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Graph-set analysis

Bernstein, J., Davis, R. E., Shimoni, L. and Chang, N.-L., Patterns in hydrogen bonding functionality and graph set analysis in crystals , Angew. Chem., Int. Ed. Engl., 1995,34, 1555-1573. [Pg.476]

Water motifs have been classified systematically using a system of nomenclature somewhat analogous to graph set analysis (Section 8.3.1).43 in this scheme water structures are discussed in terms of particular classes, listed below. [Pg.531]

Bernstein, J. and Davis, R. E. (1999) Graph set analysis of hydrogen bond motifs. In Implications of molecular and materials structure for new technologies, NATO Science Series E Applied Science (ed. J. A. K. Howard and F. H. Allen and G. P. Shields), Kluwer Academic Publishers, Dordrecht, Vol. 360 275-290 [57f, 58f, 81]. [Pg.314]

Etter, M. C., MacDonald, J. C. and Bernstein, J. (1990a). Graph-set analysis of hydrogen-bond patterns in organic crystals. Acta Crystallgr. B, 46, 256-62. [55, 56, 77]... [Pg.335]

Cross WI, Blagden N, Davey ly, Pritchard RG, Neumann MA, Roberts ly, and Rowe RC. A Whole Output Strategy for Polymorph Screening Combining Crystal Structure Prediction, Graph Set Analysis, and Targeted Crystallization Experiments in the Case of Diflunisal. Cryst Growth Des 2003 3 151-158. [Pg.104]

Etter MC, MacDonald JC, and Bernstein J. Graph-Set Analysis of Hydrogen-Bond Patterns in Organic Crystals. Acta CrystB Struct Set 1990 B46 256-262. [Pg.105]

Abstract The different C-H- X interactions are analyzed in this chapter. They are compared with the other types of hydrogen bonds, especially O-H- O ones. Theoretical tools are presented, among them the atoms in molecules theory (AIM). The H-bond motifs existing in crystals are presented. The evidences that C-H- -X interactions may be often classified as H-bonds are discussed. Etter s graph set analysis is also used to describe the structure of complex aggregates. [Pg.193]

Figure 8. Basic types of motifs in Etter s graph set analysis [43,44], Represented from left to right is a C(4), Rj (8), S and D motif... Figure 8. Basic types of motifs in Etter s graph set analysis [43,44], Represented from left to right is a C(4), Rj (8), S and D motif...
Figure 1.2.14 Examples of the four basic motifs in graph set analysis. From left to right we represent the C(4), R22(8), S and D motifs. Figure 1.2.14 Examples of the four basic motifs in graph set analysis. From left to right we represent the C(4), R22(8), S and D motifs.
Bernstein, J. Polymorphism of L-glutamic acid decoding the a-j8 phase relationship via graph-set analysis, Acta Crystallogr. B47 (1991) 1004-1010. [Pg.190]

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See also in sourсe #XX -- [ Pg.47 ]



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