Thermochemistry & Molecular Properties from Quantum Chemistry

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). link to paper

Raman Sumathi and William H. Green, Jr., "Thermodynamic Properties of Ketenes: Group Additivity Values from Quantum Chemical Calculations", Journal of Physical Chemistry A 106, 7937-7949 (2002) . link to paper

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 , 11141-11149 (2002). link to paper

Catherina D. Wijaya, Raman Sumathi, and William H. Green, Jr., "Thermodynamic Properties and Kinetic Parameters for Cyclic Ether formation from Hydroperoxalkyl Radicals ", Journal of Physical Chemistry A 107 (24) 4908-4920 (2003). link to paper

Raman Sumathi and William H. Green, Jr. "Oxygenate, Oxyalkyl, and Alkoxycarbonyl Thermochemistry and Rates fro Hydrogen Abstraction from Oxygenates", Physical Chemistry Chemical Physics 5 (16) 3402-3417 (2003). link to paper

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). link to paper

Bryan M. Wong and William H. Green, “Effects of Large-Amplitude Torsions on Partition Functions: Beyond the Conventional Separability Assumption”, Molecular Physics 103 (8) , 1027-1034 (2005). link to paper

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). link to paper

Richard West, Greg O. Beran, William H. Green, Jr., and Markus West, "First principles of thermochemistry for the production of TiO2 from TiCl4", J. Phys. Chem. A, 111 (18), 3560 -3565, 2007. link to paper

Robert W. Ashcraft, Sumathy Raman, and William H. Green, Jr., "Ab Initio Aqueous Thermochemistry: Application to the Oxidation of Hydroxylamine in Nitric Acid Solution", J. Phys. Chem. B., 111, 11968-11983 (2007). Link to paper

John Z. Wen, C. Franklin Goldsmith, Robert W. Ashcraft, and William H. Green
Detailed Kinetic Modeling of Iron Nanoparticle Synthesis from the Decomposition of FE(CO)5,  J.Phys.Chem.C, 111(15) pp 5677 - 5688 (2007). link to paper