Determining Crystal Structures
Paul Anderson (Ph.D. 1993)
Dissertation director: Stephen G. Nash
A central problem of X-ray crystallography is to determine the three-dimensional structure of a crystal from data consisting of experimentally observed X-ray intensities. Although the common
methods for solving these crystal-structure problems use ad hoc techniques, these problems can be formulated as large-scale nonlinear optimization models. Two groups of nonlinear models were used
in this thesis, defined using different models of molecular structure. These formulations were the products of an extended modeling effort balancing chemical constraints, solution trajectory concerns,
and practical implementability.
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