-
Notifications
You must be signed in to change notification settings - Fork 1
References
Original authors of the DASH program, before CCDC took over onward
development and distribution of the program:
W. I. F. David, K. Shankland
Background estimation using a robust Bayesian Analysis
David, W.I.F.D. & Sivia, D.S. (2001). J. Appl. Cryst., 34,
318-324.
Correlated integrated intensities (GA based search)
Shankland, K., David, W.I.F. and Csoka, T. (1997) Z Kristallogr.,
212, 550-552.
Correlated integrated intensities (SA based search i.e. DASH)
David, W. I. F, Shankland, K. and Shankland N. (1998) J. Chem. Soc.
Chem.Commun., 931-932.
Extinction Symbol Program
Markvardsen, A.J., David, W.I.F., Johnson, J.C., Shankland, K. (2001)
Acta Cryst., A57, 47-54.
Improved performance of crystal structure solution from powder diffraction data through parameter tuning of a simulated annealing algorithm
Kabova, E. A., Cole, J. C., Korb, O., Lopez-Ibanez, M., Williams, A. C., Shankland, K., (2017) J. Appl. Crystallogr., 50, 1411-1420.
Large pharmaceutical molecule structure solution (telmisartan, two
polymorphs)
Dinnebier, R.E., Wagner, M., Peters, F., Shankland, K. and David, W.I.F.
(2000) Z. Anorganische Und Allgemeine Chemie, 626, 1400-1405.
*Mercury: visualisation and analysis of crystal structures
*Macrae, C.F., Edgington, P.R., McCabe, P., Pidcock, E., Shields, G.P.,
Taylor, R., Towler, M., van de Streek, J. (2006) J. Appl. Cryst.,
39, 453-457.
*Mercury 2.0 - New features for the visualisation and investigation of
crystal structures
*Macrae, C.F., Bruno, I.J., Chisholm, J.A., Edgington, P.R., McCabe, P.,
Pidcock, E., Rodriguez-Monge, L., Taylor, R., van de Streek, J., Wood,
P.A. (2008) J. Appl. Cryst., 41, 466-470.
Pawley Refinement
Pawley, G. S. (1981) J. Appl. Cryst., 14, 357.
Retrieval of Crystallographically-Derived Molecular Geometry
Information
Bruno, I.J., Cole, J.C., Kessler, M., Luo, J., Motherwell, W.D.S.,
Purkis, L.H., Smith, B.R.,Taylor, R., Cooper, R.I., Harris, S.E., Orpen,
A.G. (2004) J. Chem. Inf. Comput. Sci., 44, 2133-2144.
Rotation of molecules (Quaternions)
Leach, A.R., Molecular Modelling: Principles and Applications (1996),
Longman, Harlow (ISBN 0582239338), 382-385
Simulated Annealing
Press, W.H., Flannery, B.P., Teukolsky, S.A. and Vetterling, W.T.
Numerical Recipes (1986) Cambridge University Press, Cambridge (ISBN
0521308119), 274-277 & 326-331
Simplex Method of Optimisation
Press, W.H., Flannery, B.P., Teukolsky, S.A. and Vetterling, W.T.
Numerical Recipes (1986) Cambridge University Press, Cambridge (ISBN
0521308119), 289-293.
Two molecules in the Asymmetric Unit
Bell, A.M.T., Smith, J.N.B., Attfield, J.P., Rawson, J.M., Shankland, K.
and David, W.I.F. (1999) New Journal Of Chemistry, 23, 565-567
Z-matrix
Leach, A.R., Molecular Modelling: Principles and Applications (1996),
Longman (ISBN 0582239338), 1-3
CCSL Library DASH uses portions of the CCSL library, written by J.C. Matthewman and P.J. Brown with contributions from W.I.F. David, J.B. Forsyth J.H. Matthewman, and J.P. Wright.