Anisotropic displacement parameters for H atoms using an ONIOM approach
نویسندگان
چکیده
منابع مشابه
Anisotropic displacement parameters for H atoms using an ONIOM approach.
X-ray diffraction data cannot provide anisotropic displacement parameters (ADPs) for H atoms, a major outstanding problem in charge-density analysis of molecular crystals. Although neutron diffraction experiments are the preferred source of this information, for a variety of reasons they are possible only for a minority of materials of interest. To date, approximate procedures combine rigid-bod...
متن کاملComparing anisotropic displacement parameters in protein structures.
The increasingly widespread use of synchrotron-radiation sources and cryo-preparation of samples in macromolecular crystallography has led to a dramatic increase in the number of macromolecular structures determined at atomic or near-atomic resolution. This permits expansion of the structural model to include anisotropic displacement parameters U(ij) for individual atoms. In order to explore th...
متن کاملExpanding the model: anisotropic displacement parameters in protein structure refinement.
Recent technological improvements in crystallographic data collection have led to a surge in the number of protein structures being determined at atomic or near-atomic resolution. At this resolution, structural models can be expanded to include anisotropic displacement parameters (ADPs) for individual atoms. New protocols and new tools are needed to refine, analyze and validate such models opti...
متن کاملThermoelastic Fracture Parameters for Anisotropic Plates
This paper deals with the determination of the effect of varying material properties on the value of the stress intensity factors, KI and KII, for anisotropic plates containing cracks and subjected to a temperature change. Problems involving cracks and body forces, as well as thermal loads are analysed. The quadratic isoperimetric element formulation is utilized, and SIFs may be directly obtain...
متن کاملTwo atoms in an anisotropic harmonic trap
We consider the system of two interacting atoms confined in axially symmetric harmonic trap. Within the pseudopotential approximation, we solve the Schrödinger equation exactly, discussing the limits of quasi-oneand quasi-two-dimensional geometries. Finally, we discuss the application of an energy-dependent pseudopotential, which allows us to extend the validity of our results to the case of ti...
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: Acta Crystallographica Section B Structural Science
سال: 2006
ISSN: 0108-7681
DOI: 10.1107/s0108768106020787