-
1
-
-
85069062237
-
-
US Patent 2,578,847
-
Boon, W.R., Carrington, H.C. and Vasey, C.H., 1951. US Patent 2,578,847.
-
(1951)
-
-
Boon, W.R.1
Carrington, H.C.2
Vasey, C.H.3
-
4
-
-
0027528018
-
Simulating and predicting crystal structures
-
Catlow R.A., Thomas J.M., Freeman C.M., Wright P.A., Bell R.G. Simulating and predicting crystal structures. Proc. R. Soc. London Ser. A. 442:1993;85-96.
-
(1993)
Proc. R. Soc. London Ser. a
, vol.442
, pp. 85-96
-
-
Catlow, R.A.1
Thomas, J.M.2
Freeman, C.M.3
Wright, P.A.4
Bell, R.G.5
-
5
-
-
0000780079
-
Predicting the crystal structure of organic molecular materials
-
Chaka A.M., Zaniewski R., Youngs W., Tessier C., Klopman G. Predicting the crystal structure of organic molecular materials. Acta Crystallogr. B. 52:1996;165-183.
-
(1996)
Acta Crystallogr. B
, vol.52
, pp. 165-183
-
-
Chaka, A.M.1
Zaniewski, R.2
Youngs, W.3
Tessier, C.4
Klopman, G.5
-
6
-
-
0001281257
-
An approach to the design of molecular solids. Strategies for controlling the assembly of molecules into two-dimensional layered structures
-
Chang Y.-L., West M.-A., Fowler F.W., Lauher J.W. An approach to the design of molecular solids. Strategies for controlling the assembly of molecules into two-dimensional layered structures. J. Am. Chem. Soc. 115:1993;5991-6000.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 5991-6000
-
-
Chang, Y.-L.1
West, M.-A.2
Fowler, F.W.3
Lauher, J.W.4
-
8
-
-
84887525551
-
-
Pittsburgh, PA: Gaussian, Inc
-
Frisch M.J., Trucks G.W., Schlegel H.B., Gill P.M.W., Johnson B.G., Wong M.W., Foresman J.B., Robb M.A., Head-Gordan M., Replogle E.S., Gomperts R., Andres J.L., Raghavachari K., Binkley J.S., Gonzalez C., Martin R.L., Fox D.J., Defrees D.J., Baker J., Stewart J.J.P., Pople J.A. Gaussian 92/DFT, Revision G.1. 1993;Gaussian, Inc, Pittsburgh, PA.
-
(1993)
Gaussian 92/DFT, Revision G.1
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Wong, M.W.6
Foresman, J.B.7
Robb, M.A.8
Head-Gordan, M.9
Replogle, E.S.10
Gomperts, R.11
Andres, J.L.12
Raghavachari, K.13
Binkley, J.S.14
Gonzalez, C.15
Martin, R.L.16
Fox, D.J.17
Defrees, D.J.18
Baker, J.19
Stewart, J.J.P.20
Pople, J.A.21
more..
-
9
-
-
0542377811
-
Generation of possible crystal structures from the molecular structure for low-polarity organic compounds
-
Gavezzotti A. Generation of possible crystal structures from the molecular structure for low-polarity organic compounds. J. Am. Chem. Soc. 113:1991;4622-4629.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 4622-4629
-
-
Gavezzotti, A.1
-
10
-
-
0001410276
-
Are crystal structures predictable?
-
Gavezzotti A. Are crystal structures predictable? Acc. Chem. Res. 27:1994;309-314.
-
(1994)
Acc. Chem. Res.
, vol.27
, pp. 309-314
-
-
Gavezzotti, A.1
-
12
-
-
0001472216
-
Prediction of molecular crystal structures by Monte Carlo simulated annealing without reference to diffraction data
-
Gdanitz R.J. Prediction of molecular crystal structures by Monte Carlo simulated annealing without reference to diffraction data. Chem. Phys. Lett. 190:1992;391-396.
-
(1992)
Chem. Phys. Lett.
, vol.190
, pp. 391-396
-
-
Gdanitz, R.J.1
-
13
-
-
0012822474
-
The prediction of yet-unknown molecular crystal structures by solving the packing problem
-
Gdanitz R.J., Karfunkel H.R., Leusen F.J.J. The prediction of yet-unknown molecular crystal structures by solving the packing problem. J. Mol. Graph. 11:1993;275-276.
-
(1993)
J. Mol. Graph.
, vol.11
, pp. 275-276
-
-
Gdanitz, R.J.1
Karfunkel, H.R.2
Leusen, F.J.J.3
-
14
-
-
0001531365
-
SONHICA (simple optimized non-hierarchical cluster analysis): A new tool for analysis of molecular conformations
-
Gianpaolo B., Emanuela G., Zaliani M.P. SONHICA (simple optimized non-hierarchical cluster analysis): a new tool for analysis of molecular conformations. J. Comp. Chem. 18:1997;1295-1311.
-
(1997)
J. Comp. Chem.
, vol.18
, pp. 1295-1311
-
-
Gianpaolo, B.1
Emanuela, G.2
Zaliani, M.P.3
-
15
-
-
84912123059
-
Prediction of possible crystal structures for C-, H-, N-, O-, and F-containing organic compounds
-
Holden J.R., Du Z., Ammon H.L. Prediction of possible crystal structures for C-, H-, N-, O-, and F-containing organic compounds. J. Comp. Chem. 14:1993;422-437.
-
(1993)
J. Comp. Chem.
, vol.14
, pp. 422-437
-
-
Holden, J.R.1
Du, Z.2
Ammon, H.L.3
-
16
-
-
84986465505
-
Ab initio prediction of possible crystal structures for general organic molecules
-
Karfunkel H.R., Gdanitz R.J. Ab initio prediction of possible crystal structures for general organic molecules. J. Comp. Chem. 13:1992;1171-1183.
-
(1992)
J. Comp. Chem.
, vol.13
, pp. 1171-1183
-
-
Karfunkel, H.R.1
Gdanitz, R.J.2
-
17
-
-
0006542688
-
Practical aspects of predicting possible crystal structures on the basis of molecular information only
-
Karfunkel H.R., Leusen F.J.J. Practical aspects of predicting possible crystal structures on the basis of molecular information only. Speedup J. 6:1992;43-50.
-
(1992)
Speedup J.
, vol.6
, pp. 43-50
-
-
Karfunkel, H.R.1
Leusen, F.J.J.2
-
18
-
-
0142236572
-
Low mode search. An efficient, automated computational method for conformational analysis: Application to cyclic and acyclic alkanes and cyclic peptides
-
Kolossvary I., Guida W.C. Low mode search. An efficient, automated computational method for conformational analysis: application to cyclic and acyclic alkanes and cyclic peptides. J. Am. Chem. Soc. 118:1996;5011-5019.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 5011-5019
-
-
Kolossvary, I.1
Guida, W.C.2
-
19
-
-
0030230960
-
Ab initio prediction of polymorphs
-
Leusen F.J.J. Ab initio prediction of polymorphs. J. Cryst. Growth. 166:1996;900-903.
-
(1996)
J. Cryst. Growth
, vol.166
, pp. 900-903
-
-
Leusen, F.J.J.1
-
20
-
-
9144240095
-
DREIDING: A generic force field for molecular simulations
-
Mayo S.L., Olafson B.D., Goddard W.A. DREIDING: a generic force field for molecular simulations. J. Phys. Chem. 94:1990;8897-8909.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 8897-8909
-
-
Mayo, S.L.1
Olafson, B.D.2
Goddard, W.A.3
-
22
-
-
0018349804
-
Thermodynamic relationship between α- And β-forms of crystalline progesterone
-
Muramatsu M., Iwahashi M., Takeuchi U. Thermodynamic relationship between α- and β-forms of crystalline progesterone. J. Pharm. Sci. 68:1979;175-177.
-
(1979)
J. Pharm. Sci.
, vol.68
, pp. 175-177
-
-
Muramatsu, M.1
Iwahashi, M.2
Takeuchi, U.3
-
23
-
-
0030573078
-
The mechanical properties of two forms of primidone predicted from their crystal structures
-
Payne R.S., Roberts R.J., Rowe R.C., McPartlin M., Bashal A. The mechanical properties of two forms of primidone predicted from their crystal structures. Int. J. Pharm. 145:1996;165-173.
-
(1996)
Int. J. Pharm.
, vol.145
, pp. 165-173
-
-
Payne, R.S.1
Roberts, R.J.2
Rowe, R.C.3
McPartlin, M.4
Bashal, A.5
-
24
-
-
5544220334
-
The generation of crystal structures of acetic acid and its halogenated analogues
-
Payne R.S., Roberts R.J., Rowe R.C., Docherty R. The generation of crystal structures of acetic acid and its halogenated analogues. J. Comp. Chem. 19:1998;1-20.
-
(1998)
J. Comp. Chem.
, vol.19
, pp. 1-20
-
-
Payne, R.S.1
Roberts, R.J.2
Rowe, R.C.3
Docherty, R.4
-
25
-
-
85069069202
-
Potential polymorphs of aspirin
-
in press
-
Payne, R.S., Rowe, R.C., Roberts, R.J., Charlton, M.H. and Docherty, R., 1998b. Potential polymorphs of aspirin. J. Comp. Chem. (in press).
-
(1998)
J. Comp. Chem.
-
-
Payne, R.S.1
Rowe, R.C.2
Roberts, R.J.3
Charlton, M.H.4
Docherty, R.5
-
26
-
-
0000255819
-
Molecular self-assemblies: Monte Carlo predictions for the structure of the one-dimensional translation aggregate
-
Perlstein J. Molecular self-assemblies: Monte Carlo predictions for the structure of the one-dimensional translation aggregate. J. Am. Chem. Soc. 114:1992;1955-1963.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 1955-1963
-
-
Perlstein, J.1
-
27
-
-
0001076693
-
Molecular packing analysis of benzene crystals. Part 2. Prediction of experimental crystal structure polymorphs at low and high pressure
-
Shoda T., Yamahara K., Okazaki K., Williams D.E. Molecular packing analysis of benzene crystals. Part 2. Prediction of experimental crystal structure polymorphs at low and high pressure. J. Mol. Struct. 333:1995;267-274.
-
(1995)
J. Mol. Struct.
, vol.333
, pp. 267-274
-
-
Shoda, T.1
Yamahara, K.2
Okazaki, K.3
Williams, D.E.4
-
28
-
-
0017190162
-
Prepartion and properties of solid dispersion system containing citric acid and primidone
-
Summers M.P., Enever R.P. Prepartion and properties of solid dispersion system containing citric acid and primidone. J. Pharm. Sci. 65:1976;1613-1617.
-
(1976)
J. Pharm. Sci.
, vol.65
, pp. 1613-1617
-
-
Summers, M.P.1
Enever, R.P.2
-
29
-
-
33646076239
-
Attempted prediction of the crystal structures of six monosaccharides
-
Van Eijck B.P., Mooij W.T.M., Kroon J. Attempted prediction of the crystal structures of six monosaccharides. Acta Crystallogr. B. 51:1995;99-103.
-
(1995)
Acta Crystallogr. B
, vol.51
, pp. 99-103
-
-
Van Eijck, B.P.1
Mooij, W.T.M.2
Kroon, J.3
-
30
-
-
0001260283
-
Fast clustering of equivalent structures in crystal structure prediction
-
Van Eijck B.P., Kroon J. Fast clustering of equivalent structures in crystal structure prediction. J. Comp. Chem. 18:1997;1036-1042.
-
(1997)
J. Comp. Chem.
, vol.18
, pp. 1036-1042
-
-
Van Eijck, B.P.1
Kroon, J.2
-
31
-
-
0001410695
-
HUNTER: A conformational search program for acyclic to polycyclic molecules with special emphasis on stereochemistry'
-
Weiser J., Holthausen M.C., Fitjer L. HUNTER: a conformational search program for acyclic to polycyclic molecules with special emphasis on stereochemistry'. J. Comp. Chem. 18:1997;1264-1281.
-
(1997)
J. Comp. Chem.
, vol.18
, pp. 1264-1281
-
-
Weiser, J.1
Holthausen, M.C.2
Fitjer, L.3
-
33
-
-
0004326059
-
-
R.A. Young. Oxford: Oxford University Press
-
Young R.A. The Rietveld Method. 1993;Oxford University Press, Oxford.
-
(1993)
The Rietveld Method
-
-
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