92 results on '"Lee, Timothy J."'
Search Results
2. Rovibrational analysis of c-SiC2H2: Further evidence for out-of-plane bending issues in correlated methods
3. Communication: The failure of correlation to describe carbon=carbon bonding in out-of-plane bends
4. Toward the laboratory identification of the not-so-simple NS2neutral and anion isomers
5. The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene
6. Mechanisms for the formation of thymine under astrophysical conditions and implications for the origin of life
7. The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene
8. Communication: Spectroscopic consequences of proton delocalization in OCHCO+
9. Linear transformation of anharmonic molecular force constants between normal and Cartesian coordinates
10. Highly accurate potential energy surface, dipole moment surface, rovibrational energy levels, and infrared line list for 32S16O2 up to 8000 cm−1
11. Anharmonic rovibrational calculations of singlet cyclic C4 using a new ab initio potential and a quartic force field
12. Relative energies, structures, vibrational frequencies, and electronic spectra of pyrylium cation, an oxygen-containing carbocyclic ring isoelectronic with benzene, and its isomers
13. Protonated nitrous oxide, NNOH+: Fundamental vibrational frequencies and spectroscopic constants from quartic force fields
14. Quartic force field predictions of the fundamental vibrational frequencies and spectroscopic constants of the cations HOCO+ and DOCO+
15. An isotopic-independent highly accurate potential energy surface for CO2 isotopologues and an initial 12C16O2 infrared line list
16. Accurate ab initio quartic force fields of cyclic and bent HC2N isomers
17. Vibrational frequencies and spectroscopic constants from quartic force fields for cis-HOCO: The radical and the anion
18. The trans-HOCO radical: Quartic force fields, vibrational frequencies, and spectroscopic constants
19. Rovibrational spectra of ammonia. II. Detailed analysis, comparison, and prediction of spectroscopic assignments for 14NH3,15NH3, and 14ND3
20. Rovibrational spectra of ammonia. I. Unprecedented accuracy of a potential energy surface used with nonadiabatic corrections
21. 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
22. Mechanism for the abiotic synthesis of uracil via UV-induced oxidation of pyrimidine in pure H2O ices under astrophysical conditions
23. Are isomers of the vinyl cyanide ion missing links for interstellar pyrimidine formation?
24. Accurate ab initio quartic force fields for NH[sub 2]−] and CCH[sup −] and rovibrational spectroscopic constants for their isotopologs
25. An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH3
26. A procedure for computing accurateab initioquartic force fields: Application to HO2+ and H2O
27. Theoretical study of infrared and Raman spectra of hydrated magnesium sulfate salts
28. Theoretical study of XONO2 (X=Br, OBr, O2Br): Implications for stratospheric bromine chemistry
29. Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene
30. Adiabatic electron affinity and ionization potential for BrO radical
31. Ab initio investigation of the atmospheric molecule bromine nitrate: Equilibrium structure, vibrational spectrum, and heat of formation
32. A purely ab initio spectroscopic quality quartic force field for acetylene
33. Ab initio quartic force fields for anions: A benchmark study on OH−16, OH−18, and OD−16
34. Spin-restricted Brueckner orbitals for coupled-cluster wavefunctions
35. Density functional and coupled-cluster study on the HNO→HON transition state
36. A new spin-restricted triple excitation correction for coupled cluster theory
37. Ab initio geometry, quartic force field, and vibrational frequencies for P4
38. Formulation and implementation of a relativistic unrestricted coupled-cluster method including noniterative connected triples
39. On the energy invariance of open‐shell perturbation theory with respect to unitary transformations of molecular orbitals
40. Is there evidence for detection of cyclic C4 in IR spectra? An accurate ab initio computed quartic force field
41. The heat of formation of HNO
42. The anharmonic force field of ethylene, C2H4, by means of accurate ab initio calculations
43. The ozonide anion: A theoretical study
44. An accurate ab initio quartic force field and vibrational frequencies for CH4 and isotopomers
45. An accurate quartic force field and vibrational frequencies for HNO and DNO
46. Coupled‐cluster theory employing approximate integrals: An approach to avoid the input/output and storage bottlenecks
47. Open‐shell restricted Hartree–Fock perturbation theory: Some considerations and comparisons
48. A coupled‐cluster study of XNO (X=H,F,Cl): An investigation of weak X–N single bonds
49. Erratum: Accurate ab initio quartic force fields for the ions HCO+ and HOC+ [J. Chem. Phys. 99, 286 (1993)]
50. The [FHCl]−molecular anion: Structural aspects, global surface, and vibrational eigenspectrum
Catalog
Books, media, physical & digital resources
Discovery Service for Jio Institute Digital Library
For full access to our library's resources, please sign in.