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Publications

 

2009

20. Molecular dynamics simulations of bromine clathrate hydrates

D. P. Schofield and K. D. Jordan.

J. Phys. Chem. A in press. (2009)

2008

19. Model systems for exploring electron correlation effects in the buckling of SiSi dimers on the Si(100) surface

W. M. Lampart, D. P. Schofield, R. A. Christie and K. D. Jordan.

Mol. Phys.106, 1697-1702 (2008)

18. Atmospheric photolysis of sulfuric acid

H. G. Kjaergaard, J. R. Lane, A. L. Garden, D. P. Schofield, T. W. Robinson and M. J. Mills.

Adv. Quant. Chem. 55, 137-158 (2008)

2007

17. Entropy-driven population distributions in a prototypical molecule with two flexible sidechains: O-(2-acetamidoethyl)-N-acetyltyramine

V. A. Shubert, E. E. Baquero, J. R. Clarkson, W. H. James, J. A. Turk, A. A. Hare, K. Worrel, M. A. Lipton, D. P. Schofield, K. D. Jordan and T. S. Zwier.

J. Chem. Phys. 127, 234315 (2007)

16. Comparison of models with distributed polarisable sites for describing water clusters

A. DeFusco, D. P. Schofield and K. D. Jordan.

Mol. Phys. 105, 2681-2696 (2007)

15. Theoretical investigation of the electronically excited states of chlorine hydrate

D. P. Schofield and K. D. Jordan.

J. Phys. Chem. A 111, 7690-7694 (2007)

14. The hydrogen bonded OH-stretching vibration in water dimer

D. P. Schofield, J. R. Lane and H. G. Kjaergaard.

J. Phys. Chem. A 111, 567-572 (2007)

2006

13. The lowest 2A' excited state of the water-hydroxyl complex

T. D. Crawford, M. L. Abrams, R. A. King, J. R. Lane, D. P. Schofield, and H. G. Kjaergaard.

J. Chem. Phys. 125, 204302 (2006)

2005

12. The OH-stretching and OOH-bending overtone spectrum of HOONO

D. P. Schofield, H. G. Kjaergaard, J. Matthews and A. Sinha.

J. Chem. Phys. 123, 134318 (2005)

11. CH-stretching overtone spectroscopy of 1,1,1,2-tetrafluorethane

B. G. Saar, A. H. Steeves, J. W. Thoman, D. L. Howard, D. P. Schofield and H. G. Kjaergaard.

J. Phys. Chem. A 109, 5323-5331 (2005)

10. Infrared identification of matrix isolated H2O·O2

P. D. Cooper, H. G. Kjaergaard, V. S. Langford, A. J. McKinley, T. I. Quickenden, T. W. Robinson and D. P. Schofield.

J. Phys. Chem. A 109, 4274-4279 (2005)

9. Photolysis of sulfuric acid vapor by visible light as a source of the polar stratospheric CN layer

M. J. Mills, O. B. Toon, V. Vaida, P. E. Hintze, H. G. Kjaergaard, D. P. Schofield and T. W. Robinson.

J. Geophys. Res. 110, D08201 (2005)

8. Effect of OH internal torsion on the OH-stretching spectrum of cis,cis-HOONO

D. P. Schofield and H. G. Kjaergaard.

J. Phys. Chem. A 109, 1810-1814 (2005)

2004

7. Atmospheric water vapour complexes and the continuum

J. S. Daniel, S. Solomon, H. G. Kjaergaard and D. P. Schofield.

Geophys. Res. Lett. 31, L06118 (2004)

6. High-level ab initio studies of the electronic excited states of the hydroxyl radical and water-hydroxyl complex

D. P. Schofield and H. G. Kjaergaard.

J. Chem. Phys. 120, 6930-6934 (2004)

2003

5. Calculated OH-stretching and HOH-bending vibrational transitions in the water dimer

D. P. Schofield and H. G. Kjaergaard.

Phys. Chem. Chem. Phys. 5, 3100-3105 (2003)

4. Infrared measurements and calculations on H2O·HO

P. D. Cooper, H. G. Kjaergaard, V. S. Langford, A. J. McKinley, T. I. Quickenden and D. P. Schofield.

J. Amer. Chem. Soc. 125, 6048-6049 (2003)

3. CH-Stretching Overtone Spectra of 3-Hexyne and Butane

B. R. Henry, D. M. Turnbull, D. P. Schofield and H. G. Kjaergaard.

J. Phys. Chem. A 107, 3236-3243 (2003)

2. High level ab initio studies of the excited states of sulfuric acid and sulfur trioxide

T. W. Robinson, D. P. Schofield and H. G. Kjaergaard.

J. Chem. Phys. 118, 7226-7232 (2003)

2002

1. OH- and CH-stretching overtone spectra of catechol

H. G. Kjaergaard, D. L. Howard, D. P. Schofield, T. W. Robinson, S. Ishiuchi and M. Fujii.

J. Phys. Chem. A 106, 258-266 (2002)