Articles in Scholarly Journals [Incomplete List]

1. The electronic states of oxazole studied by VUV absorption and electron energy-loss (EEL) spectroscopies, and ab initio configuration interaction methods
   Chemical Physics, vol. 334, no. 1-3, pp. 154–166, 2007
2. The nuclear quadrupole coupling of the halogen pseudohalides: A comparison of ab initio and DFT studies with spectroscopic data
   Journal of Molecular Structure, vol. 828, no. 1-3, pp. 91–101, 2007
3. Comparison of theoretical and experimental studies of infrared spectral data for the 5-membered ring heterocycles
   Journal of Molecular Structure, vol. 834-836, pp. 113–128, 2007
4. Assignment of the VUV electronic spectrum of allene
   Journal of Molecular Spectroscopy, vol. 237, no. 1, pp. 123–125, 2006
5. Assignment of the electronic spectrum of allene by a theoretical configuration interaction approach
   Chemical Physics, vol. 326, no. 2-3, pp. 631–640, 2006
6. The molecular and electronic structures of the halogen pseudohalides, a comparison of ab initio and DFT calculated structural and vibrational results with spectroscopic data
   Journal of Molecular Structure, vol. 782, no. 2-3, pp. 94–105, 2006
7. The molecular properties of the halogen pseudohalides studied by both ab initio and DFT methods
   Journal of Molecular Structure, vol. 825, no. 1-3, pp. 93–100, 2006
8. The high-resolution infrared spectrum of isoxazole vapor between 800 and 1700cm
   Journal of Molecular Spectroscopy, vol. 229, no. 2, pp. 244–256, 2005
9. The molecular structures and electron distributions of the 1,8-bis-(dimethylamino)-naphthalenes, studied by density functional and ab initio MP2 calculations
   Molecular Physics, vol. 103, no. 20, pp. 2773–2787, 2005
10. The electronically excited and ionic states of sulphur dioxide: an ab initio molecular orbital CI study and comparison with spectral data
    Molecular Physics, vol. 103, no. 6, pp. 1183–1200, 2005
11. The infrared spectrum of isoxazole in the range 600-1400 cm −1 , including a high-resolution study of the ν 7 (A′) band at 1370.9 cm −1 and the ν 16 (A′′) band at 764.9 cm −1 , together with ab initio studies of the full spectrum
    Molecular Physics, vol. 102, no. 14-15, pp. 1569–1581, 2004
12. The infrared spectrum of isothiazole in the range 600-1500 cm −1 , including a high-resolution study of the ν 11 (A′) band at 818 cm −1 and the ν 16 (a′′) band at 727 cm −1 , together with ab initio studies of the full spectrum
    Molecular Physics, vol. 102, no. 14-15, pp. 1583–1595, 2004
13. The electronic states of isoxazole studied by VUV absorption, electron energy-loss spectroscopies and ab initio multi-reference configuration interaction calculations
    Chemical Physics, vol. 297, no. 1-3, pp. 289–306, 2004
14. The structures of the azido-, isocyanato- and isothiocyanato-derivatives of methane and silane and their derivatives. A comparison of ab initio with experimental results
    Journal of Molecular Structure, vol. 689, no. 1-2, pp. 161–173, 2004
15. Corrigendum to “The structures of the azido-, isocyanato- and isothiocyanato-derivatives of methane and silane and their derivatives. A comparison of ab initio with experimental results” [J. Molstruc. 660 (2003) 49–65]
    Journal of Molecular Structure, vol. 689, no. 1-2, p. 159, 2004
16. An ab initio study of the structure, tautomerism and molecular properties of the C- and N-amino-1,2,4-triazoles
    Journal of Molecular Structure, vol. 705, no. 1-3, pp. 177–187, 2004
17. The rotational spectrum and theoretical study of a dinuclear complex, MnRe(CO)[sub 10]
    The Journal of Chemical Physics, vol. 120, no. 10, p. 4715, 2004
18. A theoretical study of the staggered and eclipsed forms of the dinuclear complex Mn?Re(CO)[sub 10]
    The Journal of Chemical Physics, vol. 121, no. 15, p. 7187, 2004
19. Assignment of the electronic states of pyrazole by ab initio multi-reference configuration interaction calculations
    Chemical Physics, vol. 291, no. 3, pp. 287–306, 2003
20. The structures of the azido-, isocyanato- and isothiocyanato- derivatives of methane and silane and their derivatives. A comparison of ab initio with experimental results
    Journal of Molecular Structure, vol. 660, no. 1-3, pp. 49–65, 2003
21. VUV optical-absorption and near-threshold electron energy-loss spectra of pyrazole
    Chemical Physics Letters, vol. 367, no. 5-6, pp. 517–522, 2003
22. High-resolution infrared and microwave study of the ?20 and ?21 levels near 300cm-1 in 1,2,4-triazine
    Journal of Molecular Spectroscopy, vol. 217, no. 1, pp. 9–18, 2003
23. The singlet electronic states of pyrrole: a theoretical study by both ab initio multi-reference configuration interaction methods and time-dependent density functional theory and a reconsideration of the experimental VUV spectral data
    Molecular Physics, vol. 101, no. 15, pp. 2391–2408, 2003
24. Invited article
    Molecular Physics, vol. 101, no. 20, pp. 3053–3062, 2003
25. The 1,2,4-triazine 14N quadrupole coupling constants, as derived from a joint study by microwave spectroscopy and ab initio calculations at the equilibrium geometry
    Journal of Molecular Structure, vol. 612, no. 2-3, pp. 401–407, 2002
26. An ab initio molecular orbital study of the electronically excited and cationic states of the ozone molecule and a comparison with spectral data
    Molecular Physics, vol. 100, no. 22, pp. 3601–3614, 2002
27. The effects of fluorine and chlorine substitution on bond lengths in ethanes and disilanes: comparisons of ab initio and experimental information
    Journal of Molecular Structure: THEOCHEM, vol. 500, no. 1-3, pp. 195–223, 2000
28. On the charge distribution in ethanes and disilanes and correlations with equilibrium bond lengths; an ab initio study
    Journal of Molecular Structure: THEOCHEM, vol. 500, no. 1-3, pp. 225–243, 2000
29. The electronic states of thiophene studied by optical (VUV) absorption, near-threshold electron energy-loss (EEL) spectroscopy and ab initio multi-reference configuration interaction calculations
    Chemical Physics, vol. 241, no. 3, pp. 275–296, 1999
30. The electronic states of propyne studied by optical (VUV) absorption, near-threshold electron energy-loss (EEL) spectroscopy and ab initio multi-reference configuration interaction calculations
    Chemical Physics, vol. 249, no. 2-3, pp. 129–144, 1999
31. The High-Resolution Infrared Spectrum of 1,2,4-Triazine Vapor between 550 and 1700 cm-1
    Journal of Molecular Spectroscopy, vol. 198, no. 1, pp. 77–93, 1999
32. Structure and High-Resolution IR Spectroscopy of 1,2,4-Triazine Vapor
    Journal of Molecular Spectroscopy, vol. 192, no. 2, pp. 331–337, 1998
33. The electronic states and molecular properties of 1,2,3-triazine studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio multi-reference configuration interaction studies
    Chemical Physics, vol. 228, no. 1-3, pp. 39–59, 1998
34. The electronic states of pyrrole studied by optical (VUV) absorption, near-threshold electron energy-loss (EEL) spectroscopy and ab initio multi-reference configuration interaction calculations
    Chemical Physics, vol. 238, no. 2, pp. 179–199, 1998
35. 3-Methylthio-1,2,4-triazine: a Comparison of Experimental and Theoretical Structures
    Acta Crystallographica Section C Crystal Structure Communications, vol. 54, no. 4, pp. 550–553, 1998
36. Ethyl 3-Hydroxybenzo[b]furan-2-carboxylate
    Acta Crystallographica Section C Crystal Structure Communications, vol. 54, no. 12, pp. 1951–1954, 1998
37. The molecular and electronic states of 1,2,4,5-tetrazine studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio multi-reference configuration interaction studies
    Chemical Physics, vol. 214, no. 2-3, pp. 191–211, 1997
38. Deviations from idealised geometries part 3: approximately tetrahedral molecules of form MX2Y2 studied by SCF and MP2 calculations
    Journal of Molecular Structure, vol. 405, no. 2-3, pp. 179–191, 1997
39. Deviations from idealised geometries part 4: approximately tetrahedral molecules of form MX2Y2 studied by SCF and MP2 localised orbital calculations
    Journal of Molecular Structure, vol. 405, no. 2-3, pp. 193–205, 1997
40. The equilibrium molecular structures of cross-conjugated alkenes with particular reference to [3]- and [4]-dendralene from ab initio studies of various conformers
    Journal of Molecular Structure, vol. 412, no. 1-2, pp. 1–18, 1997
41. 4-Methyl-1,2,4-triazole and 1-Methyltetrazole
    Acta Crystallographica Section C Crystal Structure Communications, vol. 52, no. 11, pp. 2818–2822, 1996
42. Journal of Physical Chemistry, vol. 93, no. 9, pp. 3504–3511, 1989
43. Journal of the American Chemical Society, vol. 111, no. 1, pp. 114–120, 1989