Conventional crystallographic bases

There are only 14 possible three-dimensional lattices, called Bravais lattices (Figure 2.8). Bra-vais lattices are sometimes called direct lattices. Bravais lattices are defined in terms of conventional crystallographic bases and cells, (see Section 2.1). The rules for selecting the preferred lattice are determined by the symmetry of the lattice, (see Chapters 3, 4 for information on symmetry). In brief, the main conditions are ... 

The introduction of lattice centering makes the treatment of crystallographic symmetry much more elegant when compared to that where only primitive lattices are allowed. Considering six crystal families Table 1.12) and five types of lattices Table 1.13), where three base-centered lattices, which are different only by the orientation of the centered faces with respect to a fixed set of basis vectors are taken as one, it is possible to show that only 14 different types of unit cells are required to describe all lattices using conventional crystallographic symmetry. These are listed in Table 1.14, and they are known as Bravais lattices. ... 

Smooth COSMO solvation model. We have recently extended our smooth COSMO solvation model with analytical gradients [71] to work with semiempirical QM and QM/MM methods within the CHARMM and MNDO programs [72, 73], The method is a considerably more stable implementation of the conventional COSMO method for geometry optimizations, transition state searches and potential energy surfaces [72], The method was applied to study dissociative phosphoryl transfer reactions [40], and native and thio-substituted transphosphorylation reactions [73] and compared with density-functional and hybrid QM/MM calculation results. The smooth COSMO method can be formulated as a linear-scaling Green s function approach [72] and was applied to ascertain the contribution of phosphate-phosphate repulsions in linear and bent-form DNA models based on the crystallographic structure of a full turn of DNA in a nucleosome core particle [74],... 

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