phenix.refine is a program within the PHENIX package that supports crystallographic structure refinement against experimental data with a wide range of upper resolution limits using a large repertoire of model parameterizations. It has several automation features and is also highly flexible. Several hundred parameters enable extensive customizations for complex use cases. Multiple user-defined ...

A filtering method to reveal the crystallographic information present in Atom Probe Microscopy (APM) data is presented. The method filters atoms based on the time difference between their evaporation and the evaporation of the previous atom. Since this time difference correlates with the location and the local structure of the evaporating atoms on the surface, it can be used to reveal any cryst...

Nickel films of 150 nm thickness were deposited on 304 stainless steel and post annealed under flow of nitrogen at different temperatures. The prepared samples were corrosion tested in 1.0 M H2SO4 solution using potentiodynamic polarization technique. Crystallographic and morphological structure of the samples were analysed by X-ray diffraction XRD and atomic force microscopy AFM respectively b...

Consider a finite set of Euclidean motions and ask what kind of conditions are necessary for this set to generate a crystallographic group. We investigate a set of Euclidean motions together with a special concept motivated by real crystalline structures existing in nature, called an essential crystallographic set of isometries. An essential crystallographic set of isometries can be endowed wit...

We propose affine Toda field theories related to the non-crystallographic Coxeter groups H2, H3 and H4. The classical mass spectrum, the classical three-point couplings and the one-loop corrections to the mass renormalisation are determined. The construction is carried out by means of a reduction procedure from crystallographic to non-crystallographic Coxeter groups. The embedding structure exp...

This paper reports on TEXTALTM, a deployed application that uses a variety of AI techniques to automate the process of determining the 3D structure of proteins by x-ray crystallography. The TEXTALTM project was initiated in 1998, and the application is currently deployed in three ways: (1) a web-based interface called WebTex, operational since June 2002; (2) as the automated modelbuilding compo...