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Dr. Timothy J Lee
Contact information for Dr. Lee: Email: tjlee at mail.arc.nasa.gov Telephone: +1 650-604-5208 Fax: +1 650-604-6779 Post: MS 245-1, NASA Ames Research Center, Moffett Field, CA 94035-1000 U.S.A. Read the press release about Dr. Lee's recent article in the Proceedings of the National Academy of Sciences, suggesting that the carrier of a mysterious red glow that is present throughout the Milky Way and other galaxies could be due to very unusual, nano-sized, carbon and hydrogen rich particles made of polycyclic aromatic hydrocarbons (PAHs). Awards, Honors, and Accomplishments: Elected a Fellow of the American Association for the Advancement of Science, 2005 NASA Group Achievement Award (Project Columbia Team), 2005 Elected a Fellow of the American Physical Society, 2001 NASA Group Achievement Award (Devices and Nanotechnology), 2000 Dirac Medal, 1998; awarded by the World Association of Theoretically Oriented Chemists (WATOC) to the most outstanding theoretical chemist in the world under the age of 40 NASA Exceptional Scientific Achievement Medal, 1998 NASA Ames Associate Fellow, 1997 Listed among the 400 most cited chemists in the world for the period 1981 to June, 1997 in a compilation by the Institute for Scientific Information. Who's Who in Science and Engineering, Vol. III, 1996 Outstanding Graduating Chemist, Colorado School of Mines, 1982 Who's Who Among Students in American Universities and Colleges, 1982 Lando Summer Research Fellowship at the University of Minnesota, 1981 American Chemical Society High School Chemistry Award, 1978 Who's Who Among American High School Students, 1977
Professional Society Memberships: Tau Beta Pi (Honorary Society of Engineers), since 1981 Phi Lambda Upsilon (Honorary Society of Chemists), since 1982 Sigma Xi (Honorary Scientific Research Society), since 1987 American Chemical Society American Physical Society (Fellow) American Association for the Advancement of Science (Fellow) American Geophysical Union
Editorial Duties and Organization of Conferences: Co-organizer of a symposium, Chemical Studies Important to Astrobiology, for the Physical Chemistry Division of the ACS, Boston, August, 2002. Editor of Spectrochimica Acta, Part A, January, 1999 through 2006. Member, Editorial Board of Molecular Physics, January, 1998 to December, 2002. Member, Editorial Advisory Board of Spectrochimica Acta, Part A, July, 1997 to December, 1998. Senior Editor of Asian Journal of Spectroscopy, February, 1997 to December, 1998. Co-Guest Editor for a special issue of Spectrochimica Acta, Part A entitled Theoretical Spectroscopy: State of the Science, March, 1999. Co-Guest Editor for the Bowen Liu memorial issue of Molecular Physics, February, 1999. Guest Editor for a special issue of Spectrochimica Acta, Part A entitled Ab Initio and Ab Initio Derived Force Fields: State of the Science, July, 1997. Co-organizer of the 1991 West Coast Theoretical Chemistry Conference, NASA Ames. Co-organizer of the 1989 West Coast Theoretical Chemistry Conference, IBM Almaden.
Publications by Dr. Tim Lee: 1. T. J. Lee and H. F. Schaefer, 'Vibrational Frequencies and Infrared Intensities for H2CN+, Protonated HCN,' J. Chem. Phys. 80, 2977 (1984). 2. T. J. Lee, D. J. Fox, H. F. Schaefer and R. M. Pitzer, 'Analytic Second Derivatives for Renner-Teller Potential Energy Surfaces: Examples of the Five Distinct Cases,' J. Chem. Phys. 81, 356 (1984). 3. J. Breulet, T. J. Lee and H. F. Schaefer, 'Comparison Between the s-Cis and Gauche Conformers of 1,3-Butadiene,' J. Am. Chem. Soc. 106, 6250 (1984). 4. T. J. Lee, A. Bunge and H. F. Schaefer, 'Toward the Laboratory Identification of Cyclopropenylidene,' J. Am. Chem. Soc. 107, 137 (1985). 5. T. J. Lee and H. F. Schaefer, 'Systematic Study of Molecular Anions within the Self-Consistent-Field Approximation: OH-, CN-, C2H-, NH2-, and CH3-,' J. Chem. Phys. 83, 1784 (1985). 6. N. C. Handy, R. D. Amos, J. F. Gaw, J. E. Rice, E. D. Simandiras, T. J. Lee, R. J. Harrison, W. D. Laidig, G. B. Fitzgerald, and R. J. Bartlett, 'The Evaluation of M(B)P(T)-2 Second Derivatives' in Geometrical Derivatives of Energy Surfaces and Molecular Properties, Eds. P. Jørgensen and J. Simons (D. Reidel, Dordrecht, 1986), pp. 170-191. 7. T. J. Lee, H. F. Schaefer and E. A. Magnusson, 'Geometrical Structures of Four Conformers of the Phosphocenium Ion, P(C5H5)2+. A Phosphorus Sandwich?,' J. Am. Chem. Soc. 107, 7239 (1985). 8. G. Fitzgerald, T. J. Lee, H. F. Schaefer and R. J. Bartlett, 'The Open Chain or Chemically Bonded Structure of H2O4, the Hydroperoxyl Radical Dimer,' J. Chem. Phys. 83, 6275 (1985). 9. Y. Yamaguchi, M. J. Frisch, T. J. Lee, H. F. Schaefer and J. S. Binkley, 'Analytic Evaluation of Infrared Intensities and Polarizabilities by Two-Configuration Self-Consistent-Field Wave Functions,' Theor. Chim. Acta 69, 337 (1986). 10. R. B. Remington, T. J. Lee and H. F. Schaefer, '[5]Paracylcophane: Molecular Structure and Implications for Aromaticity,' Chem. Phys. Lett. 124, 199 (1986). 11. N. C. Handy, T. J. Lee and W. H. Miller, 'Spin-Orbit and Diagonal Born-Oppenheimer Corrections for the Reaction F + H2 → HF + H,' Chem. Phys. Lett. 125, 12 (1986). 12. G. E. Scuseria, T. J. Lee, R. J. Saykally and H. F. Schaefer, 'Nitrogen Quadrupole Coupling Constants for HCN and H2CN+,' J. Chem. Phys. 84, 5711 (1986). 13. J. E. Rice, R. D. Amos, N. C. Handy, T. J. Lee and H. F. Schaefer, 'The Analytic Configuration Interaction Gradient Method: Application to the Cyclic and Open Isomers of the S3 Molecule,' J. Chem. Phys. 85, 963 (1986). 14. T. J. Lee and H. F. Schaefer, 'The Classical and Nonclassical Forms of Protonated Acetylene, C2H3+. Structures, Vibrational Frequencies and Infrared Intensities from Explicitly Correlated Wave Functions,' J. Chem. Phys. 85, 3437 (1986). 15. T. J. Lee, N. C. Handy, J. E. Rice, A. C. Scheiner and H. F. Schaefer, 'The Efficient Evaluation of Configuration Interaction Analytic Energy Second Derivatives Applied to HSOH,' J. Chem. Phys. 85, 3930 (1986). 16. G. E. Scuseria, T. J. Lee and H. F. Schaefer, 'Accelerating the Convergence of the Coupled Cluster Approach. The Use of the DIIS Method,' Chem. Phys. Lett. 130, 236 (1986). 17. J. E. Rice, T. J. Lee and H. F. Schaefer, 'Molecular Structure and Infrared Spectrum of Protonated Nitrous Oxide,' Chem. Phys. Lett. 130, 333 (1986). 18. T. J. Lee, 'The Development and Application of Energy Derivative Methods for Various Types of Configuration Interaction Wave Functions in Ab Initio Electronic Structure Theory,'' Ph.D. Thesis, University of California, Berkeley, 1986. 19. J. E. Rice, T. J. Lee, R. B. Remington, W. D. Allen, D. A. Clabo and H. F. Schaefer, '[5]Paracyclophane: An Important Example of Ring Strain and Aromaticity in Hydrocarbon Compounds,' J. Am. Chem. Soc. 109, 2902 (1987). 20. G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice and H. F. Schaefer, 'The Closed-Shell Coupled Cluster Single and Double Excitation (CCSD) Model for the Description of Electron Correlation. A Comparison with Configuration Interaction (CISD) Results,' J. Chem. Phys. 86, 2881 (1987). 21. T. J. Lee, J. E. Rice and H. F. Schaefer, 'The Infrared Spectrum of the Acetylene Radical Cation C2H2+. A Theoretical Study Using SCF, MCSCF, and CI Methods,' J. Chem. Phys. 86, 3051 (1987). 22. M. Okumura, L. I. Yeh, D. Normand, J. J. H. van den Biesen, S. W. Bustamente, Y. T. Lee, T. J. Lee, N. C. Handy and H. F. Schaefer, 'Radiative Decay Lifetimes of CH2-,' J. Chem. Phys. 86, 3807 (1987). 23. T. J. Lee, 'Theory for Externally Contracted Configuration Interaction Energy Gradients,' J. Chem. Phys. 87, 2825 (1987). 24. T. J. Lee, W. D. Allen and H. F. Schaefer, 'The Analytic Evaluation of Energy First Derivatives for Two-Configuration Self-Consistent-Field Configuration Interaction (TCSCF-CI) Wave Functions. Application to Ozone and Ethylene,' J. Chem. Phys. 87, 7062 (1987). 25. A. C. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee and H. F. Schaefer, 'Analytic Evaluation of Energy Gradients for the Coupled Cluster Wavefunction: Theory and Applications,' J. Chem. Phys. 87, 5361 (1987). 26. G. E. Scuseria, A. C. Scheiner, J. E. Rice, T. J. Lee and H. F. Schaefer, 'Analytic Evaluation of Energy Gradients for the Single and Double Excitation Coupled Cluster (CCSD) Wavefunction: A Comparison with Configuration Interaction (CISD,CISDT and CISDTQ) Results for the Harmonic Vibrational Frequencies, Infrared Intensities, Dipole Moment and Inversion Barrier of Ammonia,' Int. J. Quantum Chem. Symp. 21, 495 (1987). 27. T. J. Lee, G. E. Scuseria, J. E. Rice, A. C. Scheiner, and H. F. Schaefer, 'Comparison of Single and Double Excitation Coupled Cluster (CCSD) and Configuration Interaction (CI) Theories: Determination of Structure and Equilibrium Properties for Diatomic Molecules,' Chem. Phys. Lett. 139, 134 (1987). 28. E. D. Simandiras, R. D. Amos, N. C. Handy, T. J. Lee, J. E. Rice, R. B. Remington and H. F. Schaefer, 'Second-Order Perturbation Theory and Configuration Interaction Theory Applied to Medium Sized Molecules: Cyclopropane, Ethyleneimine, Ethylene Oxide, Fluoroethane and Acetaldehyde,' J. Am. Chem. Soc. 110, 1388 (1988). 29. T. J. Lee, J. E. Rice, R. B. Remington, W. D. Allen and H. F. Schaefer, 'How Bent Can a Benzene Be? Molecular Structure, Infrared Spectrum, and Energetics of [6]Paracyclophane,' Chem. Phys. 123, 1 (1988). 30. T. J. Lee, R. B. Remington, Y. Yamaguchi and H. F. Schaefer, 'The Effects of Triple and Quadruple Excitations in Configuration Interaction Procedures for the Quantum Mechanical Prediction of Molecular Properties,' J. Chem. Phys. 89, 408 (1988). 31. E. D. Simandiras, J. E. Rice, T. J. Lee, R. D. Amos and N. C. Handy, 'On the Necessity of f Functions for Bending Frequencies,' J. Chem. Phys. 88, 3187 (1988). 32. J. E. Rice, T. J. Lee and N. C. Handy, 'The Analytic Gradient for the Coupled Pair Functional Method: Formulae and Application for HCl, H2CO and the dimer H2CO … HCl,' J. Chem. Phys. 88, 7011 (1988). 33. T. J. Lee, J. E. Rice, R. B. Remington and H. F. Schaefer, 'The Molecular Structures of [7]Paracyclophane and [8]Paracyclophane,' Chem. Phys. Lett. 150, 63 (1988). 34. B. F. Yates, H. F. Schaefer, T. J. Lee and J. E. Rice, 'The Infrared Spectrum of F- … H2O,' J. Am. Chem. Soc. 110, 6327 (1988). 35. T. J. Lee and J. E. Rice, 'An Efficient Closed-Shell Singles and Doubles Coupled Cluster Method,' Chem. Phys. Lett. 150, 406 (1988). 36. T. J. Lee, J. E. Rice, G. E. Scuseria and H. F. Schaefer,'Theoretical Investigations of Molecules Composed Only of Fluorine, Oxygen and Nitrogen: Determination of the Equilibrium Structures of FOOF, (NO)2 and FNNF and the Transition State Structure for FNNF cis-trans Isomerization,'' Theor. Chim. Acta 75, 81 (1989). 37. T. J. Lee, A. Willetts, J. F. Gaw and N. C. Handy, 'The Molecular Structure and Vibrational Spectrum of the Cyclopropenyl Cation, C3H3+, and its Deuterated Isotopomers,'' J. Chem. Phys. 90, 4330 (1989). 38. T. J. Lee and J. E. Rice,'Silicocene, (C5H5)2Si, A Highly Symmetric Sandwich Compound?'' J. Am. Chem. Soc. 111, 2011 (1989). 39. G. E. Scuseria, T. J. Lee, A. C. Scheiner and H. F. Schaefer, 'Ordering of the O-O Stretching Vibrational Frequencies in Ozone,'' J. Chem. Phys. 90, 5635 (1989). 40. C. W. Bauschlicher, S. R. Langhoff, T. J. Lee and P. R. Taylor, 'The Effect of Higher than Double Excitations on the F+H2 → FH+H Barrier,'' J. Chem. Phys. 90, 4296 (1989). 41. T. J. Lee and P. R. Taylor, 'A Diagnostic for Determining the Quality of Single-Reference Electron Correlation Methods,'' Int. J. Quantum Chem. Symp. 23, 199 (1989). 42. T. J. Lee, 'A High Level Ab Initio Study of the Anionic Hydrogen-Bonded Complexes FH…CN-, FH…NC-, H2O…CN-, and H2O…NC-,'' J. Am. Chem. Soc. 111, 7362 (1989). 43. J. E. Rice, B. Liu, T. J. Lee and C. M. Rohlfing, 'The Structure of cis-Butadiene,'' Chem. Phys. Lett. 161, 277 (1989). 44. T. J. Lee, A. P. Rendell and P. R. Taylor, 'Theoretical Investigations of the Binding Energies and Structures of Ben and Mgn (n=3-5) Clusters,'' J. Chem. Phys. 92, 489 (1990). 45. P. R. Taylor, T. J. Lee, J. E. Rice and J. Almlöf, 'The Polarizabilities of Ne,'' Chem. Phys. Lett. 163, 359 (1989); Erratum, Chem. Phys. Lett. 189, 197 (1992). 46. T. J. Lee, A. P. Rendell and P. R. Taylor, 'Comparison of the Quadratic Configuration Interaction and Coupled-Cluster Electron Correlation Methods, Including the Effects of Triple Excitations,'' J. Phys. Chem. 94, 5463 (1990). 47. T. J. Lee and G. E. Scuseria, 'The Vibrational Frequencies of Ozone,'' J. Chem. Phys. 93, 489 (1990). 48. A. P. Rendell, T. J. Lee and P. R. Taylor, 'Vibrational Frequencies for Be3 and Be4,'' J. Chem. Phys. 92, 7050 (1990). 49. T. J. Lee, 'On the Energy Separation Between the Open and Cyclic Forms of Ozone,'' Chem. Phys. Lett. 169, 529 (1990). 50. G. E. Scuseria and T. J. Lee, 'Comparison of Coupled-Cluster Methods which Include the Effects of Connected Triple Excitations,'' J. Chem. Phys. 93, 5851 (1990). 51. T. J. Lee, A. P. Rendell and P. R. Taylor, 'Vibrations in Small Mg Clusters,'' J. Chem. Phys. 93, 6636 (1990). 52. J. D. Watts, I. Cernusak, J. Noga, R. J. Bartlett, C. W. Bauschlicher, T. J. Lee, A. P. Rendell and P. R. Taylor, 'Triple and Quadruple Excitation Contributions to the Binding in Be Clusters: Calibration Calculations on Be3,'' J. Chem. Phys. 93, 8875 (1990). 53. T. J. Lee and J. E. Rice, 'Theoretical Characterization of Tetrahedral N4,'' J. Chem. Phys. 94, 1215 (1991). 54. J. E. Rice, P. R. Taylor, T. J. Lee and J. Almlöf, 'The Determination of Accurate Dipole Polarizabilities α and γ for the Noble Gases,'' J. Chem. Phys. 94, 4972 (1991). 55. A. P. Rendell and T. J. Lee, 'An Efficient Formulation and Implementation of the Analytic Energy Gradient Method to the Single and Double Excitation Coupled-Cluster Wave Function: Application to Cl2O2,'' J. Chem. Phys. 94, 6219 (1991). 56. T. J. Lee and A. P. Rendell, 'Analytic Gradients for Coupled-Cluster Energies that Include Non-iterative Connected Triple Excitations: Application to cis- and trans-HONO,'' J. Chem. Phys. 94, 6229 (1991). 57. A. P. Rendell, T. J. Lee and A. Komornicki, 'A Parallel Vectorized Implementation of Triple Excitations in CCSD(T): Application to the Binding Energies of the AlH3, AlH2F, AlHF2, AlF3 Dimers,'' Chem. Phys. Lett. 178, 462 (1991). 58. T. J. Lee and A. P. Rendell, 'The Structure and Energetics of the HCN → HNC Transition State,'' Chem. Phys. Lett. 177, 491 (1991). 59. R. Lindh, J. E. Rice and T. J. Lee, 'The Energy Separation between the Classical and Non-classical Isomers of Protonated Acetylene. An Extensive Study in One- and N-particle Space Saturation,'' J. Chem. Phys. 94, 8008 (1991). 60. M. R. A. Blomberg, P. E. M. Siegbahn, T. J. Lee, A. P. Rendell and J. E. Rice, 'Binding Energies and Bond Distances of Ni(CO)x, x=1-4 – an Application of Coupled-Cluster Theory,'' J. Chem. Phys. 95, 5898 (1991). 61. T. J. Lee, A. P. Rendell and P. R. Taylor, 'The Structures, Binding Energies and Vibrational Frequencies of Ca3 and Ca4 – an Application of the CCSD(T) Method,'' Theor. Chim. Acta 83, 165 (1992). 62. T. J. Lee and J. E. Rice, 'An Ab Initio Study of the Molecular Structure and Vibrational Spectrum of Nitric Acid and its Protonated Forms,'' J. Phys. Chem. 96, 650 (1992). 63. T. J. Lee, 'Bond Distance and Vibrational Spectrum of the Molecular Cation NO2+,'' Chem. Phys. Lett. 188, 154 (1992). 64. A. P. Rendell, T. J. Lee, A. Komornicki, and S. Wilson, 'Evaluation of the Contribution from Triply Excited Intermediates to the Fourth-Order Perturbation Theory Energy on Intel Distributed Memory Supercomputers,'' Theor. Chim. Acta 84, 271 (1993). 65. M. Sodupe, C. W. Bauschlicher and T. J. Lee, 'On the Calculation of the Vibrational Frequencies of CuCO+, NiCO, and CuCH3,'' Chem. Phys. Lett. 189, 266 (1992). 66. J. E. Rice, G. E. Scuseria, T. J. Lee, P. R. Taylor and J. Almlöf, 'Connected Triple Excitations in Coupled-Cluster Calculations of Hyperpolarizabilities: Neon,'' Chem. Phys. Lett. 191, 23 (1992). 67. T. J. Lee, R. Kobayashi, N. C. Handy and R. D. Amos, 'Comparison of the Brueckner and Coupled-Cluster Approaches to Electron Correlation,'' J. Chem. Phys. 96, 8931 (1992). 68. T. J. Lee and J. E. Rice, 'The Proton Affinity of Methyl Nitrate: Less than the Proton Affinity of Nitric Acid,'' J. Am. Chem. Soc. 114, 8247 (1992). 69. J. Breidung, W. Schneider, W. Thiel and T. J. Lee, 'The Vibrational Frequencies of Difluoroethyne,'' J. Chem. Phys. 97, 3498 (1992). 70. A. P. Rendell, T. J. Lee and R. Lindh, 'Quantum Chemistry on Parallel Computer Architectures: Coupled-Cluster Theory Applied to the Bending Potential of Fulminic Acid,'' Chem. Phys. Lett. 194, 84 (1992). 71. S. S. Prasad and T. J. Lee, 'Equilibrium Constant for the Reaction ClO + O2 ↔ ClO⋅O2: Where It Stands, What Needs To Be Done and Why?'' J. Geophys. Res. 99, 8225 (1994). 72. T. J. Lee and J. E. Rice, 'FONO: A Difficult Case for Theory and Experiment,'' J. Chem. Phys. 97, 4223 (1992). 73. J. M. L. Martin, T. J. Lee, G. E. Scuseria, and P. R. Taylor, 'Ab Initio Multireference Study of the BN Molecule,'' J. Chem. Phys. 97, 6549 (1992). 74. J. A. Bentley, J. M. Bowman, B. Gazdy, T. J. Lee, and C. E. Dateo, 'A Global Ab Initio Potential for HCN/HNC, Exact Vibrational Energies, and Comparison to Experiment,'' Chem. Phys. Lett. 198, 563 (1992). 75. J. M. L. Martin, T. J. Lee, and P. R. Taylor, 'An Accurate Ab Initio Quartic Force Field for Ammonia,'' J. Chem. Phys. 97, 8361 (1992). 76. T. J. Lee, C. M. Rohlfing, and J. E. Rice, 'An Extensive Ab Initio Study of the Structures, Vibrational Spectra, Quadratic Force Fields and Relative Energetics of Three Isomers of Cl2O2,'' J. Chem. Phys. 97, 6593 (1992). 77. J. M. L. Martin and T. J. Lee, 'Accurate Ab Initio Quartic Force Fields for Borane and BeH2,'' Chem. Phys. Lett. 200, 502 (1992). 78. D. Jayatilaka and T. J. Lee, 'On the Form of Spin Orbitals for Open-Shell Restricted Hartree-Fock Reference Functions,'' Chem. Phys. Lett. 199, 211 (1992). 79. T. J. Lee and D. Jayatilaka, 'An Open-Shell Restricted Hartree-Fock Perturbation Theory Based on Symmetric Spin Orbitals,'' Chem. Phys. Lett. 201, 1 (1993). 80. G. C. Schatz, S. Florance, T. J. Lee, and C. W. Bauschlicher, 'Ab Initio Potential Energy Surface for IHI-: Simulation of IHI- Photodetachment Spectra,'' Chem. Phys. Lett. 202, 495 (1993). 81. T. A. Hein, W. Thiel, and T. J. Lee, 'Ab Initio Study of the Stability and Vibrational Spectra of Plumbane, Methylplumbane, and Homologous Compounds,'' J. Phys. Chem. 97, 4381 (1993). 82. R. Kobayashi, H. Koch, P. Jørgensen, and T. J. Lee, 'Comparison of Coupled Cluster and Brueckner Coupled Cluster Calculations of Molecular Properties,'' Chem. Phys. Lett. 211, 94 (1993). 83. J. M. L. Martin, T. J. Lee, and P. R. Taylor, 'An Accurate Ab Initio Quartic Force Field for Formaldehyde and Its Isotopomers,'' J. Mol. Spectrosc. 160, 105 (1993). 84. J. M. L. Martin and T. J. Lee, 'The Protonation of N2O Re-examined: A Case Study on the Reliability of Various Electron Correlation Methods for Minima and Transition States,'' J. Chem. Phys. 98, 7951 (1993). 85. D. Jayatilaka and T. J. Lee, 'Open-Shell Coupled-Cluster Theory,'' J. Chem. Phys. 98, 9734 (1993). 86. J. M. L. Martin, P. R. Taylor, and T. J. Lee, 'Accurate Ab Initio Quartic Force Fields for the Ions HCO+ and HOC+,'' J. Chem. Phys. 99, 286 (1993); Erratum, J. Chem. Phys. 99, 9326 (1993). 87. J. M. L. Martin, P. R. Taylor, and T. J. Lee, 'Accurate Ab Initio Quartic Force Fields for the N2O and CO2 Molecules,'' Chem. Phys. Lett. 205, 535 (1993). 88. T. J. Lee and J. E. Rice, 'Ab Initio Study of the Chlorine Nitrate Protonation Reaction: Implications for Loss of ClONO2 in the Stratosphere,'' J. Phys. Chem. 97, 6637 (1993). 89. J. M. Bowman, B. Gazdy, J. A. Bentley, T. J. Lee, and C. E. Dateo, 'Ab Initio Calculation of a Global Potential, Vibrational Energies and Wavefunctions for HCN/HNC, and a Simulation of the Ö Emission Spectrum,'' J. Chem. Phys. 99, 308 (1993). 90. T. J. Lee and A. P. Rendell, 'Ab Initio Characterization of ClOOH: Implications for Atmospheric Chemistry,'' J. Phys. Chem. 97, 6999 (1993). 91. N. E. Klepeis, A. L. L. East, A. G. Csaszar, W. D. Allen, T. J. Lee, and D. W. Schwenke, 'The [FHCl]- Molecular Anion: Structural Aspects, Global Surface, and Vibrational Eigenspectrum,'' J. Chem. Phys. 99, 3865 (1993). 92. T. J. Lee, C. E. Dateo, B. Gazdy, and J. M. Bowman, 'Accurate Quartic Force Fields and Vibrational Frequencies for HCN and HNC,'' J. Phys. Chem. 97, 8937 (1993). 93. T. J. Lee, 'A Coupled-Cluster Study of XNO (X=H, F, Cl): An Investigation of Weak X-N Single Bonds,'' J. Chem. Phys. 99, 9783 (1993). 94. T. J. Lee, 'Ab Initio Characterization of ClNO2, cis-ClONO and trans-ClONO,'' J. Phys. Chem. 98, 111 (1994). 95. R. J. Rico, T. J. Lee, and M. Head-Gordon, 'The Origin of Differences Between Coupled Cluster Theory and Quadratic Configuration Interaction for Excited States,'' Chem. Phys. Lett. 218, 139 (1994). 96. T. J. Lee, 'A Coupled-Cluster Study of HNO2 and FNO2,'' Chem. Phys. Lett. 216, 194 (1993). 97. M. Head-Gordon, R. J. Rico, M. Oumi, and T. J. Lee, 'A Doubles Correction to Electronic Excited States from Configuration Interaction in the Space of Single Excitations,'' Chem. Phys. Lett. 219, 21 (1994). 98. J. S. Francisco, S. P. Sander, T. J. Lee, and A. P. Rendell, 'Structures, Relative Stabilities and Spectra of Isomers of HClO2,'' J. Phys. Chem. 98, 5644 (1994). 99. T. J. Lee, 'A Comparative Coupled-Cluster Study of the XOCl and XClO (X=H, F, Cl) Isomers: An Investigation of Hypervalent Chlorine Compounds,'' J. Phys. Chem. 98, 3697 (1994). 100. T. J. Lee, A. P. Rendell, K. G. Dyall, and D. Jayatilaka, 'Open-Shell Restricted Hartree-Fock Perturbation Theory: Some Considerations and Comparisons,'' J. Chem. Phys. 100, 7400 (1994). 101. A. P. Rendell and T. J. Lee, 'Coupled-Cluster Theory Employing Approximate Integrals: An Approach to Avoid the Input/Output and Storage Bottlenecks,'' J. Chem. Phys. 101, 400 (1994). 102. T. J. Lee, 'A Coupled-Cluster Study of XON (X=H, F, Cl), and the XON ↔ XNO Transition States,'' Chem. Phys. Lett. 223, 431 (1994). 103. P. Jensen, Y. Li, G. Hirsch, R. J. Buenker, T. J. Lee, and I. N. Kozin, 'Fourfold Clusters of Rovibrational Energies in H2Te Studied with an Ab Initio Potential Energy Function,'' Chem. Phys. 190, 179 (1995). 104. C. E. Dateo, T. J. Lee, and D. W. Schwenke, 'An Accurate Quartic Force Field and Vibrational Frequencies for HNO and DNO,'' J. Chem. Phys. 101, 5853 (1994). 105. T. J. Lee and G. E. Scuseria, 'Achieving Chemical Accuracy with Coupled-Cluster Theory,'' in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, Ed. S. R. Langhoff (Kluwer Academic Publishers, Dordrecht, 1995), pp. 47-108. 106. T. J. Lee, C. W. Bauschlicher, C. E. Dateo, and J. E. Rice, 'The Molecular Structure of cis-FONO,'' Chem. Phys. Lett. 228, 583 (1994). 107. T. J. Lee, J. M. L. Martin, and P. R. Taylor, 'An Accurate Ab Initio Quartic Force Field and Vibrational Frequencies for CH4 and Isotopomers,'' J. Chem. Phys. 102, 254 (1995). 108. A. M. Graña, T. J. Lee, and M. Head-Gordon, 'Ab Initio Calculations of Singlet and Triplet Excited States of Chlorine Nitrate and Nitric Acid,'' J. Phys. Chem. 99, 3493 (1995). 109. T. J. Lee, 'A Coupled-Cluster Study of the Molecular Structure, Vibrational Spectrum and Heats of Formation of XONO2 (X=H, F, Cl),'' J. Phys. Chem. 99, 1943 (1995). 110. T. J. Lee and S. C. Racine, 'A Coupled-Cluster Study of the Molecular Structure, Vibrational Spectrum, and Relative Energies of the XCN and XNC (X=F, Cl) Isomers,'' Mol. Phys. 84, 717 (1995). 111. T. J. Lee, S. C. Racine, J. E. Rice, and A. P. Rendell, 'On the Orbital Contribution to Analytical Derivatives of Perturbation Theory Energies,'' Mol. Phys. 85, 561 (1995). 112. P. Borowski, B. O. Roos, S. C. Racine, T. J. Lee, and S. Carter, 'The Ozonide Anion, A Theoretical Study,'' J. Chem. Phys. 103, 266 (1995). 113. R. Lindh, T. J. Lee, A. Bernhardsson, B. J. Persson, and G. Karlström, 'Extended Ab Initio and Theoretical Thermodynamics Studies of the Bergman Reaction,'' J. Am. Chem. Soc. 117, 7186 (1995). 114. J. M. L. Martin, T. J. Lee, P. R. Taylor, and J.-P. Francois, 'The Anharmonic Force Field of Ethylene, C2H4, by Means of Accurate Ab Initio Calculations,'' J. Chem. Phys. 103, 2589 (1995). 115. L. Visscher, K. G. Dyall, and T. J. Lee, 'Kramers' Restricted Closed-Shell CCSD Theory,'' Int. J. Quantum Chem. Symp. 29, 411 (1995). 116. T. J. Lee, J. M. L. Martin, C. E. Dateo, and P. R. Taylor, 'Accurate Ab Initio Quartic Force Fields, Vibrational Frequencies, and Heats of Formation for FCN, FNC, ClCN, and ClNC,'' J. Phys. Chem. 99, 15858 (1995). 117. T. J. Lee, 'Ab Initio Characterization of Triatomic Bromine Molecules of Potential Interest in Stratospheric Chemistry,'' J. Phys. Chem. 99, 15074 (1995). 118. T. J. Lee, M. Head-Gordon, and A. P. Rendell, 'Investigation of a Diagnostic for Perturbation Theory: Comparison to the T1 Diagnostic of Coupled-Cluster Theory,'' Chem. Phys. Lett. 243, 402 (1995). 119. T. J. Lee and C. E. Dateo, 'The Heat of Formation of HNO,'' J. Chem. Phys. 103, 9110 (1995). 120. J. M. L. Martin, D. W. Schwenke, T. J. Lee, and P. R. Taylor, 'Is There Evidence for Detection of Cyclic C4 in IR Spectra? An Accurate Ab Initio Computed Quartic Force Field,'' J. Chem. Phys. 104, 4657 (1996). 121. T. J. Lee and J. S. Francisco, 'The Proton Affinity of HOBr,'' Chem. Phys. Lett. 251, 400 (1996). 122. T. D. Crawford, H. F. Schaefer, and T. J. Lee, 'On the Energy Invariance of Open-Shell Perturbation Theory with Respect to Unitary Transformations of Molecular Orbitals,'' J. Chem. Phys. 105, 1060 (1996). 123. T. J. Lee, J. E. Rice, and C. E. Dateo, 'The Varying Nature of Fluorine-Oxygen Bonds,'' Mol. Phys. 89, 1359 (1996). 124. L. Visscher, T. J. Lee, and K. G. Dyall, 'Formulation and Implementation of a Relativistic Unrestricted Coupled-Cluster Method Including Non-Iterative Connected Triples,'' J. Chem. Phys. 105, 8769 (1996). 125. J. M. L. Martin and T. J. Lee, 'The Atomization Energy and Proton Affinity of NH3. An Ab Initio Calibration Study,'' Chem. Phys. Lett. 258, 136 (1996). 126. J. M. L. Martin and T. J. Lee, 'Accurate Ab Initio Quartic Force Field and Vibrational Frequencies of NH4+ and its Deuterated Forms,'' Chem. Phys. Lett. 258, 129 (1996). 127. T. J. Lee, 'Ab Initio Characterization of HBrO2 Isomers: Implications for Stratospheric Bromine Chemistry,'' Chem. Phys. Lett. 262, 559 (1996). 128. M. Head-Gordon and T. J. Lee, 'Single Reference Coupled Cluster and Perturbation Theories of Electronic Excitation Energies,'' in Recent Advances in Coupled Cluster Methods, Ed. R. J. Bartlett (World Scientific, Singapore, 1997), pp. 221-253. 129. T. J. Lee, 'Characterization of BrNO2, cis-BrONO and trans-BrONO. Implications for Atmospheric Chemistry,'' J. Phys. Chem. 100, 19848 (1996). 130. C. E. Dateo and T. J. Lee, 'An Accurate Ab Initio Quartic Force Field and Vibrational Frequencies for Cyclopropenylidene,'' Spectrochim. Acta 53A, 1065 (1997). 131. T. J. Lee, Preface for Ab Initio and Ab Initio Derived Force Fields: State of the Science, Spectrochim. Acta 53A, vii (1997). 132. B. J. Persson, P. R. Taylor, and T. J. Lee, 'Ab Initio Geometry, Quartic Force Field and Vibrational Frequencies for P4,'' J. Chem. Phys. 107, 5051 (1997). 133. T. J. Lee, C. W. Bauschlicher, and D. Jayatilaka, 'A Challenge for Density Functional Theory: The XONO and XNO2 (X=F, Cl, and Br) Molecules,'' Theor. Chem. Acc. 97, 185 (1997). 134. J. M. L. Martin, P. R. Taylor, and T. J. Lee, 'The Harmonic Frequencies of Benzene. A Case for Atomic Natural Orbital Basis Sets,'' Chem. Phys. Lett. 275, 414 (1997). 135. M. Oumi, D. Maurice, T. J. Lee, and M. Head-Gordon, 'A Diagnostic for the Applicability of the CIS and CIS(D) Excitation Energy Methods,'' Chem. Phys. Lett. 279, 151 (1997). 136. T. D. Crawford, T. J. Lee, and H. F. Schaefer, 'A New Spin-Restricted Triple Excitation Correction for Coupled-Cluster Theory,'' J. Chem. Phys. 107, 7943 (1997). 137. T. D. Crawford, T. J. Lee, N. C. Handy, and H. F. Schaefer, 'Spin-Restricted Brueckner Orbitals for Coupled-Cluster Wavefunctions,'' J. Chem. Phys. 107, 9980 (1997). 138. M. E. Alikhani, C. E. Dateo, and T. J. Lee, 'Density Functional and Coupled-Cluster Study on the HNO ↔ HON Transition State,'' J. Chem. Phys. 107, 8208 (1997). 139. J. M. L. Martin, T. J. Lee, and P. R. Taylor, 'A Purely Ab Initio Spectroscopic Quality Quartic Force Field for Acetylene,'' J. Chem. Phys. 108, 676 (1998). 140. T. J. Lee and C. E. Dateo, 'Ab Initio Quartic Force Fields for Anions: A Benchmark Study on 16OH-, 18OH-, and 16OD-,'' J. Chem. Phys. 107, 10373 (1997). 141. S. Parthiban and T. J. Lee, 'Ab Initio Investigation of the Atmospheric Molecule Bromine Nitrate: Equilibrium Structure, Vibrational Spectrum, and Heat of Formation,'' J. Chem. Phys. 109, 525 (1998). 142. J. S. Francisco, S. Parthiban, and T. J. Lee, 'Adiabatic Electron Affinity and Ionization Potential for BrO Radical,'' J. Chem. Phys. 109, 10818 (1998). 143. T. J. Lee, C. E. Dateo, and J. E. Rice, 'An Analysis of Chlorine and Bromine Oxygen Bonding and Its Implications for Stratospheric Chemistry,'' Mol. Phys. 96, 633 (1999). 144. T. J. Lee, S. Parthiban, and M. Head-Gordon, 'Accurate Calculations on Excited States: New Theories Applied to the -OX, -XO, and -XO2 (X=Cl and Br) Chromophores and Implications for Stratospheric Bromine Chemistry,'' Spectrochim. Acta 55A, 561 (1999). 145. T. J. Lee and C. E. Dateo, 'Accurate Spectroscopic Characterization of 12C14N-, 13C14N-, and 12C15N-,'' Spectrochim. Acta 55A, 739 (1999). 146. W. Koch, J. E. Rice, and T. J. Lee, Preface for the Bowen Liu memorial issue of Molecular Physics, Mol. Phys. 96, 463 (1999). 147. T. J. Lee and M. Head-Gordon, Preface for Theoretical Spectroscopy: State of the Science, Spectrochim. Acta 55A, 431 (1999). 148. J. M. L. Martin, K. K. Baldridge, and T. J. Lee, 'Accurate Ab Initio Anharmonic Force Field and Heat of Formation for Silane,'' Mol. Phys. 97, 945 (1999). 149. S. Hirata, T. J. Lee, and M. Head-Gordon, 'Time-Dependent Density Functional Study on the Electronic Excitation Energies of Polycyclic Aromatic Hydrocarbon Radical Cations of Naphthalene, Anthracene, Pyrene, and Perylene,'' J. Chem. Phys. 111, 8904 (1999). 150. S. Parthiban and T. J. Lee, 'Theoretical Study of XONO2 (X=Br, OBr, O2Br): Implications for Stratospheric Bromine Chemistry,'' J. Chem. Phys. 113, 145 (2000). 151. J. L. Weisman, T. J. Lee, and M. Head-Gordon, 'Electronic Spectra and Ionization Potentials of a Stable Class of Closed Shell Polycyclic Aromatic Hydrocarbon Cations,'' Spectrochim. Acta 57A, 931 (2001). 152. T. J. Lee and C. E. Dateo, 'Theoretical Studies of Possible Synthetic Routes for the High Energy Density Material Td N4: Excited Electronic States,'' Chem. Phys. Lett. 345, 295 (2001). 153. T. J. Lee and J. M. L. Martin, 'An Accurate Quartic Force Field, Fundamental Frequencies, and Binding Energy for the High Energy Density Material Td N4,'' Chem. Phys. Lett. 357, 319 (2002). 154. G. M. Chaban, W. M. Huo, and T. J. Lee, 'Theoretical Study of Infrared and Raman Spectra of Hydrated Magnesium Sulfate Salts,'' J. Chem. Phys. 117, 2532 (2002). 155. T. M. Halasinski, J. L. Weisman, R. Ruiterkamp, T. J. Lee, F. Salama, and M. Head-Gordon, 'Electronic Absorption Spectra of Neutral Perylene (C20H12), Terrylene (C30H16), Quaterrylene (C40H20) and their Positive and Negative Ions: Ne Matrix-Isolation Spectroscopy and Time Dependent Density Functional Theory Calculations,'' J. Phys. Chem. A, 107, 3660 (2003). 156. J. L. Weisman, T. J. Lee, F. Salama, and M. Head-Gordon, 'Time Dependent Density Functional Theory Calculations of Large Compact PAH Cations: Implications for the Diffuse Interstellar Bands,'' Astrophys. J. 587, 256 (2003). 157. T. J. Lee, C. E. Dateo, M. Rubio, and B. O. Roos, 'An Accurate Quartic Force Field and Fundamental Frequencies for the Ozonide Anion: A Rare Positive Anharmonicity for the Antisymmetric Stretch,'' Collect. Czech. Chem. Commun. 68, 189 (2003). 158. T. J. Lee, 'Comparison of the T1 and D1 Diagnostics for Electronic Structure Theory: A New Definition for the Open-Shell D1 Diagnostic,'' Chem. Phys. Lett. 372, 362 (2003). 159. S. Parthiban, T. J. Lee, S. Guha, and J. S. Francisco, 'Theoretical Study of Chlorine Nitrates: Implications for Stratospheric Chlorine Chemistry,'' J. Am. Chem. Soc. 125, 10446 (2003). 160. T. J. Lee and C. E. Dateo, “Accurate Coupled-Cluster Potential Energy Surfaces: Large Calculations on Cyclopropenylidene Anharmonicities,” in High Accuracy Potentials for Quantum Dynamics, Eds. A. Miani, J. Tennyson, and T. van Mourik (CCP6, Daresbury Laboratory, Daresbury, UK, 2003), pp. 77-80. 161. J. L. Weisman, A. Mattioda, T. J. Lee, D. M. Hudgins, L. J. Allamandola, C. W. Bauschlicher, and M. Head-Gordon, “Electronic Transitions in the IR: Matrix Isolation Spectroscopy and Electronic Structure Theory Calculations on Polyacenes and Dibenzopolyacenes,” Phys. Chem. Chem. Phys. 7, 109 (2005). 162. T. J. Lee, C. N. Mejia, G. J. O. Beran, and M. Head-Gordon, “Theoretical Investigation of Possible Bromine Stratospheric Reservoir Species: Electronic Spectra,” J. Phys. Chem. A 109, 8133 (2005). 163. T. J. Lee, J. S. Francisco, and S. Parthiban, “Identifying the Molecular Origin of Global Warming,” in preparation.
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My training is in electronic structure theory and I have extensive experience in both the development of theoretical methods, and the application of these to fundamental problems of interest to various parts of NASA. Currently, most of my work is in the application of electronic structure methods to three areas: 1) the calculation of highly accurate rovibrational spectra of small molecules of interest to astronomy and astrophysics, such as the ammonia, CCH-, NH2-, and HO2+ molecules; 2) the calculation of the vertical electronic absorption or emission process in polycyclic aromatic hydrocarbons (PAHs), neutrals, cations, anions, and other derivatives, such as nitrogen substituted PAHs (PANHs), or PAH clusters; and 3) the investigation of the properties of molecules of interest in atmospheres (including Earth) such as chemical stability, thermal stability, spectroscopy (both rovibrational and electronic), Ozone Depletion Potentials (ODPs), Global Warming Potentials (GWPs), etc.
My past applications work has included investigating the properties of high-energy density materials that could be used as novel rocket fuels, such as Td N4, examining chemical reaction pathways, such as the destruction of chlorine nitrate on the surface of polar stratospheric clouds, the reaction of F + H2, or novel organic reactions (e.g., the Bergman reaction), many investigations of the rovibrational or electronic spectroscopy of novel molecules or ions, mostly in the gas-phase but also including magnesium, sulfate salts of interest to Europa, and many investigations generally determining the properties of gas-phase molecules and ions of interest in atmospheres, the interstellar medium, or other exotic environments.
Work on theoretical methods has included the development and efficient implementation (on both vector and massively parallel supercomputers) of sophisticated ab initio electron correlation methods with particular emphasis on perturbation and coupled-cluster theories. An elegant piece of work involved the formulation and implementation of efficient open-shell perturbation and coupled-cluster theories based on the use of 'symmetric spin-orbitals.' I have extensive experience with development of analytical derivative methods applied to electron correlation approaches, and also with development of reliable diagnostics that can be used to evaluate the expected accuracy from a given calculation/method, such as the T1 diagnostic used in coupled-cluster theory. More recent efforts have been aimed at developing novel and accurate methods for the study of excited electronic states, and at developing a scalable coupled-cluster method by introducing a resolution of the identity to reduce the amount of data necessary to perform the coupled-cluster calculation.