Research Output per year
Cartesian coordinates and calculated energies for all species involved in the QM calculations of Figures 2, 6 and 8, and a sample structure for the full QM/MM system in Tinker MM format.
|Date made available||15 Feb 2017|
|Publisher||University of Bristol|
Theoretical investigations of the reactions of N and O containing species on a C(100):H 2×1 reconstructed diamond surfaceKelly, M. W., Halliwell, S. C., Rodgers, W. J., Pattle, J. D., Harvey, J. N. & Ashfold, M. N. R., 16 Feb 2017, In : Journal of Physical Chemistry A. 121, p. 2046-2055 10 p.
Research output: Contribution to journal › Article (Academic Journal)
3 Citations (Scopus)
243 Downloads (Pure)
Ulmeanu, M. (Creator), Truscott, B. (Creator), Ashfold, M. (Creator), Liu, H. (Creator), May, P. (Creator), Western, C. (Creator) (15 Feb 2017). Reactions of N and O containing species on a C(100):H 2x1 reconstructed diamond surface. University of Bristol. 10.5523/bris.2ddiq4srpok6o2aj83xl58jggx