55 results on '"Lee, Timothy J."'
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2. Energy Landscape and Structural and Spectroscopic Characterization of Diazirine and Its Cyclic Isomers
3. Anharmonicity and the IR Emission Spectrum of Neutral Interstellar PAH Molecules
4. Fundamental Vibrational Frequencies and Spectroscopic Constants of Substituted Cyclopropenylidene (c-C3HX, X = F, Cl, CN)
5. What It Takes to Compute Highly Accurate Rovibrational Line Lists for Use in Astrochemistry
6. Climate Metrics for C1–C4 Hydrofluorocarbons (HFCs)
7. Prebiotic Astrochemistry and the Formation of Molecules of Astrobiological Interest in Interstellar Clouds and Protostellar Disks
8. Cation, Anion, and Radical Isomers of C4H4N: Computational Characterization and Implications for Astrophysical and Planetary Environments
9. Highly Accurate Quartic Force Field and Rovibrational Spectroscopic Constants for the Azirinyl Cation (c-C2NH2+) and Its Isomers
10. Identifying Molecular Structural Aromaticity for Hydrocarbon Classification
11. Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C3H2
12. Quantum Chemical Rovibrational Analysis of the HOSO Radical
13. Quantum Chemical Analysis of the CO–HNN+ Proton-Bound Complex
14. Excited State Trends in Bidirectionally Expanded Closed-Shell PAH and PANH Anions
15. Characterization of the Azirinyl Cation and Its Isomers
16. Electronically Excited States of Anisotropically Extended Singly-Deprotonated PAH Anions
17. Structure, Anharmonic Vibrational Frequencies, and Intensities of NNHNN+
18. Formation and Stability of C6H3+ Isomers
19. Evidence for the Formation of Pyrimidine Cations from the Sequential Reactions of Hydrogen Cyanide with the Acetylene Radical Cation
20. Quartic Force Field Rovibrational Analysis of Protonated Acetylene, C2H3+, and Its Isotopologues
21. Fundamental Vibrational Frequencies and Spectroscopic Constants of cis- and trans-HOCS, HSCO, and Isotopologues via Quartic Force Fields
22. Vibrational Frequencies and Spectroscopic Constants for 1 3A′ HNC and 1 3A′ HOC+ from High-Accuracy Quartic Force Fields
23. Dipole Surface and Infrared Intensities for the cis- and trans-HOCO and DOCO Radicals
24. The 1 3A′ HCN and 1 3A′ HCO+ Vibrational Frequencies and Spectroscopic Constants from Quartic Force Fields
25. Fundamental Vibrational Frequencies and Spectroscopic Constants of HOCS+, HSCO+, and Isotopologues via Quartic Force Fields
26. Photochemistry and Photophysics of n-Butanal, 3-Methylbutanal, and 3,3-Dimethylbutanal: Experimental and Theoretical Study
27. Highly Accurate Quartic Force Fields, Vibrational Frequencies, and Spectroscopic Constants for Cyclic and Linear C3H3+
28. An Approach to Include the Effects of Diffuse Functions in Potential Energy Surface Calculations
29. Identifying the Molecular Origin of Global Warming
30. Search for Stratospheric Bromine Reservoir Species: Theoretical Study of the Photostability of Mono-, Tri-, and Pentacoordinated Bromine Compounds
31. Theoretical Study of Chlorine Nitrates: Implications for Stratospheric Chlorine Chemistry
32. Electronic Absorption Spectra of Neutral Perylene (C20H12), Terrylene (C30H16), and Quaterrylene (C40H20) and Their Positive and Negative Ions: Ne Matrix-Isolation Spectroscopy and Time-Dependent Density Functional Theory Calculations
33. Characterization of BrNO2, cis-BrONO, and trans-BrONO. Implications for Atmospheric Chemistry
34. Ab Initio Characterization of Triatomic Bromine Molecules of Potential Interest in Stratospheric Chemistry
35. Accurate ab Initio Quartic Force Fields, Vibrational Frequencies, and Heats of Formation for FCN, FNC, ClCN, and ClNC
36. Extended ab Initio and Theoretical Thermodynamics Studies of the Bergman Reaction and the Energy Splitting of the Singlet o-, m-, and p-Benzynes
37. Ab Initio Calculations of Singlet and Triplet Excited States of Chlorine Nitrate and Nitric Acid
38. A Coupled-Cluster Study of the Molecular Structure, Vibrational Spectrum, and Heats of Formation of XONO2 (X = H, F, Cl)
39. Structures, Relative Stabilities, and Spectra of Isomers of HClO2
40. A Comparative Coupled-Cluster Study of the XOCl and XClO (X = H, F, Cl) Isomers: An Investigation of Hypervalent Chlorine Compounds
41. Ab initio characterization of nitryl chloride (ClNO2) and chlorine nitrites (cis-ClONO, and trans-ClONO)
42. Accurate quartic force fields and vibrational frequencies for hydrogen cyanide and hydrogen isocyanide
43. Ab initio characterization of peroxyhypochlorous acid: implications for atmospheric chemistry
44. Ab initio study of the chlorine nitrate protonation reaction: implications for loss of ClONO2 in the stratosphere
45. Ab initio study of the stability and vibrational spectra of plumbane, methylplumbane, and homologous compounds
46. Proton affinity of methyl nitrate: less than proton affinity of nitric acid
47. Ab initio study of the molecular structure and vibrational spectrum of nitric acid and its protonated forms
48. Comparison of the quadratic configuration interaction and coupled-cluster approaches to electron correlation including the effect of triple excitations
49. A high-level ab initio study of the anionic hydrogen-bonded complexes FH.cntdot..cntdot..cntdot.CN-, FH.cntdot..cntdot..cntdot.NC-, H2O.cntdot..cntdot..cntdot.CN-, and H2O.cntdot..cntdot..cntdot.NC-
50. Silicocene, (C5H5)2Si: a highly symmetric sandwich compound?
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