G crystal structures

Sample surf area m /g Crystal structure calculated cell parameters ao(A) bo (A) Co (A) ... 

Brindley, G. W. Brown, G. "Crystal Structures of Clay Minerals... 

E. E., Gittis, A. G. Crystal structure of a conserved ribosomal protein— RNA complex. Science 1999, 284, 1171-1174. 

Wyckoff, R. W. G. Crystal Structures, 2nd edition, Interscience Publishers 1965... 

Bernstein, B.E. Hoi, W.G. Crystal structures of substrates and products bound to the phosphoglycerate kinase active site reveal the catalytic mechanism. Biochemistry, 37, 4429-4436 (1998)... 

Usually, force field parameters are developed on the basis of solid-state data, e.g., crystal structural coordinates. It is therefore not appropriate to refer to these molecular mechanics calculations as gas-phase calculations , even if the environment is not explicitly included in the structure optimization procedure. Environmental effects such as ion-pairing and hydrogen bonds to counter ions, co-crystallized solvent molecules, and neighboring molecules are present in crystal lattices. Therefore, an averaged influence of these is implicitly included in the force field and at least partially mimics a nonspecific environment, similar to that present in solution. 

Brindley, G.W. and Brown, G., Crystal Structures of Clay Minerals and Their X-ray Identification, Mineralogical Society, London, 1980. 

Penin N., Seguin L., Touboul M. and Nowogrocki G., Crystal structures of three MBsOg (M = Cs, Rb) borates (a-CsBsOg, y-CsBsOg, and P-RbBgOg), J. Solid State Chem. 161 (2001) pp. 205-213. 

Reisch J, Henkel G, Topaloglu Y, Simon G. Crystal structure of santonin contribution to the lattice controlled photodimerization. Pharmazie 1988 43 15-17. 

The use of force fields, as described in the preceding section, demands that their potentials be summed over all internal coordinates of the system of interest. Such a summation is straightforward for small molecules. For calculations on large systems (e.g., crystal structures, macromolecules), however, the summation of the long-range nonbonded interactions becomes a problem because their number increases rapidly (as for pair interaction potentials between N particles) with the size of the system. Therefore, one needs methods to minimize the range over which the summation of the nonbonded interactions is performed. 

Strynadka, N. C. J and James, M. N, G. Crystal structures of the helix-loop-helix calcium-hinding proteins. Annu. Rev. Biochem. 58, 951-998 (1989). 

The first report of the existence of fullerenes in 1985 [1], and the subsquent discovery in 1990 of a method to produce them in macroscopic amounts [2], paved the way to a new era of carbon science that involves curved surfaces on the nanoscopic scale. As is well known, the aggregation of fuUerene molecules at moderate temperatures and pressures leads to molecular sohds termed ful-lerites. The (buckminsterfuUerene) and Cyg fullerenes and the corresponding fullerites are the easiest to produce, and for this reason they have been the subject of most experimental works. Certain aspects of the solid-state science of fullerenes (e.g., crystal structures, phase transitions, formation of exo- and... 

In many cases, simulation methods are used in a complementary manner to experimental studies, with the validity of the calculations assessed by comparing simulated properties (e.g., crystal structure and activation energies) with those determined experimentally. The major factor in determining the reliability of all the simulation methods is the accuracy of the description of the interaction between the ions. The majority of studies of ionically conducting systems have utilized parameterized potentials containing explicit expressions for the various interactions (short-range repulsion. Coulomb, etc.), although recent advances in available computer power have enabled the application of ab initio methods (see Chapter 7). 

Surface effects dominate the thermodynamics and energetics of the particles (e.g., crystal structure, surface morphology, reactivity, etc.). 

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