-
1
-
-
0000647095
-
Solving crystal structures from powder data. I. The role of the prior information in the two-stage method
-
Altomare, A.; Carrozzini, B.; Giacovazzo, C.; Guagliardi, A.; Moliterni, A. G. G.; Rizzi, R.: Solving Crystal Structures from Powder Data. I. The Role of the Prior Information in the Two-Stage Method. J. Appl. Cryst. 29 (1996a) 667-673.
-
(1996)
J. Appl. Cryst.
, vol.29
, pp. 667-673
-
-
Altomare, A.1
Carrozzini, B.2
Giacovazzo, C.3
Guagliardi, A.4
Moliterni, A.G.G.5
Rizzi, R.6
-
2
-
-
2542546522
-
Solving Crystal Structures from Powder Data. II. Pseudotranslational Symmetry and Powder-Pattern Decomposition
-
Altomare, A.; Foadi, J.; Giacovazzo, C.; Guagliardi, A.; Moliterni, A. G. G.: Solving Crystal Structures from Powder Data. II. Pseudotranslational Symmetry and Powder-Pattern Decomposition. J. Appl. Cryst. 29 (1996b) 674-681.
-
(1996)
J. Appl. Cryst.
, vol.29
, pp. 674-681
-
-
Altomare, A.1
Foadi, J.2
Giacovazzo, C.3
Guagliardi, A.4
Moliterni, A.G.G.5
-
3
-
-
0542371835
-
Solving crystal structures from powder data. IV. The use of the patterson information for estimating the IFI's
-
Altomare, A.; Foadi, J.; Giacovazzo, C.; Guagliardi, A.; Moliterni, A. G. G.; Burla, M. C.; Polidori, G.: Solving Crystal Structures from Powder Data. IV. The Use of the Patterson Information for Estimating the IFI's. J. Appl. Cryst. 31 (1998) 74-77.
-
(1998)
J. Appl. Cryst.
, vol.31
, pp. 74-77
-
-
Altomare, A.1
Foadi, J.2
Giacovazzo, C.3
Guagliardi, A.4
Moliterni, A.G.G.5
Burla, M.C.6
Polidori, G.7
-
4
-
-
19944410888
-
EXPO: A program for full powder pattern decomposition and crystal structure solution
-
Altomare, A.; Burla, M. C.; Camalli, M.; Carrozzini, B.; Cascarano, G. L.; Giacovazzo, C.; Guagliardi, A.; Moliterni, A. G. G.; Polidori, G.; Rizzi, R.: EXPO: a program for full powder pattern decomposition and crystal structure solution. J. Appl. Cryst. 32 (1999a) 339-340.
-
(1999)
J. Appl. Cryst.
, vol.32
, pp. 339-340
-
-
Altomare, A.1
Burla, M.C.2
Camalli, M.3
Carrozzini, B.4
Cascarano, G.L.5
Giacovazzo, C.6
Guagliardi, A.7
Moliterni, A.G.G.8
Polidori, G.9
Rizzi, R.10
-
5
-
-
0001223369
-
Solving crystal structures from powder data. V. Located molecular fragment and powder-pattern decomposition
-
Altomare, A.; Giacovazzo, C.; Guagliardi, A.; Moliterni, A. G. G.; Rizzi, R.: Solving crystal structures from powder data. V. Located molecular fragment and powder-pattern decomposition. J. Appl. Cryst. 32 (1999b) 963-967.
-
(1999)
J. Appl. Cryst.
, vol.32
, pp. 963-967
-
-
Altomare, A.1
Giacovazzo, C.2
Guagliardi, A.3
Moliterni, A.G.G.4
Rizzi, R.5
-
6
-
-
0034477993
-
New techniques for indexing: N-TREOR in EXPO
-
Altomare, A.; Giacovazzo, C.; Guagliardi, A.; Moliterni, A. G. G.; Rizzi, R.; Werner, P-E.: New techniques for indexing: N-TREOR in EXPO. J. Appl. Cryst. 33 (2000a) 1180-1186.
-
(2000)
J. Appl. Cryst.
, vol.33
, pp. 1180-1186
-
-
Altomare, A.1
Giacovazzo, C.2
Guagliardi, A.3
Moliterni, A.G.G.4
Rizzi, R.5
Werner, P.-E.6
-
7
-
-
0034477928
-
Completion of crystal structures from powder data: The use of the coordination polyhedra
-
Altomare, A.; Giacovazzo, C.; Guagliardi, A.; Moliterni, A. G. G; Rizzi, R.: Completion of crystal structures from powder data: the use of the coordination polyhedra. J. Appl. Cryst. 33 (2000b) 1305-1310.
-
(2000)
J. Appl. Cryst.
, vol.33
, pp. 1305-1310
-
-
Altomare, A.1
Giacovazzo, C.2
Guagliardi, A.3
Moliterni, A.G.4
Rizzi, R.5
-
9
-
-
0037495091
-
A systematic procedure for the decomposition of a powder diffraction pattern
-
Altomare, A.; Caliandro, R.; Cuocci, C.; Giacovazzo, C.; Moliterni, A. G. G.; Rizzi, R.: A systematic procedure for the decomposition of a powder diffraction pattern. J. Appl. Cryst. 36 (2003a) 906-913.
-
(2003)
J. Appl. Cryst.
, vol.36
, pp. 906-913
-
-
Altomare, A.1
Caliandro, R.2
Cuocci, C.3
Giacovazzo, C.4
Moliterni, A.G.G.5
Rizzi, R.6
-
10
-
-
0037395068
-
Solution of organic crystal structures from powder diffraction by combining simulated annealing and direct methods
-
Altomare, A.; Caliandro, R.; Giacovazzo, C.; Moliterni, A. G. G.; Rizzi, R.: Solution of organic crystal structures from powder diffraction by combining simulated annealing and direct methods. J. Appl. Cryst. 36 (2003b) 230-238.
-
(2003)
J. Appl. Cryst.
, vol.36
, pp. 230-238
-
-
Altomare, A.1
Caliandro, R.2
Giacovazzo, C.3
Moliterni, A.G.G.4
Rizzi, R.5
-
11
-
-
3543080534
-
The use of error-correcting codes for the decomposition of a powder diffraction pattern
-
Altomare, A.; Caliandro, R., Cuocci; C., da Silva, I.; Giacovazzo, C.; Moliterni, A. G. G.; Rizzi, R.: The use of error-correcting codes for the decomposition of a powder diffraction pattern. J. Appl. Cryst. 37 (2004) 204-209.
-
(2004)
J. Appl. Cryst.
, vol.37
, pp. 204-209
-
-
Altomare, A.1
Caliandro, R.2
Cuocci, C.3
Da Silva, I.4
Giacovazzo, C.5
Moliterni, A.G.G.6
Rizzi, R.7
-
12
-
-
10444231263
-
Automatic structure determination from powder data with EXPO2004
-
Altomare, A.; Caliandro, R.; Camalli, M.; Cuocci, C.; Giacovazzo, C.; Moliterni, A. G. G.; Rizzi, R.: Automatic structure determination from powder data with EXPO2004. J. Appl. Cryst. 37/6 (2004) 1025-1028.
-
(2004)
J. Appl. Cryst.
, vol.37
, Issue.6
, pp. 1025-1028
-
-
Altomare, A.1
Caliandro, R.2
Camalli, M.3
Cuocci, C.4
Giacovazzo, C.5
Moliterni, A.G.G.6
Rizzi, R.7
-
13
-
-
0001249581
-
Ab initio solution of a complex crystal structure from powder-diffraction data using simulated-annealing method and a high degree of molecular flexibility
-
Andreev, Y. G.; MacGlashan, G. S.; Bruce, P. G.: Ab initio solution of a complex crystal structure from powder-diffraction data using simulated-annealing method and a high degree of molecular flexibility. Phys. Rev. B55 (1997) 12011-12017.
-
(1997)
Phys. Rev. B
, vol.55
, pp. 12011-12017
-
-
Andreev, Y.G.1
MacGlashan, G.S.2
Bruce, P.G.3
-
14
-
-
0038090323
-
More power for direct methods: SIR2002
-
Burla, M. C.; Carrozzini, B.; Cascarano, G. L.; Giacovazzo, C.; Polidori, G.: More power for direct methods: SIR2002. Z. Kristallogr. 217 (2002) 629-635.
-
(2002)
Z. Kristallogr.
, vol.217
, pp. 629-635
-
-
Burla, M.C.1
Carrozzini, B.2
Cascarano, G.L.3
Giacovazzo, C.4
Polidori, G.5
-
15
-
-
0002562577
-
Solving crystal structures from powder data. III. The use of the probability distributions for estimating the IFI's
-
Carrozzini, B.; Giacovazzo, C.; Guagliardi, A.; Rizzi, R.; Burla, M. C.; Polidori, G.: Solving Crystal Structures from Powder Data. III. The Use of the Probability Distributions for Estimating the IFI's. J. Appl. Cryst. 30 (1997) 92-97.
-
(1997)
J. Appl. Cryst.
, vol.30
, pp. 92-97
-
-
Carrozzini, B.1
Giacovazzo, C.2
Guagliardi, A.3
Rizzi, R.4
Burla, M.C.5
Polidori, G.6
-
17
-
-
0000676116
-
2O) from X-ray, synchrotron and neutron powder diffraction data
-
2O) from X-ray, synchrotron and neutron powder diffraction data. Acta Cryst. B55 (1999) 554-562.
-
(1999)
Acta Cryst. B
, vol.55
, pp. 554-562
-
-
Chernyshev, V.V.1
Fitch, A.N.2
Sonneveld, E.J.3
Kurbakov, A.I.4
Makarov, V.A.5
Tafenko, V.A.6
-
18
-
-
21844460227
-
Routine determination of molecular crystal structures from powder diffraction data
-
David, W. I. F.; Shankland, K.; Shankland, N.: Routine determination of molecular crystal structures from powder diffraction data. Chem. Commun. (1998) 931-932.
-
(1998)
Chem. Commun.
, pp. 931-932
-
-
David, W.I.F.1
Shankland, K.2
Shankland, N.3
-
19
-
-
84921552589
-
-
Oxford University Press
-
David, W. I. F.; Shankland, K.; McCusker, L. B.; Baerlocher, Ch.; ed.: Structure Determination from Powder Diffraction Data. Oxford University Press, (2002) pp. 1-28.
-
(2002)
Structure Determination from Powder Diffraction Data
, pp. 1-28
-
-
David, W.I.F.1
Shankland, K.2
McCusker, L.B.3
Baerlocher, Ch.4
-
21
-
-
0036341372
-
Completion of crystal structure by powder diffraction data: A new method for locating atoms with polyhedral coordination
-
Giacovazzo, C.; Altomare, A.; Cuocci, C.; Moliterni, A. G. G.; Rizzi, R.: Completion of crystal structure by powder diffraction data: a new method for locating atoms with polyhedral coordination. J. Appl. Cryst. 35 (2002) 422-429.
-
(2002)
J. Appl. Cryst.
, vol.35
, pp. 422-429
-
-
Giacovazzo, C.1
Altomare, A.2
Cuocci, C.3
Moliterni, A.G.G.4
Rizzi, R.5
-
22
-
-
0031211054
-
Computationally assisted structure determination from molecular materials from X-ray powder diffraction data
-
Hammond, R. B.; Roberts, K. J.; Docherty, R.; Edmondson, M.: Computationally assisted structure determination from molecular materials from X-ray powder diffraction data. J. Phys. Chem. B101 (1997) 6532.
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 6532
-
-
Hammond, R.B.1
Roberts, K.J.2
Docherty, R.3
Edmondson, M.4
-
23
-
-
0001295640
-
Crystal structure determination from powder diffraction data by Monte Carlo methods
-
Harris, K. D. M.; Tremayne, M.; Lightfoot, P.; Bruce, P. G.: Crystal structure determination from powder diffraction data by Monte Carlo methods. J. Am. Chem. Soc. 116 (1994) 3543.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 3543
-
-
Harris, K.D.M.1
Tremayne, M.2
Lightfoot, P.3
Bruce, P.G.4
-
24
-
-
0000066149
-
The Genetic Algorithm: Foundations and Apllications in Structure Solution from Powder Diffraction Data
-
Harris, K. D. M.; Johnston, R. L.; Kariuki, B. M.: The Genetic Algorithm: Foundations and Apllications in Structure Solution from Powder Diffraction Data. Acta Cryst. A54 (1998) 632-645.
-
(1998)
Acta Cryst. A
, vol.54
, pp. 632-645
-
-
Harris, K.D.M.1
Johnston, R.L.2
Kariuki, B.M.3
-
25
-
-
0035805105
-
Contemporary advances in the use of powder X-ray diffraction for structure determination
-
Harris K. D. M.; Treymayne M.; Kariuki B. M.: Contemporary advances in the use of powder X-ray diffraction for structure determination. Angew. Chem. Int. Ed. 40 (2001) 1626-1651.
-
(2001)
Angew. Chem. Int. Ed.
, vol.40
, pp. 1626-1651
-
-
Harris, K.D.M.1
Treymayne, M.2
Kariuki, B.M.3
-
26
-
-
0031555419
-
The applications of a genetic algorithm from solving crystal structures from powder diffraction data
-
Kariuki, B. M.; Serrano-González, H.; Johnston, R. L.; Harris, H. D. M.: The applications of a genetic algorithm from solving crystal structures from powder diffraction data. Chem. Phys. Lett. 280 (1997) 189-195.
-
(1997)
Chem. Phys. Lett.
, vol.280
, pp. 189-195
-
-
Kariuki, B.M.1
Serrano-González, H.2
Johnston, R.L.3
Harris, H.D.M.4
-
27
-
-
0343136966
-
Optimization by simulated annealing - Quantitative studies
-
Kirkpatrick, S.: Optimization by Simulated Annealing - Quantitative studies. Stat. Phys. 34 (1983) 975-986.
-
(1983)
Stat. Phys.
, vol.34
, pp. 975-986
-
-
Kirkpatrick, S.1
-
28
-
-
0023978710
-
Ab-initio structure determination of LiSbWO by X-ray powder diffraction
-
Le Bail, A.; Duroy, H.; Fourquet, J. L.: Ab-initio structure determination of LiSbWO by X-ray powder diffraction. Mater. Res. Bull. 23 (1988) 447-452.
-
(1988)
Mater. Res. Bull.
, vol.23
, pp. 447-452
-
-
Le Bail, A.1
Duroy, H.2
Fourquet, J.L.3
-
29
-
-
5744249209
-
Equation of state calculation by fast computing machines
-
Metropolis, N.; Rosenbluth, A.; Rosenbluth, M.; Teller, A.; Teller, E.: Equation of state calculation by fast computing machines. J. Chem. Phys. 21 (1978) 1087-1092.
-
(1978)
J. Chem. Phys.
, vol.21
, pp. 1087-1092
-
-
Metropolis, N.1
Rosenbluth, A.2
Rosenbluth, M.3
Teller, A.4
Teller, E.5
-
30
-
-
0036214659
-
Structure solution and refinement of tetracaine hydrochloride from X-ray powder diffraction data
-
Nowell, H.; Attfield, J. P.; Cole, J. C.; Cox, P. J.; Shankland, K.; Maginn, S. J.; Mothenvell, W. D. S.: Structure solution and refinement of tetracaine hydrochloride from X-ray powder diffraction data. New J. Chem. 26 (2002) 469-472.
-
(2002)
New J. Chem.
, vol.26
, pp. 469-472
-
-
Nowell, H.1
Attfield, J.P.2
Cole, J.C.3
Cox, P.J.4
Shankland, K.5
Maginn, S.J.6
Mothenvell, W.D.S.7
-
31
-
-
0001977133
-
POSIT-a method for structure determination of small partially known molecules from powder diffraction data. Structure of 6-methyl-1,2,3,4- tetrahydropyrimidine-2,4-dione (6-methyluracil)
-
Reck, G.; Kretshmer, R. G.; Kutschabsky, L.; Pritzkow, W.: POSIT-a method for structure determination of small partially known molecules from powder diffraction data. Structure of 6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione (6-methyluracil). Acta Cryst. A44 (1988) 417-421.
-
(1988)
Acta Cryst. A
, vol.44
, pp. 417-421
-
-
Reck, G.1
Kretshmer, R.G.2
Kutschabsky, L.3
Pritzkow, W.4
-
32
-
-
0002211129
-
A profile refinement method for nuclear and magnetic structures
-
Rietveld, H. M.: A profile refinement method for nuclear and magnetic structures. J. Appl. Cryst. 2 (1969) 65-71.
-
(1969)
J. Appl. Cryst.
, vol.2
, pp. 65-71
-
-
Rietveld, H.M.1
-
33
-
-
84889413107
-
Crystal structure determination from powder diffraction data by the application of a genetic algorithm
-
Shankland, K.; David, W. I. F.; Csoka, T: Crystal structure determination from powder diffraction data by the application of a genetic algorithm. Z. Kristallogr. 212 (1997) 550.
-
(1997)
Z. Kristallogr.
, vol.212
, pp. 550
-
-
Shankland, K.1
David, W.I.F.2
Csoka, T.3
-
34
-
-
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.; McBride, L.: Structure solution of Ibuprofen from powder diffraction data by the application of a genetic algorithm combined with prior conformational analysis. Int. J. Pharm. 165 (1998) 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
-
35
-
-
0035147065
-
Decafluoroquarterphenyl-crystal and molecular structure solved from X-ray powder
-
Smrčok, L'.; Kopelhuber, B.; Shankland, K.; David, W. I. F; Tunega, D.; Resel, R.: Decafluoroquarterphenyl-crystal and molecular structure solved from X-ray powder. Z. Kristallogr. 216 (2001) 63-66.
-
(2001)
Z. Kristallogr.
, vol.216
, pp. 63-66
-
-
Smrčok, L.1
Kopelhuber, B.2
Shankland, K.3
David, W.I.F.4
Tunega, D.5
Resel, R.6
-
37
-
-
0001001892
-
Structure determination of a complex organic solid from X-ray powder diffraction data by a generalized Monte Carlo method: The crystal structure of red fluorescein
-
Tremayne, M.; Kariuki, B. M.; Harris, K. D. M.: Structure determination of a complex organic solid from X-ray powder diffraction data by a generalized Monte Carlo method: the crystal structure of red fluorescein. Angew. Chem. 109 (1997) 788.
-
(1997)
Angew. Chem.
, vol.109
, pp. 788
-
-
Tremayne, M.1
Kariuki, B.M.2
Harris, K.D.M.3
-
38
-
-
0000858469
-
TREOR, a semi-exhaustive trial-and-error powder indexing program for all symmetries
-
Werner, P.-E.; Eriksson, L.; Westdahl, M.: TREOR, a semi-exhaustive trial-and-error powder indexing program for all symmetries. J. Appl. Cryst. 18 (1985) 367-370.
-
(1985)
J. Appl. Cryst.
, vol.18
, pp. 367-370
-
-
Werner, P.-E.1
Eriksson, L.2
Westdahl, M.3
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