T. Stein, P. P. Bera, T. J. Lee, and M. Head-Gordon, “Molecular Growth Upon Ionization of Van der Waal’s Clusters Containing HCCH and HCN is a Pathway to Prebiotic Molecules.” Phys. Chem. Chem. Phys. (2020) online
A. Rios, P. P. Bera, J. Moreno, and G. Cooper, “Pyruvate aldol condensation product: a metabolite that escaped synthetic preparation for over a century.” ACS Omega 5, 15063-15068, (2020). online
B. R. Westbrook, W. A. Del Rio, T. J. Lee, and R. C. Fortenberry, “Overcoming the Out-of-plane Bending Issue in an Aromatic Hydrocarbon: The Anharmonic Vibrational Frequencies of c-(CH)C3H2+,” Phys. Chem. Chem. Phys. 22, 12951 (2020). online
J. B. Burkholder, P. Marshall, P. P. Bera, J. S. Francisco, and T. J. Lee, “Climate Metrics for Light-Weight Hydrofluorocarbons (HFCs),” J. Phys. Chem. A 120, 4793 (2020). online
X. Huang, D. W. Schwenke, and T. J. Lee, “Exploring the Limits of the Data-Model-Theory Synergy: ‘Hot’ MW Transitions for Rovibrational IR Studies,” J. Mol. Struct. 1217, 128260 (2020). (VSI in memory of Jon Hougen). online
N. Inostroza-Pino, C. Z. Palmer, T. J. Lee, and R. C. Fortenberry, “Theoretical Rovibrational Characterization of the cis/trans-HCSH and H2CS Isomers of the Known Interstellar Molecule Thioformaldehyde,” J. Mol. Spec. 369, 111273 (2020). (Astronomical Spectroscopy special issue). online
S. A. Sandford, M. Nuevo, P. P. Bera, and T. J. Lee, “Prebiotic Astrochemistry and the Formation of Molecules of Astrobiological Interest in Interstellar Clouds and Protostellar Disks,” Chem. Rev. 120, 4616 (2020). online
J. Hendrix, P. P. Bera, T. J. Lee, and M. Head-Gordon, “The cation, anion, and radical isomers of C4H4N: Computational characterization and implications for astrophysical and planetary environments,” J. Phys. Chem. A 124, 2001 (2020). online
P. P. Bera, X. Huang, and T. J. Lee, “Highly Accurate Quartic Force Field and Rovibrational Spectroscopic Constants for the Azirinyl Cation (c-C2NH2+) and Its Isomers,” J. Phys. Chem. A 124, 362 (2020). (spectroscopy virtual special issue). online
C. K. Materese, M. Nuevo, S. A. Sandford, P. P. Bera, and T. J. Lee, “The Production and Potential Detection of Hexamethylenetetramine-Methanol and Other Hexamethylenetetramine Derivatives in Space,” Astrobiology 20, 601 (2020). (Cover) online
R. C. Fortenberry and T. J. Lee, “Computational Vibrational Spectroscopy for the Detection of Molecules in Space,” Annual Reports in Computational Chemistry 15, 173 (2019). online
P. P. Bera, S. A. Sandford, M. Nuevo, and T. J. Lee, “The Calculated Infrared Spectra of Functionalized Hexamethylenetetramine (HMT) Molecules,” Astrophys. J. 884, 64 (2019). online
X. Huang, D. W. Schwenke, and T. J. Lee, “Isotopologue Consistency Consistency of Semi-Empirically Computed Infrared Line Lists and Further Improvement for Rare Isotopologues: CO2 and SO2 Case Studies,” J. Quant. Spectrosc. Radiat. Transfer 230, 222 (2019). online
W. J. Morgan, R. C. Fortenberry, H. F. Schaefer, and T. J. Lee, “Vibrational Analysis of the Ubiquitous Interstellar Molecule Cyclopropenylidene (c-C3H2): The Importance of Numerical Stability,” Mol. Phys. 118, e1589007 (2020). online
D. Agbaglo, T. J. Lee, R. Thackston, and R. C. Fortenberry, “A Small Molecule with PAH Vibrational Properties and a Detectable Rotational Spectrum: c-(C)C3H2, Cyclopropenylidene Carbene,” Astrophys. J. 871, 236 (2019). online
X. Huang, D. W. Schwenke, and T. J. Lee, “Quantitative Validation of Ames IR Intensity and New Line Lists for 32/33/34S16O2, 32S18O2 and 16O32S18O,” J. Quant. Spectrosc. Radiat. Transfer 225, 327 (2019). online
R. C. Fortenberry, T. J. Lee, and N. Inostroza-Pino, “The Possibility of :CNH2+ within Titan’s Atmsophere: Rovibrational Analysis of :CNH2+ and :CCH2,” Icarus 321, 260 (2019). online
R. C. Fortenberry, C. M. Novak, T. J. Lee, P. P. Bera, and J. E. Rice, “Identifying Molecular Structural Aromaticity for Hydrocarbon Classification,” ACS Omega 3, 16035 (2018). online
C. E. Dickerson, P. P. Bera, and T. J. Lee, “Characterization of Azirine and its Structural Isomers,” J. Phys. Chem. A 122, 8898 (2018). online
C. J. Mackie, T. Chen, A. Candian, T. J. Lee, and A. G. G. M. Tielens, “Fully anharmonic infrared cascade spectrum of polycyclic aromatic hydrocarbons,” J. Chem. Phys. 149, 134302 (2018). online
W. J. Morgan, X. Huang, H. F. Schaefer, and T. J. Lee, “Astrophysical Sulfur in Diffuse and Dark Clouds: The Fundamental Vibrational Frequencies and Spectroscopic Constants of Hydrogen Sulfide Cation (H2S+),” Mon. Notices Royal Astron. Soc. 480, 3483 (2018). online
T. Chen, C. J. Mackie, A. Candian, T. J. Lee, and A. G. G. M. Tielens, “Anharmonicity and the IR emission spectrum of highly excited PAHs,” Astron. Astrophys. 618, A49 (2018). online
R. C. Fortenberry, C. M. Novak, and T. J. Lee, “Rovibrational Analysis of c-SiC2H2: Further Evidence for Out-of-Plane Bending Issues in Correlated Methods,” J. Chem. Phys. 149, 024303 (2018). online
R. C. Fortenberry, T. J. Lee, and J. P. Layfield, “Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C3H2,” J. Chem. Theor. Comp. 14, 2155 (2018). online
X. Huang, D. W. Schwenke, and T. J. Lee, “Accurate and consistent prediction of molecular IR line lists based on ab initio theory and high-resolution experimental data,” Workshop on Astrophysical Opacities, Proceedings of the Astronomical Society of the Pacific 515, 155 (2018). online
C. J. Mackie, A. Candian, X. Huang, E. Maltseva, A. Petrignani, J. Oomens, W. J. Buma, T. J. Lee, and A. G. G. M. Tielens, “The anharmonic quartic force field infrared spectra of hydrogenated and methylated PAHs,” Phys. Chem. Chem. Phys. 20, 1189 (2018). online
N. Rangwala, S. Colgan, R. Le Gal, K. Acharyya, X. Huang, T. J. Lee, E. Herbst, C. DeWitt, M. Richter, A. Boogert, and M. McKelvey, “High Spectral Resolution Observations of C2H2 Towards Orion-IRc2 from SOFIA/EXES,” Astrophys. J. 856, 9 (2018). online
E. Maltseva, C. J. Mackie, A. Candian, A. Petrignani, X. Huang, T. J. Lee, A. G. G. M. Tielens, J. Oomens, and W. J. Buma, “High-resolution IR absorption spectroscopy of polycyclic aromatic hydrocarbons in the 3µ region: role of hydrogenation and alkylation,” Astron. Astrophys. 610, A65 (2018). online
R. C. Fortenberry, T. J. Lee, and J. P. Layfield, “The Failure of Correlation to Describe Out-of-Plane Carbon=Carbon Bending,” J. Chem. Phys, 147, 221101 (2017). online
R. C. Fortenberry, J. S. Francisco, and T. J. Lee, “Quantum Chemical Rovibrational Analysis of the HOSO Radical,” J. Phys. Chem. A 121, 8108 (2017). (Lester Andrews Festschrift) online
R. C. Fortenberry, T. J. Lee, and X. Huang, “Towards Completing the Cyclopropenylidene Cycle: Rovibrational Analysis of Cyclic CNN, CNC-, HCNN+, and N3+,” Phys. Chem. Chem. Phys. 19, 22860 (2017). online
R. C. Fortenberry, R. Thackston, J. S. Francisco, and T. J. Lee, “Toward the Laboratory Identification of NS2, Neutral and Anion Isomers,” J. Chem. Phys. 147, 074303 (2017). online
X. Huang, D. W. Schwenke, R. S. Freedman, and T. J. Lee, “Ames-2016 Line Lists for 13 CO2 Isotopologues: Updates & Remaining Issues,” J. Quant. Spectrosc. Radiat. Transfer 203, 224 (2017). (HITRAN2016 Special Issue) online
R. R. Gamache, C. Roller, E. Lopes, I. E. Gordon, L. S. Rothman, O. Polyansky, N. F. Zobov, A. A. Kyuberis, J. Tennyson, A. G. Császár, T. Furtenbacher, X. Huang, D. W. Schwenke, T. J. Lee, B. Drouin, S. A. Tashkun, V. I. Perevalov, “Total Internal Partition Sums for 167 isotopologues of 53 molecules important in planetary atmospheres: application to HITRAN2016 and beyond,” J. Quant. Spectrosc. Radiat. Transfer 203, 70 (2017). (HITRAN2016 Special Issue) online
P. P. Bera, T. Stein, M. Head-Gordon, and T. J. Lee, “Mechanisms of the Formation of Adenine, Guanine, and their Analogs in Irradiated Mixed Molecular Ices,” Astrobiology, 17, 771 (2017). online
R. C. Fortenberry, T. J. Lee, and J. S. Francisco, “Quantum Chemical Analysis of the CO−HNN+ Proton-Bound Complex,” J. Phys. Chem. A 120, 7745 (2016). (Mark Gordon Virtual Special Issue) online
R. C. Fortenberry, M. M. Moore, and T. J. Lee, “Excited State Trends in Bidirectionally Expanded Closed-Shell PAH and PANH Anions,” J. Phys. Chem. A 120, 7327 (2016). online
C. J. Mackie, A. Candian, X. Huang, E. Maltseva, A. Petrignani, J. Oomens, A. L. Mattioda, W. J. Buma, T. J. Lee, and A. G. G. M. Tielens, “The anharmonic quartic force field infrared spectra of five non-linear Polycyclic Aromatic Hydrocarbons: benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene,” J. Chem. Phys. 145, 084313 (2016). online
E. Maltseva, A. Petrignani, A. Candian, C. J. Mackie, X. Huang, T. J. Lee, A. G. G. M. Tielens, J. Oomens, and W. J. Buma, “High-resolution IR absorption spectroscopy of polycyclic aromatic hydrocarbons in the 3µ region: Role of periphery,” Astrophys. J. 831, 58 (2016). online
X. Huang, D. W. Schwenke, and T. J. Lee, “Ames 32S16O18O Line List for High-Resolution Experimental IR Analysis,” J. Mol. Spectrosc. 330, 101 (2016). online
R. C. Fortenberry, E. Roueff, and T. J. Lee, “Inclusion of 13C and D in Protonated Acetylene,” Chem. Phys. Lett. 650, 126 (2016). online
R. Peverati, P. P. Bera, T. J. Lee, and M. Head-Gordon, “Insights into Hydrocarbon Chain and Ring Formation in the Interstellar Medium: Computational Study of the Isomers of C4H3+, C6H3+, and C6H5+ and their Formation Pathways,” Astrophys. J. 830, 128 (2016). online
D. S. Underwood, J. Tennyson, S. N. Yurchenko, X. Huang, D. W. Schwenke, T. J. Lee, S. Clausen, and A. Fateev, “ExoMol molecular line lists – XIV: The rotation-vibration spectrum of hot SO2,” Mon. Notices Royal Astron. Soc. 459, 3890 (2016). online
R. C. Fortenberry, J. S. Francisco, and T. J. Lee, “Towards the Astronomical Detection of the Proton-Bound Complex NN-HCO+: Implications for the Spectra of Protoplanetary Disks,” Astrophys. J. 819, 141 (2016). online
S. I. L. Kokkila Schumacher, P. P. Bera, and T. J. Lee, “Characterization of the Azirinyl Cation and its Isomers,” J. Phys. Chem. A 120, 1275 (2016). online
P. P. Bera, M. Nuevo, C. K. Materese, S. A. Sandford, and T. J. Lee, “Mechanism for the Formation of Thymine under Astrophysical Conditions, and its Role in the Origin of Life,” J. Chem. Phys. 144, 144308 (2016). online
E. Maltseva, A. Petrignani, A. Candian, C. Mackie, X. Huang, T. J. Lee, A. G. G. M. Tielens, J. Oomens, and W. J. Buma, “High-resolution IR absorption spectroscopy of polycyclic aromatic hydrocarbons: the realm of anharmonicity,” Astrophys. J. 814, 23 (2015); Erratum: Astrophys. J. 820, 81 (2016). online
M. L. Theis, A. Candian, A. G. G. M. Tielens, T. J. Lee, and R. C. Fortenberry, “Electronically Excited States of Anistropically Extended Singly-Deprotonated PAH Anions,” J. Phys. Chem. A 119, 13048 (2015). online
Q. Yu, J. M. Bowman, R. C. Fortenberry, J. S. Mancini, T. J. Lee, T. D. Crawford, W. Klemperer, and J. S. Francisco, “The Structure, Anharmonic Vibrational Frequencies, and Intensities of NNHNN+,” J. Phys. Chem. A 119, 11623 (2015). online
D. S. N. Parker, T. Yang, B. B. Dangi, R. I. Kaiser, P. P. Bera, and T. J. Lee, “Low Temperature Formation of Nitrogen-Substituted Polycyclic Aromatic Hydrocarbons (PANHs)-Barrierless Routes to Dihydro(iso)quinolines,” Astrophys. J. 815, 115 (2015). online
C. J. Mackie, A. Candian, X. Huang, E. Maltseva, A. Petrignani, J. Oomens, W. J. Buma, T. J. Lee, and A. G. G. M. Tielens, “The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: naphthalene, anthracene, and tetracene,” J. Chem. Phys. 143, 224314 (2015). online
R. C. Fortenberry, Q. Yu, J. S. Mancini, J. M. Bowman, T. J. Lee, T. D. Crawford, W. F. Klemperer, and J. S. Francisco, “Spectroscopic Consequences of Proton Delocalization in OCHCO+,” J. Chem. Phys. 143, 071102 (2015). online
T. Helgaker, P. J. Knowles, T. J. Lee, J. E. Rice, and D. J. Tozer, “Foreward” for the Molecular Physics Special Issue in Honour of Professor N. C. Handy, Mol. Phys. 113, 1509 (2015). online
R. C. Fortenberry, T. J. Lee, and H. S. P. Müller, “Excited Vibrational Level Rotational Constants for SiC2: A Sensitive Molecular Diagnostic for Astrophysical Conditions,” Molecular Astrophysics 1, 13 (2015). online
C. J. Mackie, A. Candian, X. Huang, T. J. Lee, and A. G. G. M. Tielens, “Linear Transformation of Anharmonic Molecular Force Constants between Normal and Cartesian Coordinates,” J. Chem. Phys. 142, 244107 (2015). online
M. L. Theis, A. Candian, A. G. G. M. Tielens, T. J. Lee, and R. C. Fortenberry, “Electronically Excited States of PANH Anions,” Phys. Chem. Chem. Phys. 17, 14761 (2015). online
R. C. Fortenberry and T. J. Lee, “Rovibrational and Energetic Analysis of the Hydroxyethynyl Anion (CCOH-),” Mol. Phys. 113, 2012 (2015). (NC Handy memorial issue) online
X. Huang, D. W. Schwenke, and T. J. Lee, “Empirical InfraRed Line Lists for Five SO2 Isotopologues: 32/33/34/36S16O2 and 32S18O2,” J. Mol. Spectrosc. 311, 19 (2015). (special issue on theoretical spectroscopy) online
P. P. Bera, R. Peverati, M. Head-Gordon, and T. J. Lee, “Hydrocarbon growth via ion-molecule reactions: Computational studies of the isomers of C4H2+, C6H2+ and C6H4+ and their formation paths from acetylene and its fragments,” Phys. Chem. Chem. Phys. 17, 1859 (2015). online
S. A. Sandford, P. P. Bera, T. J. Lee, C. K. Materese, and M. Nuevo, “The Photosynthesis and Photo-Stability of Nucleic Acids in Prebiotic and Extraterrestrial Environments,” Topics in Current Chemistry, 356, 123 (2015). online
R. Peverati, P. P. Bera, T. J. Lee, and M. Head-Gordon, “On the Formation and Stability of C6H3+ Isomers,” J. Phys. Chem. A 118, 10109 (2014). online
R. C. Fortenberry, X. Huang, T. D. Crawford, and T. J. Lee, “Quantum Chemical Rovibrational Data for the Interstellar Detection of c-C3H-,” Astrophys. J. 796, 139 (2014). online
A. M. Hamid, P. P. Bera, T. J. Lee, S. G. Aziz, A. O. Alyoubi, M. S. El-Shall, “Evidence for the Formation of Pyrimidine Cations from the Sequential Reactions of Hydrogen Cyanide with the Acetylene Radical Cation,” J. Phys. Chem. Lett. 5, 3392 (2014). online
R. C. Fortenberry, X. Huang, T. D. Crawford, and T. J. Lee, “Quartic Force Field Rovibrational Analysis of Protonated Acetylene, C2H3+, and Its Isotopologues,” J. Phys. Chem. A 118, 7034 (2014). online
X. Huang, R. R. Gamache, R. S. Freedman, D. W. Schwenke, and T. J. Lee, “Reliable InfraRed Line Lists for 13 CO2 Isotopologues up to E’=18,000 cm-1 and 1500K, with Line Shape Parameters,” J. Quant. Spectrosc. Radiat. Transfer 147, 134 (2014). online
R. C. Fortenberry, X. Huang, M. C. McCarthy, T. D. Crawford, and T. J. Lee, “Fundamental Vibrational Frequencies and Spectroscopic Constants of cis- and trans-HOCS, HSCO, and Isotopologues via Quartic Force Fields,” J. Phys. Chem. B 118, 6498 (2014). (Swope Festschrift) online
L.-H. Xu, R. M. Less, J. T. Hougen, J. M. Bowman, X. Huang, and S. Carter, “Comparison of independently calculated ab initio normal-mode displacements for the three C-H stretching vibrations of methanol along the internal rotation path,” J. Mol. Spectrosc. 299, 11 (2014). online
X. Huang, D. W. Schwenke, and T. J. Lee, “Highly Accurate Potential Energy Surface, Dipole Moment Surface, Rovibrational Energy Levels, and Infrared Line List for 32S16O2 up to 8000 cm-1,” J. Chem. Phys. 140, 114311 (2014). online
R. C. Fortenberry, X. Huang, D. W. Schwenke, and T. J. Lee, “Limited Rotational and Rovibrational Line Lists Computed with Highly Accurate Quartic Force Fields and Ab Initio Dipole Surfaces,” Spectrochim. Acta 119A, 76 (2014). (Theoretical Spectroscopy special issue) online
X. Wang, X. Huang, J. M. Bowman, and T. J. Lee, “Anharmonic rovibrational calculations of singlet cyclic C4 using a new ab initio potential and a quartic force field,” J. Chem. Phys. 139, 224302 (2013). online
R. C. Fortenberry, T. D. Crawford, and T. J. Lee, “Vibrational Frequencies and Spectroscopic Constants for 1 3A’ HNC and 1 3A’ HOC+ from High-Accuracy Quartic Force Fields,” J. Phys. Chem. A 117, 11339 (2013). online
N. Inostroza, R. C. Fortenberry, X. Huang, and T. J. Lee, “Rovibrational Spectroscopic Constants and Fundamental Vibrational Frequencies for Isotopologues of Cyclic and Bent Singlet HC2N Isomers,” Astrophys. J. 778, 160 (2013). online
P. P. Bera, M. Head-Gordon, and T. J. Lee, “Relative energies, structures, vibrational frequencies, and electronic spectra of pyrylium cation, an oxygen-containing carbocyclic ring isoelectronic with benzene, and its isomers,” J. Chem. Phys 139, 174302 (2013). online
X. Huang, R. C. Fortenberry, and T. J. Lee, “Protonated Nitrous Oxide, NNOH+: Fundamental Vibrational Frequencies and Spectroscopic Constants from Quartic Force Fields,” J. Chem. Phys. 139, 084313 (2013). online
R. C. Fortenberry, X. Huang, T. D. Crawford, and T. J. Lee, “High-Accuracy Quartic Force Field Calculations for the Spectroscopic Constants and Vibrational Frequencies of 1 1A’ l-C3H-: A Possible Link to Lines Observed in the Horsehead Nebula,” Astrophys. J. 772, 39 (2013). online
R. C. Fortenberry, X. Huang, A. Yachmenev, W. Thiel, and T. J. Lee, “On the Use of Quartic Force Fields in Variational Calculations,” Chem. Phys. Lett. 574, 1 (2013). (CPL Frontiers Article)
C. K. Materese, M. Nuevo, P. P. Bera, T. J. Lee, and S. A. Sandford, “Abiotic Formation of Thymine from Pyrimidine in Astrophysical Ices – 1. Experimental Results,” Astrobiology 13, 948 (2013).
X. Huang, R. C. Fortenberry, and T. J. Lee, “Spectroscopic Constants and Vibrational Frequencies for l-C3H+ and Isotopologues from Highly-Accurate Quartic Force Fields: The Detection of l-C3H+ in the Horsehead Nebula PDR Questioned,” Astrophys. J. Lett. 768, L25 (2013).
X. Huang, R. S. Freedman, S. A. Tashkun, D. W. Schwenke, and T. J. Lee, “An Updated 12C16O2 IR Line List for Simulations Up To 1000K and 20,000 cm-1,” J. Quant. Spectrosc. Radiat. Transfer. 130, 134 (2013). (HITRAN special issue)
R. C. Fortenberry, T. D. Crawford, and T. J. Lee, “The Possible Interstellar Anion CH2CN-: Spectroscopic Constants, Vibrational Frequencies, and Other Considerations,” Astrophys. J. 762, 121 (2013).
X. Huang, R. C. Fortenberry, Y. Wang, J. S. Francisco, T. D. Crawford, J. M. Bowman, and T. J. Lee, “Dipole Surface and Infrared Intensities for the cis- and trans-HOCO and DOCO Radicals,” J. Phys. Chem. A 117, 6932 (2013). (J. Bowman Festschrift)
P. P. Bera, M. Head-Gordon, and T. J. Lee, “Association Mechanisms of Unsaturated C2 Hydrocarbons with their Cations: Acetylene and Ethylene,” Phys. Chem. Chem. Phys. 15, 2012 (2013).
R. C. Fortenberry, X. Huang, T. D. Crawford, and T. J. Lee, “The 1 3Aʹ HCN and 1 3Aʹ HCO+ Vibrational Frequencies and Spectroscopic Constants from Quartic Force Fields,” J. Phys. Chem. A 117, 9324 (2013). (T. Oka Festschrift)
R. C. Fortenberry, X. Huang, J. S. Francisco, T. D. Crawford, and T. J. Lee, “Fundamental Vibrational Frequencies and Spectroscopic Constants of HOCS+, HSCO+, and Isotopologues via Quartic Force Fields,” J. Phys. Chem. A 116, 9582 (2012).
K. Sung, L. R. Brown, X. Huang, D. W. Schwenke, T. J. Lee, S. L. Coy, and K. K. Lehmann, “Extended line positions, intensities, empirical lower state energies, and quantum assignments of NH3 from 6300 to 7100 cm-1,” J. Quant. Spectrosc. Radiat. Transfer. 113, 1066 (2012).
R. C. Fortenberry, X. Huang, J. S. Francisco, T. D. Crawford, and T. J. Lee, “Quartic Force Field Predictions of the Fundamental Vibrational Frequencies and Spectroscopic Constants of the Cations HOCO+ and DOCO+,” J. Chem. Phys. 136, 234309 (2012).
L. Bytautas, J. M. Bowman, X. Huang, and A. J. C. Varandas, “Accurate Potential Energy Surface and Beyond: Chemical Reactivity, Binding, Long-Range Interactions, and Spectroscopy,” Adv. Phys. Chem. 2012, 679869 (2012).
X. Huang, D. W. Schwenke, S. A. Tashkun, and T. J. Lee, “An Isotopic-Independent Highly-Accurate Potential Energy Surface for CO2 Isotopologues and an Initial 12C16O2 IR Line lists,” J. Chem. Phys. 136, 124311 (2012).
J. M. Tadic, G. K. Moortgat, P. P. Bera, M. Loewenstein, E. L. Yates, and T. J. Lee, “Photochemistry and Photophysics of n-butanal, 3-methylbutanal and 3,3-dimethylbutanal: Experimental and Theoretical Study,” J. Phys. Chem. A 116, 5830 (2012). (A. R. Ravishankara Festschrift)
S. I. Kokkila, P. P. Bera, J. S. Francisco, and T. J. Lee, “A Group Increment Scheme for Infrared Absorption Intensities of Greenhouse Gases,” J. Mol. Struc. 1009, 89 (2012). (special issue for Boris Galabov)
N. Inostroza, X. Huang, and T. J. Lee, “Accurate ab initio Quartic Force Fields of Cyclic and Bent HC2N Isomers,” J. Chem. Phys. 135, 244310 (2011).
R. C. Fortenberry, X. Huang, J. S. Francisco, T. D. Crawford, and T. J. Lee, “Vibrational Frequencies and Spectroscopic Constants from Quartic Force Fields for cis-HOCO: the Radical and the Anion,” J. Chem. Phys. 135, 214303 (2011).
R. C. Fortenberry, X. Huang, J. S. Francisco, T. D. Crawford, and T. J. Lee, “The trans-HOCO Radical: Quartic Force Fields, Vibrational Frequencies, and Spectroscopic Constants,” J. Chem. Phys. 135, 134301 (2011).
X. Huang and T. J. Lee, “Spectroscopic Constants for 13C and Deuterium Isotopologues of Cyclic and Linear C3H3+,” Astrophys. J. 736, 33 (2011).
P. P. Bera, M. Head-Gordon, and T. J. Lee, “Initiating Molecular Growth in the Interstellar Medium via Dimeric Complexes of Observed Ions and Molecules,” Astron. Astrophys. 535, A74 (2011).
X. Huang, P. R. Taylor, and T. J. Lee, “Highly Accurate Quartic Force Fields, Vibrational Frequencies, and Spectroscopic Constants for Cyclic and Linear C3H3+,” J. Phys. Chem. A 115, 5005 (2011).
Y. Wang, X. Huang, B. C. Shepler, B. J. Braams, and J. M. Bowman, “Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer,” J. Chem. Phys. 134, 094509 (2011).
X. Huang, D. W. Schwenke, and T. J. Lee, “Rovibrational Spectra of Ammonia. Part II: Detailed Analysis, Comparison, and Prediction of Spectroscopic Assignments for 14NH3,15NH3, and 14ND3,” J. Chem. Phys. 134, 044321 (2011).
X. Huang, D. W. Schwenke, and T. J. Lee, “Rovibrational Spectra of Ammonia. Part I: Unprecedented Accuracy of a Potential Energy Surface used with Nonadiabatic Corrections,” J. Chem. Phys. 134, 044320 (2011).
X. Huang, D. W. Schwenke, and T. J. Lee, “Construction of Spectroscopically Accurate Line lists for NH3 and CO2,” Proceedings of the 2010 NASA Laboratory Astrophysics Workshop.
P. P. Bera, J. S. Francisco, and T. J. Lee, “Reply to Wallington et al.: Differences in Electronic Structure of Global Warming Molecules Lead to Different Molecular Properties,” Proc. Natl. Acad. Sci. 107, E180 (2010).
P. P. Bera, M. Nuevo, S. N. Milam, S. A. Sandford, and T. J. Lee, “Mechanism for the Abiotic Synthesis of Uracil via UV-induced Oxidation of Pyrimidine in Pure H2O Ices under Astrophysical Conditions,” J. Chem. Phys. 133, 104303 (2010).
X. Huang, E. F. Valeev, and T. J. Lee, “Comparison of One-Particle Basis Set Extrapolation to Explicitly Correlated Methods for the Calculation of Accurate Quartic Force Fields, Vibrational Frequencies, and Spectroscopic Constants: Application to H2O, N2H+, NO2+, and C2H2,” J. Chem. Phys. 133, 244108 (2010).
J. M. Bowman, B. J. Braams, S. Carter, C. Chen, G. Czako, B. Fu, X. Huang, E. Kamachik, A. R. Sharma, B. C. Shepler, Y. Wang, and Z. Xie, “Ab-initio-based potential energy surfaces for complex molecules and molecular complexes,” J. Phys. Chem. Lett. 1, 1866 (2010).
Y. Wang, J. M. Bowman, and X. Huang, “Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface,” J. Chem. Phys. 133, 111103 (2010).
P. P. Bera, J. S. Francisco, and T. J. Lee, “Design Strategies to Minimize the Radiative Efficiency of Global Warming Molecules,” Proc. Natl. Acad. Sci. 107, 9049 (2010).
S. Hirata, P.-D. Fan, M. Head-Gordon, M. Kamiya, M. Keçeli, T. J. Lee, T. Shiozaki, J. Szczepanski, M. Vala, E. F. Valeev, and K. Yagi, “Computational Interstellar Chemistry,” in Recent Advances in Spectroscopy: Astrophysical, Theoretical and Experimental Perspective, Eds. R.K. Chaudhuri, M.V. Mekkaden, A.V. Raveendran, A.S. Narayanan (Springer-Verlag, Berlin, 2010), pp. 21-30.
X. Huang and T. J. Lee, “Accurate ab initio Quartic Force Fields for NH2- and CCH-, and Rovibrational Spectroscopic Constants for their Isotpologues,” J. Chem. Phys. 131, 104301 (2009).
P. P. Bera, J. S. Francisco, and T. J. Lee, “Identifying the Molecular Origin of Global Warming,” J. Phys. Chem. A 113, 12694 (2009). (R. Pitzer Festschrift).
X. Huang, D. W. Schwenke, and T. J. Lee, “An Approach to Include the Effects of Diffuse Functions in Potential Energy Surface Calculations,” J. Phys. Chem. A 113, 11954 (2009). (W. Thiel Festschrift).
T. J. Lee, X. Huang, and C. E. Dateo, “The Effect of Approximating Some Molecular Integrals in Coupled-Cluster Calculations: Fundamental Frequencies and Rovibrational Spectroscopic Constants for Isotopologues of Cyclopropenylidene,” Mol. Phys. 107, 1139 (2009). (HFS special issue).
P. P. Bera, T. J. Lee, and H. F. Schaefer, “Are Isomers of the Vinyl Cyanide Ion Missing Links for Interstellar Pyrimidine Formation?” J. Chem. Phys. 131, 074303 (2009).
P. P. Bera, Y. Yamaguchi, H. F. Schaefer III, and T. D. Crawford, “Born-Oppenheimer Symmetry Breaking in the 
X. Huang, D. W. Schwenke, and T. J. Lee, “An Accurate Global Potential Energy Surface, Dipole Moment Surface, and Rovibrational Frequencies for NH3,” J. Chem. Phys. 129, 214304 (2008).
X. Huang and T. J. Lee, “A Procedure for Computing Accurate Ab Initio Quartic Force Fields: Application to HO2+ and H2O,” J. Chem. Phys. 129, 044312 (2008).
A. L. Mattioda, L. Rutter, J. Parkhill, M. Head-Gordon, T. J. Lee, and L. J. Allamandola, “Near Infrared Spectroscopy of Nitrogenated Polycyclic Aromatic Hydrocarbon Cations from 0.7 to 2.5 µm,” Astrophys. J. 680, 1243 (2008).
X. Huang, B. J. Braams, J. M. Bowman, R. E. A. Kelly, J. Tennyson, G. C. Groenenboom, and Ad van der Avoird, “New ab initio potential energy surface and vibrational-rotation-tunneling levels of (H2O)2 and (D2O)2,” J. Chem. Phys. 128, 034312 (2008).
X. Huang, S. Habershon, and J. M. Bowman, “Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl-.(H2O) and H+(H2O)2,” Chem. Phys. Lett. 450, 253 (2007).
P. P. Bera, Y. Yamaguchi, and H. F. Schaefer III, “The Low-Lying Quartet Electronic States of NO2”, J. Chem. Phys. 127, 174303, (2007).
P. P. Bera, P. v R Schleyer, H. F. Schaefer, “Periodane: A Wealth of Structural Possibilities Revealed by the Kick Procedure”, Int. J. of Quantum Chem. 107, 2220, (2007).
J. M. Bowman, X. Huang, N. C. Handy, and S. Carter, “Vibrational levels of methanol calculated by the reaction path version of MULTIMODE, using an ab initio, full-dimensional potential,” J. Phys. Chem. A 111, 7317, (2007).
P. P. Bera, and H. F. Schaefer III, “Elementary Energetic Effects of Radiation Damage to DNA and RNA Sub-Units”, AIP Conference Proceedings, Vol. 963, 10-16, Melville, NY, (2007)
C. E. Hinkle, A. B. McCoy, X. Huang, and J. M. Bowman, “Comment on “Nature of the chemical bond in protonated methane”“, J. Phys. Chem. A. 111, 2033, (2007)
Y. Min Rhee, T. J. Lee, M. S. Gudipati, L. J. Allamandola, and M. Head-Gordon, “Charged Polycyclic Aromatic Hydrocarbon Clusters and the Galactic Extended Red Emission,” Proc. Natl. Acad. Sci. 104, 5274 (2007).
J. Wu, X. Huang, S. Carter, and J. M. Bowman, “Tests of MULTIMODE calculations of rovibrational energies of CH4,” Chem. Phys. Lett. 426, 285, (2007).
P. P. Bera, Ph. D. Dissertation, University of Georgia, Athens, Georgia, USA (2007) “Ab Initio Quantum Chemical Predictions of Structures, Energetics and Physical Properties: From Environmentally Active Molecules to Small Clusters to DNA Base Pairs”
X. Huang, L. M. Johnson, J. M. Bowman, and A. B. McCoy, “Deuteration effects on the structure and Infrared spectrum of CH5+,” J. Am. Chem. Soc. 128, 3478 (2006).
X. Huang, B. J. Braams, and J. M. Bowman, “Ab initio potential energy and dipole moment surfaces of (H2O)2,” J. Phys. Chem. A. 110, 445 (2006).
J. M. Bowman, X. Huang, L. B. Harding, and S. Carter, “The determination of molecular properties from MULTIMODE with an application to the calculation of Franck-Condon factors for photoionization of CF3 to CF3+,” Mol. Phys. 104, 33 (2006).
X. Huang, A. B. McCoy, J. M. Bowman, L. M. Johnson, C. Savage, F. Dong, and D. J. Nesbitt, “Quantum deconstruction of the Infrared spectrum of CH5+,” Science 311, 60 (2006).
P. P. Bera, K. Sattelmeyer, M. Saunders, H. F. Schaefer III, and P. v. R. Schleyer, “Mindless Chemistry”, J. Phys. Chem. A 110, 4287 (2006)
M. C. Lind, P. P. Bera, N. A. Richardson, S. E. Wheeler, and H. F. Schaefer, “The Deprotonated Guanine-Cytosine Base Pair”, Proc. Natl. Acad. Sci. USA, 103, 7554, (2006)
P. P. Bera and Henry F. Schaefer III, “Lesions in DNA Subunits: The Nucleic Acid Bases.”, Trends and Perspectives in Modern Computational Science, Vol-6, Brill Academic Publishers, 254-264, (2006),
A. B. McCoy, X. Huang, S. Carter, and J. M. Bowman, “Quantum studies of the vibrations in H3O2- and D3O2-,” J. Chem. Phys. 123, 064317 (2005).
N. I. Hammer, E. G. Diken, J. R. Roscioli, M.A. Johnson, E. M. Myshakin, K. D. Jordan, A. B. McCoy, X. Huang, J. M. Bowman, and S. Carter, “The vibrational predissociation spectra of the H5O2+.RGn(RG=Ar,Ne) clusters: Correlation of the solvent perturbations in the free OH and shared proton transitions of the Zundel ion,” J. Chem. Phys. 122, 244301 (2005).
A. B. McCoy, X. Huang, S. Carter, M. Y. Landeweer, and J. M. Bowman, “Full-dimensional vibrational calculations for H5O2+ using an ab initio potential energy surface,” J. Chem. Phys. 122, 061101 (2005).
E. G. Diken, J. M. Headrick, J. R. Roscioli, J. C. Bopp, M. A. Johnson, A. B. McCoy, X. Huang, S. Carter, and J. M. Bowman, “Argon predissociation spectroscopy of the OH-.H2O and Cl-.H2O complexes in the 1000-1900 cm-1 region: Intramolecular bending transitions and the search for the shared-proton fundamental in the hydroxide monohydrate,” J. Phys. Chem. A 109, 571 (2005).
X. Huang, B. J. Braams, and J. M. Bowman, “Ab initio potential energy and dipole moment surfaces for H5O2+,” J. Chem. Phys. 122, 044308 (2005).
P. P. Bera and H. F. Schaefer, “(G-H)-C and G-(C-H) Radicals Derived From the Guanine-Cytosine Base Pair Cause DNA Subunit Lesions”, Proc. Natl. Acad. Sci. USA. 102, 6698, (2005).
T. J. Lee, C. N. Mejia, G. J. O. Beran, and M. Head-Gordon, “Search for Stratospheric Bromine Reservoir Species: Theoretical Study of the Photostability of Mono-, Tri-, and Pentacoordinated Bromine Compounds,” J. Phys. Chem. A 109, 8133 (2005).
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).
P. P. Bera, L. Horny, and H. F. Schaefer, “Cyclic Perfluorocarbon Radicals and Anions Having High Global Warming Potentials (GWPs): Structures, Electron Affinities, and Vibrational Frequencies”, J. Am. Chem. Soc. 126, 6692 (2004).
X. Huang, “Full-dimensional quantum studies of the energetics and dynamics of H3O+, H3O2- and H5O2+,” Ph.D. Thesis, Emory University, 2004.
A. B. McCoy, B. J. Braams, A. Brown, X. Huang, Z. Jin, and J. M. Bowman, “Ab initio diffusion Monte Carlo calculations of the quantum behavior of CH5+ in full dimensionality,” J. Chem. Phys. 108, 4991 (2004).
X. Huang, B. J. Braams, S. Carter, and J. M. Bowman, “Quantum calculations of vibrational energies of H3O2- on an ab initio potential,” J. Am. Chem. Soc. 126, 5042 (2004).
A. L. Kaledin, X. Huang, and J. M. Bowman, “Comparison of classical, new corrected-classical, and semiclassical IR spectra of non-rotating H2O with quantum calculations,” Chem. Phys. Lett. 384, 80, (2004).
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.
J. Dai, Z. Bacic, X. Huang, S. Carter, and J. M. Bowman, “A theoretical study of vibrational mode coupling in H5O2+,” J. Chem. Phys. 119, 6571 (2003).
X. Huang, H. M. Cho, S. Carter, L. Ojamäe, J. M. Bowman, and S. J. Singer, “Full dimensional calculations of vibrational energies of H5O2+,” J. Phys. Chem. A 107, 7142 (2003).
J. M. Bowman, S. Carter, and X. Huang, “MULTIMODE: a code to calculate rovibrational energies of polyatomic molecules,” Int. Rev. Phys. Chem. 22, 533 (2003).
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).
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).
X. Huang, S. Carter, and J. M. Bowman, “Ab initio potential energy surface and rovibrational energies of H3O+ and its isotopomers,” J. Chem. Phys. 118, 5431 (2003).
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).
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).
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).
X. Huang, S. Carter, and J. M. Bowman, “Ab initio potential energy surface and rovibrational energies of H3O+ and its isotopomers,” J. Phys. Chem. B 106, 8182 (2002).
J. M. Bowman, X. Huang, and S. Carter, “Full dimensional calculations of vibrational energies of H3O+ and D3O+,” Spectrochim. Acta Part A 58, 839 (2002).
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).
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).
J. M. Bowman, D. Wang, X. Huang, F. Huarte-Larranaga, and U. Manthe, “The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 H2+CH3 reaction,” J. Chem. Phys. 114, 9683 (2001).
T. J. Lee and C. E. Dateo, “Towards the Synthesis of the High Energy Density Material Td N4: Excited Electronic States,” Chem. Phys. Lett. 345, 295 (2001).
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).
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).
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).
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).
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).
W. Koch, J. E. Rice, and T. J. Lee, Preface for the Bowen Liu memorial issue of Molecular Physics, Mol. Phys. 96, 463 (1999).
T. J. Lee and C. E. Dateo, “Accurate Spectroscopic Characterization of 12C14N-, 13C14N-, and 12C15N-,” Spectrochim. Acta 55A, 739 (1999).
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).
T. J. Lee and M. Head-Gordon, Preface for Theoretical Spectroscopy: State of the Science, Spectrochim. Acta 55A, 431 (1999).
J. S. Francisco, S. Parthiban, and T. J. Lee, “Adiabatic Electron Affinity and Ionization Potential for BrO Radical,” J. Chem. Phys. 109, 10818 (1998).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
T. J. Lee, Preface for Ab Initio and Ab Initio Derived Force Fields: State of the Science, Spectrochim. Acta 53A, vii (1997).
C. E. Dateo and T. J. Lee, “An Accurate Ab Initio Quartic Force Field and Vibrational Frequencies for Cyclopropenylidene,” Spectrochim. Acta 53A, 1065 (1997).
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.
T. J. Lee, “Characterization of BrNO2, cis-BrONO and trans-BrONO. Implications for Atmospheric Chemistry,” J. Phys. Chem. 100, 19847 (1996).
T. J. Lee, “Ab Initio Characterization of HBrO2 Isomers: Implications for Stratospheric Bromine Chemistry,” Chem. Phys. Lett. 262, 559 (1996).
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).
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).
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).
T. J. Lee, J. E. Rice, and C. E. Dateo, “The Varying Nature of Fluorine-Oxygen Bonds,” Mol. Phys. 89, 1359 (1996).
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).
T. J. Lee and J. S. Francisco, “The Proton Affinity of HOBr,” Chem. Phys. Lett. 251, 400 (1996).
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).
T. J. Lee and C. E. Dateo, “The Heat of Formation of HNO,” J. Chem. Phys. 103, 9110 (1995).
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).
T. J. Lee, “Ab Initio Characterization of Triatomic Bromine Molecules of Potential Interest in Stratospheric Chemistry,” J. Phys. Chem. 99, 15074 (1995).
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).
L. Visscher, K. G. Dyall, and T. J. Lee, “Kramers’ Restricted Closed-Shell CCSD Theory,” Int. J. Quantum Chem. Symp. 29, 411 (1995).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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.
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).
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).
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).
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).
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).
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).
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).
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).
T. J. Lee, “Ab Initio Characterization of ClNO2, cis-ClONO and trans-ClONO,” J. Phys. Chem. 98, 111 (1994).
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).
T. J. Lee, “A Coupled-Cluster Study of HNO2 and FNO2,” Chem. Phys. Lett. 216, 194 (1993).
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).
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).
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).
T. J. Lee and A. P. Rendell, “Ab Initio Characterization of ClOOH: Implications for Atmospheric Chemistry,” J. Phys. Chem. 97, 6999 (1993).
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 ÖX Emission Spectrum,” J. Chem. Phys. 99, 308 (1993).
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).
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).
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).
D. Jayatilaka and T. J. Lee, “Open-Shell Coupled-Cluster Theory,” J. Chem. Phys. 98, 9734 (1993).
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).
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).
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).
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).
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).
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).
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).
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).
J. M. L. Martin and T. J. Lee, “Accurate Ab Initio Quartic Force Fields for Borane and BeH2,” Chem. Phys. Lett. 200, 502 (1992).
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).
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).
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).
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).
T. J. Lee and J. E. Rice, “FONO: A Difficult Case for Theory and Experiment,” J. Chem. Phys. 97, 4223 (1992).
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).
J. Breidung, W. Schneider, W. Thiel and T. J. Lee, “The Vibrational Frequencies of Difluoroethyne,” J. Chem. Phys. 97, 3498 (1992).
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).
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).
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).
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).
T. J. Lee, “Bond Distance and Vibrational Spectrum of the Molecular Cation NO2+,” Chem. Phys. Lett. 188, 154 (1992).
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).
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).
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).
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).
T. J. Lee and A. P. Rendell, “The Structure and Energetics of the HCN ® HNC Transition State,” Chem. Phys. Lett. 177, 491 (1991).
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).
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).
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).
J. E. Rice, P. R. Taylor, T. J. Lee and J. Almlöf, “The Determination of Accurate Dipole Polarizabilities a and g for the Noble Gases,” J. Chem. Phys. 94, 4972 (1991).
T. J. Lee and J. E. Rice, “Theoretical Characterization of Tetrahedral N4,” J. Chem. Phys. 94, 1215 (1991).
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).
T. J. Lee, A. P. Rendell and P. R. Taylor, “Vibrations in Small Mg Clusters,” J. Chem. Phys. 93, 6636 (1990).
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).
T. J. Lee, “On the Energy Separation Between the Open and Cyclic Forms of Ozone,” Chem. Phys. Lett. 169, 529 (1990).
A. P. Rendell, T. J. Lee and P. R. Taylor, “Vibrational Frequencies for Be3 and Be4,” J. Chem. Phys. 92, 7050 (1990).
T. J. Lee and G. E. Scuseria, “The Vibrational Frequencies of Ozone,” J. Chem. Phys. 93, 489 (1990).
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).
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).
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).
J. E. Rice, B. Liu, T. J. Lee and C. M. Rohlfing, “The Structure of cis-Butadiene,” Chem. Phys. Lett. 161, 277 (1989).
T. J. Lee, “A High Level Ab Initio Study of the Anionic Hydrogen-Bonded Complexes FH¼CN-, FH¼NC-, H2O¼CN-, and H2O¼NC-,” J. Am. Chem. Soc. 111, 7362 (1989).
T. J. Lee and P. R. Taylor, “A Diagnostic for Determining the Quality of Single-Reference Electron Correlation Methods,” Int. J. Quantum Chem. 36, issue S23, 199 (1989). [DOI: 10.1002/qua.560360824] online
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).
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).
T. J. Lee and J. E. Rice, “Silicocene, (C5H5)2Si, A Highly Symmetric Sandwich Compound?” J. Am. Chem. Soc. 111, 2011 (1989).
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).
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).
T. J. Lee and J. E. Rice, “An Efficient Closed-Shell Singles and Doubles Coupled Cluster Method,” Chem. Phys. Lett. 150, 406 (1988).
B. F. Yates, H. F. Schaefer, T. J. Lee and J. E. Rice, “The Infrared Spectrum of F- ¼ H2O,” J. Am. Chem. Soc. 110, 6327 (1988).
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).
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 ¼ HCl,” J. Chem. Phys. 88, 7011 (1988).
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).
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).
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).
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).
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).
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).
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).
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).
T. J. Lee, “Theory for Externally Contracted Configuration Interaction Energy Gradients,” J. Chem. Phys. 87, 2825 (1987).
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).
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).
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).
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).
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.
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).
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).
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).
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).
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).
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).
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).
R. B. Remington, T. J. Lee and H. F. Schaefer, “[5]Paracylcophane: Molecular Structure and Implications for Aromaticity,” Chem. Phys. Lett. 124, 199 (1986).
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).
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.
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).
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).
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).
T. J. Lee, A. Bunge and H. F. Schaefer, “Toward the Laboratory Identification of Cyclopropenylidene,” J. Am. Chem. Soc. 107, 137 (1985).
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).
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).
T. J. Lee and H. F. Schaefer, “Vibrational Frequencies and Infrared Intensities for H2CN+, Protonated HCN,” J. Chem. Phys. 80, 2977 (1984).