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Papers

Publications

  1. Carol C. Kahler, Ellen Ansell, Carol Merton Upshur, and William H. Green, "A Crossed Molecular Beam Study of NO+O3®NO2*+O2: The Effect of Ozone Rotational Energy", Journal of Chemical Physics 80, 3644 (1984). pdf of paper

  2. 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). pdf of paper

  3. 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). pdf of paper

  4. 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). pdf of paper

  5. 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). pdf of paper

  6. 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). pdf of paper

  7. 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). pdf of paper

  8. Andrew Willetts, Nicholas C. Handy, William H. Green, and Dylan Jayatilaka, "Anharmonic Corrections to Vibrational Transition Intensities", Journal of Physical Chemistry 94, 5608 (1990). pdf of paper

  9. 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). pdf of paper

  10. 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). pdf of paper

  11. 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 A332, 297 (1990). pdf of paper

  12. 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). pdf of paper

  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).

  14. 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). pdf of paper

  15. 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). pdf of paper

  16. 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). pdf of paper

  17. 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). pdf of paper

  18. 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). pdf of paper

  19. 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).

  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). pdf of paper

  23. 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). pdf of paper

  24. 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). pdf of paper

  25. 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). pdf of paper

  26. David J. Tozer, Nicholas C. Handy, and William H. Green, “Exchange-Correlation Functionals from Ab Initio Electron Densities”, Chemical Physics Letters 273, 183 (1997). pdf of paper

  27. William H. Green, “Detailed Kinetic Models For Fuel Chemistry”, Preprints of the ACS Division of Petroleum Chemistry 43, 524-6 (1998).

  28. William H. Green, David J. Tozer and Nicholas C. Handy, “Learnings from Exchange-Correlation Potentials”, Chemical Physics Letters 290, 465 (1998). pdf of paper

  29. Roberta G. Susnow, Anthony M. Dean, and William H. Green, "Hydrogen Abstraction Rates via Density Functional Theory", Chemical Physics Letters 312, 262 (1999). pdf of paper

  30. David M. Matheu and William H. Green, "A priori Falloff Analysis for OH + NO2", International Journal of Chemical Kinetics 32, 245-262 (2000). pdf of paper

  31. 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). pdf of paper

  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). pdf of paper

  35. 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). pdf of paper

  36. 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). pdf of paper

  37. 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). pdf of paper

  38. 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). pdf of paper

  39. Douglas A. Schwer and William H. Green, Jr., "Split-Operator Methods forComputing Steady-State Reacting Flow-fields", Proceedings of the15th AIAA Computational Fluid Dynamics Conference, June 11-14, 2001, Anaheim, CA. pdf of paper

  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). pdf of paper

  42. 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). pdf of paper

  43. Raman Sumathi, Hans-Heinrich Carstensen, and William H. Green, Jr. "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). pdf of paper

  44. 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). pdf of paper

  45. Jing Song, George Stephanopoulos, and William H. Green, Jr., “Valid Parameter Range Analyses for Chemical Reaction Kinetic Models”, Chemical Engineering Science 57, 4475 (2002). pdf of paper

  46. 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). pdf of paper

  47. 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). pdf of paper

  48. 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). pdf of paper

  49. Raman Sumathi and William H. Green, Jr., “A priori Rate Constants for Kinetic Modeling”, Theoretical Chemistry Accounts 108, 187-213 (2002). pdf of paper

  50. 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). pdf of paper

  51. 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). pdf of paper

  52. 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). pdf of paper

  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)

  54. 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). pdf of paper

  55. 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). pdf of paper

  56. 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). pdf of paper

  57. 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). pdf of paper

  58. 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). pdf of paper

  59. 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). pdf of paper

  60. 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). pdf of paper

  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 presented 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, “ReducedModels 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).

  64. 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). pdf of paper

  65. 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). pdf of paper

  66. 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). pdf of paper

  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. pdf of paper

  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).

  69. 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, 371–380 (2004). pdf of paper

  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). pdf of paper

  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).

  72. 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). pdf of paper

  73. 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). pdf of paper

  74. 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). pdf of paper

  75. 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). pdf of paper

  76. Joanna Yu, Raman Sumathi, and William H. Green, Jr., “Accurate and Efficient Method for Predicting Thermochemistry of Polycyclic Aromatic Hydrocarbons”, Journal of the American Chemical Society 126(39), 12685-12700 (2004). pdf of paper

  77. Binita Bhattacharjee, William H. Green, and Paul I. Barton, “Interval Methods for Semi-Infinite Programs”, Computational Optimization and Applications 30, 63-93 (2005). pdf of paper

  78. 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). pdf of paper

  79. 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). pdf of paper

  80. 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). pdf of paper

  81. 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). pdf of paper

  82. J. Samuel Arey, William H. Green, and Philip M. Gschwend, “The Electrostatic Origin of Abraham’s Solute Polarity Parameter”, Journal of Physical Chemistry B 109(15), 7564-7573 (2005). pdf of paper

  83. Sam Arey, William H. Green, and Philip Gschwend, “The Electrostatic Origin of Abraham’s 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).

  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).

  89. 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, A. Wagner, Theresa Windus, Christine Yang, “A Collaborative Informatics Infrastructure for Multi-Scale Science”, Cluster Computing 8, 243-253 (2005). pdf of paper

  90. 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). pdf of paper

  91. Kevin Van Geem, Marie Francoise Reyniers, Guy Marin, Jing Song, David M. Matheu, and William H. Green, “Automatic Reaction Network Generation using RMG for Steam Cracking of n-Hexane”, A.I.Ch.E. Journal 52(2), 718-730 (2006). pdf of paper

  92. 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). pdf of paper

  93. Hsi-Wu Wong, Mark C. Cesa, Joseph T. Golab, James F. Brazdil, and 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). pdf of paper

  94. 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(21), 6971-6977 (2006). pdf of paper

  95. 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). pdf of paper

  96. Jeffrey M. Zalc, William H. Green, and Enrique Iglesia, “NOx-Mediated Homogeneous Pathways for Formaldehyde Synthesis from Methane-Oxygen Mixtures”, Industrial & Engineering Chemistry Research 45(8), 2677-2688 (2006). pdf of paper

  97. 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). pdf of paper

  98. 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). pdf of paper

  99. 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). pdf of paper

  100. 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(18), 3560-3565 (2007). pdf of paper

  101. Sarah V. Petway, Huzeifa Ismail, William H. Green, Edgar G. Estupiñán, 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). pdf of paper

  102. 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).

  103. William H. Green, “Predictive Kinetics: A New Approach for the 21st Century”, Advances in Chemical Engineering (2006, accepted). pdf of paper

  104. 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). pdf of paper

  105. 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). pdf of paper

  106. 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). pdf of paper

  107. 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). pdf of paper

  108. Matthew S. Celnik, Richard West, Neal Morgan, Markus Kraft, Anna Moisala, John 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). pdf of paper

  109. 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”, J. Materials Chem., 18, 1561-1569 (2008). pdf of paper

  110. 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). pdf of paper

  111. 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). pdf of paper

  112. Robert W. Ashcraft, Sumathy Raman, and William H Green, "Predicted Reaction Rates of HxNyOz Intermediates in the Oxidation of Hydroxylamine by Aqueous Nitric Acid”, J. Phys. Chem. A 112, 7577-7593 (2008). pdf of paper

  113. William H. Green, “Building and Solving Accurate Combustion Chemistry Simulations”, Journal of the Combustion Society of Japan, 50, 19-28 (2008). pdf of paper

  114. 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).

  115. Robert W. Ashcraft and William H. Green, “Thermochemical Properties and Group Values for Nitrogen-Containing Molecules”,  J. Phys. Chem. A. 112, 9144–9152 (2008). pdf of paper

  116. 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].

  117. 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). Doi:10.1016/j.proci.2008.06.142 pdf of paper

  118. 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). doi:10.1016/j.apnum.2008.02.004 pdf of paper

  119. 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, 113, 1278-1286 (2009). pdf of paper

  120. 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, 113 4894-4908 (2009). Doi:10.1021/jp806527q pdf of paper

  121. Richard H. West, Raphael A Shirley, Markus Kraft, Claude F. Goldsmith, and William H. Green, “A Detailed Kinetic Model for Combustion Synthesis of Titania from TiCl4”, Combustion and Flame 156, 1764-1770 (2009). pdf of paper

  122. 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.

  123. 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.

  124. 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. pdf of paper

  125. 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. pdf of paper

  126. 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. pdf of paper

  127. 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). pdf of paper

  128. 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. pdf of paper

  129. 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).

  130. Amrit Jalan, Robert 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). pdf of paper

  131. 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). pdf of paper

  132. 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). pdf of paper

  133. 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.

  134. 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.

  135. 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). pdf of paper

  136. 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). pdf of paper

  137. 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). pdf of paper

  138. 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). pdf of paper

  139. 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). pdf of paper

  140. 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). pdf of paper

  141. 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).

  142. 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). pdf of paper

  143. 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 (2012, accepted, in press). pdf of paper

  144. 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 (submitted).

  145. 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. pdf of paper

  146.  Michael R. Harper, Shamel S. Merchant, William E. Boettcher, and William H. Green, “Hydrogen-abstraction rate coefficients for hydrocarbons and oxygenated hydrocarbons”, Journal of Physical and Chemical Reference Data (submitted).

  147. 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 (submitted).

  148. 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 (Vol. 80, 1 October 2012, Pages 128–133).

  149. 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).

  150. 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).

  151. C. Franklin Goldsmith, Gregory R. Magoon, and William H. Green, “Database of Small Molecule Thermochemistry for Combustion”, Journal of Physical Chemistry A 116, 9033–9057 (2012). [CEFRC]

  152. David J. Couling, Ujjal Das, and William H. Green, “Analysis of Hydroxide Sorbents for CO2 Capture from Warm Syngas”,  Industrial & Engineering Chemistry Research 51, 13473–13481 (2012)

  153. 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, 503–520 (2012)

  154. Yury V. Suleimanov, Joshua W. Allen, and William H. Green, “RPMDrate: bimolecular chemical reaction rates from ring polymer molecular dynamics”, Computer Physics Communication, 184, 833-840 (2013). pdf of paper

  155. 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 (submitted). [BES]

  156. Raymond L. Speth, Shev MacNamara, William H. Green, and Gilbert Strang,  “Balanced Splitting and Rebalanced Splitting”, SIAM Journal on Numerical Analysis (submitted) [CEFRC]

  157. 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 (submitted)

  158. 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 (submitted)

  159. 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 (submitted). [CEFRC]

  160. Michael R. Harper, Shamel S. Merchant, William E. Boettcher, and William H. Green, “Hydrogen-abstraction rate coefficients for hydrocarbons and oxygenated hydrocarbons”, Journal of Physical and Chemical Reference Data (submitted).

  161. 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 (submitted).

  162. Yongle Li, Yury Suleymanov, 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 (accepted). pdf of paper

  163. ongle Li, Yury Suleymanov, 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 Physical Chemistry (accepted). pdf of paper

  164. yten Ates, Gisele Azimi, Ki-Hyouk Choi, William H Green, and Michael T Timko, “The role of catalyst in supercritical water desulfurization”, Applied Catalysis B: Environmental (submitted)

 
Last Updated: May 3, 2013