MDASH: a multi-core-enabled program for structure solution from powder diffraction data
نویسندگان
چکیده
منابع مشابه
Structure determination from powder diffraction data.
Advances made over the past decade in structure determination from powder diffraction data are reviewed with particular emphasis on algorithmic developments and the successes and limitations of the technique. While global optimization methods have been successful in the solution of molecular crystal structures, new methods are required to make the solution of inorganic crystal structures more r...
متن کاملCombining precession electron diffraction data with X-ray powder diffraction data to facilitate structure solution
Information derived from precession electron diffraction (PED) patterns can be used to advantage in combination with high-resolution X-ray powder diffraction data to solve crystal structures that resist solution from X-ray data alone. PED data have been exploited in two different ways for this purpose: (1) to identify weak reflections and (2) to estimate the phases of the reflections in the pro...
متن کاملCombined method for ab initio structure solution from powder diffraction data
A new direct-space method for ab initio solution of crystal structures from powder diffraction diagrams is presented. The approach consists of a combined global optimization (`Pareto optimization') of the difference between the calculated and the measured diffraction pattern and of the potential energy of the system. This concept has been tested successfully on a large variety of ionic and inte...
متن کاملVII. Workshop Powder Diffraction Structure Determination and Refinement from Powder Diffraction Data
New techniques have been integrated into EXPO (Altomare et al., 1999), a package devoted to extracting the integrated intensities from an indexed powder diffraction pattern and to solving crystal structures via Direct Methods. An efficient peak-search algorithm and an improved version of the program TREOR90 (Werner et al., 1985) have been introduced in order to offer new tools for a more powerf...
متن کاملSubtleties in crystal structure solution from powder diffraction data using simulated annealing: ranitidine hydrochloride.
Recent advances in crystallographic computing and availability of high-resolution diffraction data have made it relatively easy to solve crystal structures from powders that would have traditionally required single crystal samples. The success of direct space methods depends heavily on starting with an accurate molecular model. In this paper we address the applicability of using these methods i...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Applied Crystallography
سال: 2009
ISSN: 0021-8898
DOI: 10.1107/s0021889809006852