-
1
-
-
0001835759
-
3D search and research using the Cambridge structural database
-
Allen, F.H. and Kennard, O. (1993) 3D search and research using the Cambridge structural database, Chemical Design Automation News, 8(1), 31-37.
-
(1993)
Chemical Design Automation News
, vol.8
, Issue.1
, pp. 31-37
-
-
Allen, F.H.1
Kennard, O.2
-
2
-
-
21844460227
-
Routine determination of molecular crystal structures from powder diffraction data
-
David, W.I.F., Shankland, K. and Shankland, N. (1998) Routine determination of molecular crystal structures from powder diffraction data. J. Chem. Soc. Chem. Commun., 931-932.
-
(1998)
J. Chem. Soc. Chem. Commun.
, pp. 931-932
-
-
David, W.I.F.1
Shankland, K.2
Shankland, N.3
-
3
-
-
84921552589
-
-
Oxford: Oxford University Press
-
David, W.I.F., Shankland, K., McCusker, L. and Baerlocher, Ch. (2002) Structure determination from powder diffraction data. Oxford: Oxford University Press.
-
(2002)
Structure Determination from Powder Diffraction Data
-
-
David, W.I.F.1
Shankland, K.2
McCusker, L.3
Baerlocher, Ch.4
-
4
-
-
0004075305
-
-
Cambridge: Cambridge Crystallographic Data Centre
-
David, W.I.F., Shankland, K., Cole, J., Maginn, S., Motherwell, W.D.S and Taylor, R. (2001). DASH User Manual. Cambridge: Cambridge Crystallographic Data Centre.
-
(2001)
DASH User Manual
-
-
David, W.I.F.1
Shankland, K.2
Cole, J.3
Maginn, S.4
Motherwell, W.D.S.5
Taylor, R.6
-
5
-
-
4243137056
-
Hybrid Monte Carlo
-
Duane, S., Kennedy, A.D., Pendleton B.J. and Roweth, D. (1987) Hybrid Monte Carlo. Phys. Lett. B., 195 216-222.
-
(1987)
Phys. Lett. B
, vol.195
, pp. 216-222
-
-
Duane, S.1
Kennedy, A.D.2
Pendleton, B.J.3
Roweth, D.4
-
6
-
-
0000120464
-
Global optimization approaches in protein folding and peptide docking
-
Roberts, F. (Ed.)
-
Floudas C.A., Klepeis, J.L. and Pardalos, P.M. (1999) Global Optimization Approaches in Protein Folding and Peptide Docking. In: Roberts, F. (Ed.), DIM ACS series in discrete mathematics and theoretical computer science, Vol. 47, pp. 141-171.
-
(1999)
DIM ACS Series in Discrete Mathematics and Theoretical Computer Science
, vol.47
, pp. 141-171
-
-
Floudas, C.A.1
Klepeis, J.L.2
Pardalos, P.M.3
-
8
-
-
0035805105
-
Contemporary advances in the use of powder X-ray diffraction for structure determination
-
Harris, K.D.M., Tremayne, M. and Kariuki, B.M. (2001) Contemporary advances in the use of powder X-ray diffraction for structure determination. Angew. Chem. Int. Ed., 40, 1626-1651.
-
(2001)
Angew. Chem. Int. Ed.
, vol.40
, pp. 1626-1651
-
-
Harris, K.D.M.1
Tremayne, M.2
Kariuki, B.M.3
-
9
-
-
0036714643
-
A hybrid Monte Carlo method for crystal structure determination from powder diffraction data
-
Johnson, J.C., Markvardsen, A.J., David, W.I.F. and Shankland, K. (2002) A hybrid Monte Carlo method for crystal structure determination from powder diffraction data. Acta. Cryst., A58, 441-447.
-
(2002)
Acta. Cryst.
, vol.A58
, pp. 441-447
-
-
Johnson, J.C.1
Markvardsen, A.J.2
David, W.I.F.3
Shankland, K.4
-
10
-
-
0000950705
-
Definition of a 'guiding function' in global optimization: A hybrid approach combining energy and R-factor in structure solution from powder diffraction data
-
Lanning, O.J., Habershon, S., Harris, K.D.M., Johnston, R.L., Kariuki, B.M., Tedesco, E. and Turner, G.W. (2000) Definition of a 'guiding function' in global optimization: a hybrid approach combining energy and R-factor in structure solution from powder diffraction data. Chem. Phys. Lett., 317, 296-303.
-
(2000)
Chem. Phys. Lett.
, vol.317
, pp. 296-303
-
-
Lanning, O.J.1
Habershon, S.2
Harris, K.D.M.3
Johnston, R.L.4
Kariuki, B.M.5
Tedesco, E.6
Turner, G.W.7
-
12
-
-
0036066297
-
A maximum likelihood method for global optimisation based structure determination from powder diffraction data
-
Markvardsen, A.J., David, W.I.F. and Shankland, K. (2002) A maximum likelihood method for global optimisation based structure determination from powder diffraction data. Acta. Cryst., A58, 316-326.
-
(2002)
Acta. Cryst.
, vol.A58
, pp. 316-326
-
-
Markvardsen, A.J.1
David, W.I.F.2
Shankland, K.3
-
13
-
-
0036969285
-
Conformational analysis by solid-state NMR and its application to restrained structure determination from powder diffraction data
-
Middleton, D.A., Peng, X., Saunders, D., David, W.I.F., Shankland, K. and Markvardsen, A.J. (2002) Conformational analysis by solid-state NMR and its application to restrained structure determination from powder diffraction data, J. Chem. Sac, Chem. Commun., 1976-1977.
-
(2002)
J. Chem. Sac, Chem. Commun.
, pp. 1976-1977
-
-
Middleton, D.A.1
Peng, X.2
Saunders, D.3
David, W.I.F.4
Shankland, K.5
Markvardsen, A.J.6
-
14
-
-
0000649842
-
Improved structure refinement through maximum likelihood
-
Pannu, N.S. and Read, R.J. (1996) Improved structure refinement through maximum likelihood. Acta Cryst., A52, 659-668.
-
(1996)
Acta Cryst.
, vol.A52
, pp. 659-668
-
-
Pannu, N.S.1
Read, R.J.2
-
15
-
-
0001767502
-
Combined method for ab initio structure solution from powder diffraction data
-
Putz, H., Schon, J.C. and Jansen, M. (1999) Combined method for ab initio structure solution from powder diffraction data. J. Appl. Cryst., 32, 864-870.
-
(1999)
J. Appl. Cryst.
, vol.32
, pp. 864-870
-
-
Putz, H.1
Schon, J.C.2
Jansen, M.3
-
16
-
-
0037149949
-
Differential evolution: Crystal structure determination of a triclinic polymorph of adipamide from powder diffraction data
-
Seaton, C.C. and Tremayne, M. (2002) Differential evolution: crystal structure determination of a triclinic polymorph of adipamide from powder diffraction data. J. Chem. Soc. Chem. Commun., 880-881.
-
(2002)
J. Chem. Soc. Chem. Commun.
, pp. 880-881
-
-
Seaton, C.C.1
Tremayne, M.2
-
17
-
-
84889413107
-
-
Shankland, K., David, W.I.F. and Csoka, T. (1997) Z. Kristallogr., 212, 550-552.
-
(1997)
Z. Kristallogr.
, vol.212
, pp. 550-552
-
-
Shankland, K.1
David, W.I.F.2
Csoka, T.3
-
18
-
-
0032550316
-
Structure solution of ibuprofen from powder diffraction data by the application of a genetic algorithm combined with prior conformational analysis
-
Shankland, K., David, W.I.F., Csoka, T. and McBride, L. (1998) Structure solution of ibuprofen from powder diffraction data by the application of a genetic algorithm combined with prior conformational analysis. Int. J. Pharm, 165, 117-126.
-
(1998)
Int. J. Pharm
, vol.165
, pp. 117-126
-
-
Shankland, K.1
David, W.I.F.2
Csoka, T.3
McBride, L.4
-
19
-
-
0036344589
-
Molecular, crystallographic and algorithmic factors in structure determination from powder diffraction data by simulated annealing
-
Shankland K., McBride, L., David W.I.F., Shankland, N. and Steele, G. (2002) Molecular, crystallographic and algorithmic factors in structure determination from powder diffraction data by simulated annealing. J. Appl. Cryst., 35, 443-454.
-
(2002)
J. Appl. Cryst.
, vol.35
, pp. 443-454
-
-
Shankland, K.1
McBride, L.2
David, W.I.F.3
Shankland, N.4
Steele, G.5
|