.21154" http://dx.doi.org/10.1002/kin.21154 Alexander J. Vervust, Marko R. Djokic, Shamel S. Merchant, Hans-Heinrich Carstensen, Alan E. Long, Guy B. Marin, William H. Green, and Kevin M. Van Geem, Detailed experimental and modeling study of cyclopentadiene pyrolysis in the presence of ethene, Energy & Fuels 32, 3290-3934 (2018).  HYPERLINK "https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.7b03560" https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.7b03560 Lawrence Lai, Soumya Gudiyella, Mengjie Liu, William H. Green, Chemistry of Alkylaromatics Reconsidered, Energy & Fuels 32, 5489-5500 (2018).  HYPERLINK "https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.8b00069" https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.8b00069 Luc Vereecken, Bernard Aumont, Ian Barnes, Joseph W. Bozzelli, M.R. Gillen, A. Mellouki, Mark A. Goldman, William H. Green, S. Madronich, J.J. Orlando, B. Picquet-Varrault, Andrew R. Rickard, William R. Stockwell, Timothy J. Wallington, William P.L. Carter, Perspective on Mechanism Development and Structure-Activity Relationships for Gas-phase Atmospheric Chemistry, International Journal of Chemical Kinetics 50, 435-469 (2018).  HYPERLINK "http://dx.doi.org/10.1002/kin.21172" http://dx.doi.org/10.1002/kin.21172 Soumya Gudiyella, Lawrence Lai, Isaiah H. Borne, Geoffrey A. Tompsett, Michael T. Timko, Ki-Hyouk Choi, Mohnnad H. Alabsi, William H. Green, An experimental and modeling study of vacuum residue upgrading in supercritical water, AIChE Journal 64, 1732-1743 (2018).  HYPERLINK "http://dx.doi.org/10.1002/aic.16131" http://dx.doi.org/10.1002/aic.16131 Erik Ninnemann, Samuel Barak, Owen Pryor, William H. Green, Kuiwen Zhang, William J. Pitz, Subith Vasu, Shock tube and CO laser-absorption measurements during cyclopentanone oxidation, paper 1B02, Eastern States Section of the Combustion Institute, March 2018.  HYPERLINK "http://sites.psu.edu/essci2018/downloads/" http://sites.psu.edu/essci2018/downloads/ Publications of William H. Green Zachary J. Buras, Te-Chun Chu, Adeel Jamal, Nathan W. Yee, Joshua E. Middaugh and William H. Green Phenyl Radical + Propene: A Prototypical Reaction Surface for Aromatic-Catalyzed 1,2-Hydrogen-Migration and Subsequent Resonance-Stabilized Radical Formation, Physical Chemistry Chemical Physics 20, 13191-13214 (2018). DOI:  HYPERLINK "https://doi.org/10.1039/C8CP01159A" \o "Link to landing page via DOI" \t "_blank" 10.1039/C8CP01159A Connor W. Coley, William H. Green, and Klavs F. Jensen, Machine Learning in Computer-Aided Synthesis Planning, Accounts of Chemical Research 51(5), 12811289 (2018).  HYPERLINK "https://pubs.acs.org/doi/10.1021/acs.accounts.8b00087" https://pubs.acs.org/doi/10.1021/acs.accounts.8b00087 Alan E. Long, Raymond L. Speth, and William H. Green, Ember: an open-source, transient solver for 1-d reacting flow using large kinetic models, applied to strained extinction, Combustion & Flame 195, 105-116 (2018).  HYPERLINK "https://doi.org/10.1016/j.proci.2018.06.097" \o "Persistent link using digital object identifier" \t "_blank" https://doi.org/10.1016/j.proci.2018.06.097 Ryan Gillis, William H. Green, and Khalid al-Ali, Thermochemical Production of Hydrogen from Hydrogen Sulfide with Iodine Thermochemical Cycles, International Journal of Hydrogen Energy 43(29), 12939-12947 (2018).  HYPERLINK "https://doi.org/10.1016/j.ijhydene.2018.04.217" \o "Persistent link using digital object identifier" \t "_blank" https://doi.org/10.1016/j.ijhydene.2018.04.217 Joshua E. Middaugh, Zachary J. Buras, Mickael Matrat, Te-Chun Chu, Young-Seok Kim, Ionut M. Alecu, AnGayle K. Vasiliou, C. Franklin Goldsmith, and William H. Green A combined photoionization time-of-flight mass spectrometry and laser absorption spectrometry flash photolysis apparatus for simultaneous determination of reaction rates and product branching, Review of Scientific Instruments 89, 074102 (2018). HYPERLINK "https://doi.org/10.1063/1.5024399" https://doi.org/10.1063/1.5024399 Soumya Gudiyella, Zachary J. Buras, Te-Chun Chu, Istvan Lengyel, Sreekanth Pannala, and William H. Green, A modeling study of high-temperature pyrolysis of natural gas, Industrial & Engineering Chemistry Research 57(22), 74047420 (2018).  HYPERLINK "https://pubs.acs.org/doi/abs/10.1021/acs.iecr.8b00758" https://pubs.acs.org/doi/abs/10.1021/acs.iecr.8b00758 I-Yun Lisa Hsieh, Paul Natsuo Kishimoto, William H. Green, Incorporating Adoption, Income Inequality, and Multiple Uncertainties into Projections of Chinese Private Car Sales & Stock, Transportation Research Record (2018).  HYPERLINK "https://doi.org/10.1177%2F0361198118791361" https://doi.org/10.1177/0361198118791361 Kehang Han and William H. Green, A Fragment-based Mechanistic Kinetic Modeling Framework for Complex Systems, Industrial & Engineering Chemistry Research 57, 1402214030 (2018).  HYPERLINK "https://pubs.acs.org/doi/abs/10.1021/acs.iecr.8b02870" https://pubs.acs.org/doi/abs/10.1021/acs.iecr.8b02870 Publications of William H. Green Hao Zhao, Alon Grinberg Dana, Zhunhua Zhang, William H. Green, and Yiguang Ju, Experimental and Modeling Study of the Mutual Oxidation of N-pentane and Nitrogen Dioxide at Low and High Temperatures in a Jet Stirred Reactor, Energy 165, 727-738 (2018).  HYPERLINK "https://doi.org/10.1016/j.energy.2018.10.013" \o "Persistent link using digital object identifier" \t "_blank" https://doi.org/10.1016/j.energy.2018.10.013 Hanyu Gao, Thomas J. Struble, Connor W. Coley, Yuran Wang, William H. Green, Klavs F. Jensen, Using Machine Learning to Predict Suitable Conditions for Organic Reactions, ACS Central Science4,14651476 (2018).  HYPERLINK "https://doi.org/10.1021/acscentsci.8b00357" https://doi.org/10.1021/acscentsci.8b00357 Sarah Khanniche, Lawrence Lai, & William H. Green, Kinetics of intramolecular Phenyl Migration and Fused Ring Formation in Hexylbenzene Radicals. J. Phys. Chem. A 122, 97789791 (2018).  HYPERLINK "https://doi.org/10.1021/acs.jpca.8b09749" https://doi.org/10.1021/acs.jpca.8b09749 Mengjie Liu & William H. Green, Capturing Aromaticity in Automated Mechanism Generation Software, Proceedings of the Combustion Institute 37, 575-581 (2019).  HYPERLINK "https://doi.org/10.1016/j.proci.2018.06.006" \o "Persistent link using digital object identifier" \t "_blank" https://doi.org/10.1016/j.proci.2018.06.006 Kuiwen Zhang, Nitin Lokachari, Erik Ninnemann, Sarah Khanniche, William H. Green, Henry J. Curran, Subith S. Vasu, William Pitz, An experimental, theoretical, and modeling study of the ignition behavior of cyclopentanone, Proceedings of the Combustion Institute 37, 657-665 (2019).  HYPERLINK "https://doi.org/10.1016/j.proci.2018.06.097" \o "Persistent link using digital object identifier" \t "_blank" https://doi.org/10.1016/j.proci.2018.06.097 Alan E. Long, Hugo Burbano, Raymond L. Speth, Ashkan Movaghar, Fokion N. Egolfopoulos, and William H. Green, An apparatus-independent extinction strain rate in counter-flow flames, Proceedings of the Combustion Institute 37 19791987 (2019).  HYPERLINK "https://doi.org/10.1016/j.proci.2018.06.130" \o "Persistent link using digital object identifier" \t "_blank" https://doi.org/10.1016/j.proci.2018.06.130 Murat Keceli, Sarah Elliott, Yi-Pei Li, Matthew S. Johnson, Carlo Cavallotti, Yuri Georgievskii, William H. Green, Matteo Pelucchi, Justin M. Wozniak, Ahren W. Jasper, Stephen J. Klippenstein, Automated Computational Thermochemistry for Butane Oxidation: A Prelude to Predictive Automated Combustion Kinetics, Proceedings of the Combustion Institute 37, 363-371 (2019).  HYPERLINK "https://doi.org/10.1016/j.proci.2018.07.113" \o "Persistent link using digital object identifier" \t "_blank" https://doi.org/10.1016/j.proci.2018.07.113 Connor W. Coley, Wengong Jin, Luke Rogers, Tommi S. Jaakola, William H. Green, Regina Barzilay, Klavs F. Jensen, An interpretable neural model for the prediction of organic chemical reactivity, Chemical Science (accepted).  HYPERLINK "https://doi.org/10.1039/C8SC04228D" \t "_blank" https://doi.org/10.1039/C8SC04228D Publications of William H. Green Te-Chun Chu, Zachary J. Buras, Patrick Owald, Mengjie Liu, Mark J. Goldman, and William H. Green, Modeling of aromatics formation in fuel-rich methane oxy-combustion with an automatically generated pressure-dependent mechanism Phys. Chem. Chem. Phys. 21, 813-832 (2019).  HYPERLINK "https://doi.org/10.1039/C8CP06097E" https://doi.org/10.1039/C8CP06097E Alan E. Long, Raymond Speth, & William H. Green, Numerical investigation of strained extinction at engine-relevant pressures: pressure dependence and sensitivity to chemical and physical parameters. Combustion & Flame (2019, accepted, in press). William H. 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hx^7jh: hx^7U hM"hx^7hx^7hx^75h@{hx^76 hx^76hx^7 h_&h!Mjhqvh!MB*Uphhqvh!MB*phh!MB*phhqvh!M0JK5B*]phhqvh!M6h/h!M0J)jh!MUh!Mh_&h!MB*ph cjnsxy{ 457L*+,  457FHIJ}yrjfjhzjhzU hzhzhx^7hx^7hx^75 h}nh$hh$0J)B* phsjhh$U hh$h@{h$6 h$6h$hYh: h!M0J)B* phs h: h!Mjh: h!MU h!Mh!Mh!Mh!M5h!M h!M6h@{h!M6'45689:Z\i@BYZǸۗxqiK:hyojhyojB*CJOJQJ^JaJfHphwwwq h..hS 6 h6hS h..hS H*^Jh..hS ^Jhh5hS h8h_&0J)B*CJOJQJ^JaJfHphq jh_&U h_&h_&h_&h6haa 6h;haa 6haa h$jhzU'hz0J)B* CJOJQJ^JaJphs89:[\|}jkV & F gd0gd gd} & F gd}0^gd0gdBB & F gdBB & F gdqv ^gd$ h^ha$gdyoj gd0gdS Z\eno9 ,4NعԞ{t{rjbjhBBhP6hBBhL6U h3 4h3 4h3 4hLhBBh.hO}hqvh6 h6hh-h/hqv0J)@OJQJfHq h/hqv0J)#hqv@OJQJfHq hqvjhqvUhyojhyojhyojfHq hyojfHq $in Mathematical Modeling of Complex Reaction Systems, ed. by Tiziano Faravelli, Flavio Manenti, and Eliseo Ranzi (accepted) I-Yun Lisa Hsieh, Menghsuan Pan, Yet-Ming Chiang, and William H. Green, Learning only buys you so much: practical limits on battery price reduction, Applied Energy 239, 218-224 (2019).  HYPERLINK "https://doi.org/10.1016/j.apenergy.2019.01.138" https://doi.org/10.1016/j.apenergy.2019.01.138 Mark J. Goldman, Shuhei Ono, and William H. Green, Accepted method for computing X+X rates is incorrect, causes large errors in isotope analysis, J. Phys. Chem. A (submitted, under revision). Mark J. Goldman, Nick Vandewiele, Shuhei Ono and William H. Green, Computer Generated Isotope Model Achieves Experiment-Level Accuracy of Fidelity for Position-Specific Isotope Analysis, Chemical Geology (submitted, under revision). Manish Shetty, Eric Anderson, William H. Green, & Yuriy Roman-Leshkov, Kinetic Analysis of the Reaction Mechanism for Anisole Conversion over Zirconia-Supported Molybdenum Oxide, J. Catalysis (submitted). Yi-Pei Li, Kehang Han, Colin A. Grambow, Self-evolving machine: A Continuously Improving Model for Molecular Thermochemistry, J. Phys. Chem. A (submitted, revised, resubmitted). I-Yun Lisa Hsieh and William H. Green, Shortage of Raw Materials Could Choke Our Electric Car Future, IAEE proceedings (submitted). Caleb A. Class, AnGayle Vasiliou, Yuko Kida, Michael T. Timko, and William H. Green, Detailed kinetic model for hexyl sulfide pyrolysis and its desulfurization by supercritical water, Physical Chemistry Chemical Physics (submitted, under revision) Ryan J. Gillis, Phalgun Lolur & William H. Green, H2 Generation from H2O and H2S through an Iodine Cycle, ACS Sustainable Chemistry & Engineering (submitted). Lawrence Lai and William H. Green, Thermochemistry and Kinetics of Intermolecular Addition of Radicals to Benzene and Alkylaromatics, Journal of Physical Chemistry A (submitted). Te-Chun Chu, Mica Smith, Awele B. Uwagwu, Zachary J. Buras, and William H. Green, From benzene to naphthalene, direct measurement of ring growth in polycyclic aromatic hydrocarbon formation, Joint Meeting of the US Sections of the Combustion Institute, Pasadena, CA March 2019. (submitted). Mica C. Smith, Te-Chun Chu, and William H. Green, C14 Polycyclic Aromatic Hydrocarbons are Formed by Acetylene Addition to Naphthyl Radicals, Joint Meeting of the US Sections of the Combustion Institute, Pasadena, CA March 2019. (submitted). Hao Zhao, Alon Grinberg Dana, Zhunhua Zhang, William H. Green, and Yiguang Ju, Studies of Low and High Temperature Oxidation of N-pentane with Nitric Oxide and Nitrogen Dioxide Additions in a Jet Stirred Reactor, Joint Meeting of the US Sections of the Combustion Institute, Pasadena, CA March 2019. (submitted). Mark R. Nimlos, Lintao Bu, Matthew S. Johnson, Dongil Kang, Gina M. Fioroni, Robert L. McCormick, Seonah Kim, Thomas D. Foust, S. Scott Goldsborough and William H. Green Low Temperature Oxidation of Methylpropyl Ether, Joint Meeting of the US Sections of the Combustion Institute, Pasadena, CA March 2019. (submitted). Lawrence Lai, Sarah Khanniche, & William H. Green, Thermochemistry and Group Additivity Values for Fused Two Ring Aromatic Species and Radicals, Journal of Physical Chemistry A (submitted).     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