-
1
-
-
0003574009
-
CRC Handbook of optical resolutions via diastereomeric salt formation
-
Florida: CRC Press
-
Kozma D. CRC Handbook of optical resolutions via diastereomeric salt formation. Boca Raton, Florida: CRC Press; 2002.
-
(2002)
Boca Raton
-
-
Kozma, D.1
-
2
-
-
0035138281
-
Chiral separations
-
Rekoske JE. Chiral separations. AIChE J 2001;47:2-5.
-
(2001)
AIChE J
, vol.47
, pp. 2-5
-
-
Rekoske, J.E.1
-
3
-
-
34249806337
-
Toward the computational design of diastereomeric resolving agents: An experimental and computational study of 1-phenylethylammonium-2-phenylacetate derivatives
-
Karamertzanis PG, Anandamanoharan PR, Fernandes P, Cains PW, Vickers M, Tocher DA, Florence AJ, Price SL. Toward the computational design of diastereomeric resolving agents: an experimental and computational study of 1-phenylethylammonium-2-phenylacetate derivatives. J Phys Chem B 2007;111:5326-5336.
-
(2007)
J Phys Chem B
, vol.111
, pp. 5326-5336
-
-
Karamertzanis, P.G.1
Anandamanoharan, P.R.2
Fernandes, P.3
Cains, P.W.4
Vickers, M.5
Tocher, D.A.6
Florence, A.J.7
Price, S.L.8
-
4
-
-
24544477045
-
Phényl-2 butyrate de phényl-1 éthylammonium-p
-
Brianso MC. Phényl-2 butyrate de phényl-1 éthylammonium-p. Acta Crystallogr B 1981;37:740-741.
-
(1981)
Acta Crystallogr B
, vol.37
, pp. 740-741
-
-
Brianso, M.C.1
-
5
-
-
41549158278
-
From crystal structure prediction to polymorph prediction: Interpreting the crystal energy landscape
-
Price SL. From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape. Phys Chem Chem Phys 2008;10:1996-2009.
-
(2008)
Phys Chem Chem Phys
, vol.10
, pp. 1996-2009
-
-
Price, S.L.1
-
6
-
-
33746416176
-
Separability of diastereomer salt pairs of 1-phenylethylamine with enantiomeric 2-substituted phenylacetic acids by fractional crystallization, and its relation to physical and phase properties
-
Anandamanoharan PR, Cains PW, Jones AG. Separability of diastereomer salt pairs of 1-phenylethylamine with enantiomeric 2-substituted phenylacetic acids by fractional crystallization, and its relation to physical and phase properties. Tetrahedron Asymmetry 2006;17:1867-1874.
-
(2006)
Tetrahedron Asymmetry
, vol.17
, pp. 1867-1874
-
-
Anandamanoharan, P.R.1
Cains, P.W.2
Jones, A.G.3
-
7
-
-
33846032944
-
Structure solution and Rietveld refinement of form II of R-1-phenylethylammonium R-2-phenylbutyrate salt
-
Fernandes P, Florence AJ, Shankland K, Karamertzanis PG, Hulme AT, Anandamanoharan PR. Structure solution and Rietveld refinement of form II of R-1-phenylethylammonium R-2-phenylbutyrate salt. Acta Crystallogr E 2007;63:247-249.
-
(2007)
Acta Crystallogr e
, vol.63
, pp. 247-249
-
-
Fernandes, P.1
Florence, A.J.2
Shankland, K.3
Karamertzanis, P.G.4
Hulme, A.T.5
Anandamanoharan, P.R.6
-
8
-
-
33846077893
-
Structure solution and Rietveld refinement of form III of R-1-phenylethylammonium R-2-phenylbutyrate salt
-
Fernades P, Florence AJ, Shankland K, Karamertzanis PG, Hulme AT, Anandamanoharan PR. Structure solution and Rietveld refinement of form III of R-1-phenylethylammonium R-2-phenylbutyrate salt. Acta Crystallogr E 2007;63:202-204.
-
(2007)
Acta Crystallogr e
, vol.63
, pp. 202-204
-
-
Fernades, P.1
Florence, A.J.2
Shankland, K.3
Karamertzanis, P.G.4
Hulme, A.T.5
Anandamanoharan, P.R.6
-
9
-
-
33748276906
-
Amide pyramidalization in carbamazepine: A flexibility problem in crystal structure prediction?
-
Cabeza AJC, Day GM, Motherwell WDS, Jones W. Amide pyramidalization in carbamazepine: a flexibility problem in crystal structure prediction? Cryst Growth Des 2006;6:1858-1866.
-
(2006)
Cryst Growth des
, vol.6
, pp. 1858-1866
-
-
Cabeza, A.J.C.1
Day, G.M.2
Motherwell, W.D.S.3
Jones, W.4
-
10
-
-
84890543243
-
The errors in lattice energy minimisation studies: Sensitivity to experimental variations in the molecular structure of paracetamol
-
Beyer T, Price SL. The errors in lattice energy minimisation studies: sensitivity to experimental variations in the molecular structure of paracetamol. CrystEngComm 2000;2:183-190.
-
(2000)
CrystEngComm
, vol.2
, pp. 183-190
-
-
Beyer, T.1
Price, S.L.2
-
11
-
-
33749375613
-
Energy minimization of crystal structures containing flexible molecules
-
Karamertzanis PG, Price SL. Energy minimization of crystal structures containing flexible molecules. J Chem Theory Comput 2006;2:1184-1199.
-
(2006)
J Chem Theory Comput
, vol.2
, pp. 1184-1199
-
-
Karamertzanis, P.G.1
Price, S.L.2
-
13
-
-
34548203090
-
Solvent inclusion in the structural voids of form II carbamazepine: Single-crystal X-ray diffraction, NMR spectroscopy and Hirshfeld surface analysis
-
Fabbiani FPA, Byrne LT, McKinnon JJ, Spackman MA. Solvent inclusion in the structural voids of form II carbamazepine: single-crystal X-ray diffraction, NMR spectroscopy and Hirshfeld surface analysis. CrystEngComm 2007;9:728-731.
-
(2007)
CrystEngComm
, vol.9
, pp. 728-731
-
-
Fabbiani, F.P.A.1
Byrne, L.T.2
McKinnon, J.J.3
Ma, S.4
-
14
-
-
33748941103
-
An automated parallel crystallisation search for predicted crystal structures and packing motifs of carbamazepine
-
Florence AJ, Johnston A, Price SL, Nowell H, Kennedy AR, Shankland N. An automated parallel crystallisation search for predicted crystal structures and packing motifs of carbamazepine. J Pharm Sci 2006;95:1918-1930.
-
(2006)
J Pharm Sci
, vol.95
, pp. 1918-1930
-
-
Florence, A.J.1
Johnston, A.2
Price, S.L.3
Nowell, H.4
Kennedy, A.R.5
Shankland, N.6
-
15
-
-
0345305385
-
Crystal engineering of the composition of pharmaceutical phases: Multiple component crystalline solids involving carbamazepine
-
Fleischman SG, Kuduva SS, McMahon JA, Moulton B, Bailey Walsh RD, Rodriguez-Hornedo N, Zaworotko ZJ. Crystal engineering of the composition of pharmaceutical phases: multiple component crystalline solids involving carbamazepine. Cryst Growth Des 2003;3:909-919.
-
(2003)
Cryst Growth des
, vol.3
, pp. 909-919
-
-
Fleischman, S.G.1
Kuduva, S.S.2
McMahon, J.A.3
Moulton, B.4
Bailey Walsh, R.D.5
Rodriguez-Hornedo, N.6
Zaworotko, Z.J.7
-
16
-
-
37149053761
-
Targeted crystallisation of novel carbamazepine solvates based on a retrospective random forest classification
-
Johnston A, Johnston BF, Kennedy AR, Florence AJ. Targeted crystallisation of novel carbamazepine solvates based on a retrospective random forest classification. CrystEngComm 2008;10:23-25.
-
(2008)
CrystEngComm
, vol.10
, pp. 23-25
-
-
Johnston, A.1
Johnston, B.F.2
Kennedy, A.R.3
Florence, A.J.4
-
17
-
-
0004060848
-
Sample preparation, instrument selection and data collection
-
David WIF, Shankland K, McCusker LB, Baerlocher Ch, editors.
-
Hill RJ, Madsen IC. Sample preparation, instrument selection and data collection. In: David WIF, Shankland K, McCusker LB, Baerlocher Ch, editors. Structure determination from powder diffraction data. Oxford: Oxford Science Publications; 2002. p 98-117.
-
(2002)
Structure Determination from Powder Diffraction Data. Oxford: Oxford Science Publications
, pp. 98-117
-
-
Hill, R.J.1
Madsen, I.C.2
-
18
-
-
0001101772
-
Routine ab initio structure determination of chlorothiazide by X-ray powder diffraction using optimised data collection and analysis strategies
-
Shankland K, David WIF, Sivia DS. Routine ab initio structure determination of chlorothiazide by X-ray powder diffraction using optimised data collection and analysis strategies. J Mater Chem 1997;7:569-572.
-
(1997)
J Mater Chem
, vol.7
, pp. 569-572
-
-
Shankland, K.1
David, W.I.F.2
Sivia, D.S.3
-
19
-
-
0026368044
-
Indexing of powder diffraction patterns for low-symmetry lattices by the successive dichotomy method
-
Boultif A, Louer D. Indexing of powder diffraction patterns for low-symmetry lattices by the successive dichotomy method. J Appl Crystallogr 1991;24:987-993.
-
(1991)
J Appl Crystallogr
, vol.24
, pp. 987-993
-
-
Boultif, A.1
Louer, D.2
-
20
-
-
33751215866
-
DASH: A program for crystal structure determination from powder diffraction data
-
David WIF, Shankland K, van de Streek J, Pidcock E, Motherwell WDS, Cole JC. DASH: a program for crystal structure determination from powder diffraction data. J Appl Crystallogr 2006;39:910-915.
-
(2006)
J Appl Crystallogr
, vol.39
, pp. 910-915
-
-
David, W.I.F.1
Shankland, K.2
Van De Streek, J.3
Pidcock, E.4
Motherwell, W.D.S.5
Cole, J.C.6
-
21
-
-
0002211129
-
A profile refinement method for nuclear and magnetic structures
-
Rietveld HM. A profile refinement method for nuclear and magnetic structures. J Appl Crystallogr 1969;2:65-71.
-
(1969)
J Appl Crystallogr
, vol.2
, pp. 65-71
-
-
Rietveld, H.M.1
-
22
-
-
27744434382
-
-
Version 4.1 ed. Karlsruhe, Germany: Bruker AXS GmbH
-
Coelho AA. Topas user manual. Version 4.1 ed. Karlsruhe, Germany: Bruker AXS GmbH; 2004.
-
(2004)
Topas User Manual.
-
-
Coelho, A.A.1
-
23
-
-
0342609895
-
-
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery J, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski J, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA. Gaussian 03. Wallingford CT: Gaussian Inc; 2003.
-
(2003)
Gaussian 03. Wallingford CT: Gaussian Inc
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, Ma.5
Cheeseman, J.R.6
Montgomery, J.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al Laham, Ma.73
Peng, C.Y.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.M.W.77
Johnson, B.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
-
24
-
-
75749112887
-
Distributed multipole analysis: Stability for large basis sets
-
Stone AJ. Distributed multipole analysis: stability for large basis sets. J Chem Theory Comput 2005;1:1128-1132.
-
(2005)
J Chem Theory Comput
, vol.1
, pp. 1128-1132
-
-
Stone, A.J.1
-
25
-
-
0343815838
-
Role of electrostatic interactions in determining the crystal structures of polar organic molecules. a distributed multipole study
-
Coombes DS, Price SL, Willock DJ, Leslie M. Role of electrostatic interactions in determining the crystal structures of polar organic molecules. A distributed multipole study. J Phys Chem 1996;100:7352-7360.
-
(1996)
J Phys Chem
, vol.100
, pp. 7352-7360
-
-
Coombes, D.S.1
Price, S.L.2
Willock, D.J.3
Leslie, M.4
-
26
-
-
36048952364
-
Towards the prediction of organic hydrate crystal structures
-
Hulme AT, Price SL. Towards the prediction of organic hydrate crystal structures. J Chem Theory Comput 2007;3:1597-1608.
-
(2007)
J Chem Theory Comput
, vol.3
, pp. 1597-1608
-
-
Hulme, A.T.1
Price, S.L.2
-
27
-
-
77950389196
-
-
Department of Chemistry, University College London. DMACRYS, version 1.05, is a substantial revision of DMAREL. London, UK
-
Department of Chemistry, University College London. DMACRYS, version 1.05, is a substantial revision of DMAREL. London, UK; 2008.
-
(2008)
-
-
-
28
-
-
84986513706
-
The relaxation of molecular crystal structures using a distributed multipole electrostatic model
-
Willock DJ, Price SL, Leslie M, Catlow CRA. The relaxation of molecular crystal structures using a distributed multipole electrostatic model. J Comput Chem 1995;16:628-647.
-
(1995)
J Comput Chem
, vol.16
, pp. 628-647
-
-
Willock, D.J.1
Price, S.L.2
Leslie, M.3
Catlow, C.R.A.4
-
29
-
-
33644787213
-
Crystal porosity and the burden of proof
-
Barbour LJ. Crystal porosity and the burden of proof. Chem Commun 2006;1163-1168.
-
(2006)
Chem Commun
, pp. 1163-1168
-
-
Barbour, L.J.1
-
30
-
-
0000545986
-
A new law of crystal morphology extending the Law of Bravais
-
Donnay JDH, Harker D. A new law of crystal morphology extending the Law of Bravais. Am Mineral 1937;22:446.
-
(1937)
Am Mineral
, vol.22
, pp. 446
-
-
Donnay, J.D.H.1
Harker, D.2
-
32
-
-
0001752768
-
The Cambridge structural database: A quarter of a million crystal structures and rising
-
Allen FH. The Cambridge structural database: a quarter of a million crystal structures and rising. Acta Crystallogr B 2002;58:380-388.
-
(2002)
Acta Crystallogr B
, vol.58
, pp. 380-388
-
-
Allen, F.H.1
-
33
-
-
0027644246
-
Application of symmetrized harmonics expansion to correction of the preferred orientation effect
-
Jarvinen M. Application of symmetrized harmonics expansion to correction of the preferred orientation effect. J Appl Crystallogr 1993;26:525-531.
-
(1993)
J Appl Crystallogr
, vol.26
, pp. 525-531
-
-
Jarvinen, M.1
-
34
-
-
0029991201
-
Crystal structures of the salts of chiral primary amines with achiral carboxylic acids: Recognition of the commonly-occurring supramolecular assemblies of hydrogen-bond networks and their role in the formation of conglomerates
-
Kinbara K, Hashimoto Y, Sukegawa M, Nohira H, Saigo K. Crystal structures of the salts of chiral primary amines with achiral carboxylic acids: recognition of the commonly-occurring supramolecular assemblies of hydrogen-bond networks and their role in the formation of conglomerates. J Am Chem Soc 1996;118:3441-3449.
-
(1996)
J Am Chem Soc
, vol.118
, pp. 3441-3449
-
-
Kinbara, K.1
Hashimoto, Y.2
Sukegawa, M.3
Nohira, H.4
Saigo, K.5
-
35
-
-
33744498094
-
Mercury: Visualization and analysis of crystal structures
-
Macrae CF, Edgington PR, McCabe P, Pidcock E, Shields GP, Taylor R, Towler M, van de Streek J. Mercury: visualization and analysis of crystal structures. J Appl Crystallogr 2006; 39:453-457.
-
(2006)
J Appl Crystallogr
, vol.39
, pp. 453-457
-
-
Macrae, C.F.1
Edgington, P.R.2
McCabe, P.3
Pidcock, E.4
Shields, G.P.5
Taylor, R.6
Towler, M.7
Van De Streek, J.8
-
36
-
-
61849114738
-
Computed crystal energy landscapes for understanding and predicting organic crystal structures and polymorphism
-
Price SL. Computed crystal energy landscapes for understanding and predicting organic crystal structures and polymorphism. Acc Chem Res 2009;42:117-126.
-
(2009)
Acc Chem Res
, vol.42
, pp. 117-126
-
-
Price, S.L.1
-
37
-
-
25444445616
-
Challenges of crystal structure prediction of diastereomeric salt pairs
-
Karamertzanis PG, Price SL. Challenges of crystal structure prediction of diastereomeric salt pairs. J Phys Chem B 2005;109:17134-17150.
-
(2005)
J Phys Chem B
, vol.109
, pp. 17134-17150
-
-
Karamertzanis, P.G.1
Price, S.L.2
-
38
-
-
47549100560
-
Computational prediction of organic crystal structures and polymorphism
-
Price SL. Computational prediction of organic crystal structures and polymorphism. Int Rev Phys Chem 2008;27:541-568.
-
(2008)
Int Rev Phys Chem
, vol.27
, pp. 541-568
-
-
Price, S.L.1
-
39
-
-
46149112078
-
Is the induction energy important for modeling organic crystals?
-
Welch GWA, Karamertzanis PG, Misquitta AJ, Stone AJ, Price SL. Is the induction energy important for modeling organic crystals? J Chem Theory Comput 2008;4:522-532.
-
(2008)
J Chem Theory Comput
, vol.4
, pp. 522-532
-
-
Welch, G.W.A.1
Karamertzanis, P.G.2
Misquitta, A.J.3
Stone, A.J.4
Price, S.L.5
|