Solving crystal structures using reciprocal-space methods In International Tables for Crystallography Volume H: Powder Diffraction

Autor: A. Altomare, C. Cuocci, A. Moliterni, R. Rizzi

Publikováno v: info:cnr-pdr/source/autori:A. Altomare, C. Cuocci, A. Moliterni, R. Rizzi/titolo:Solving crystal structures using reciprocal-space methods In International Tables for Crystallography Volume H: Powder Diffraction/titolo_volume:/curatori_volume:/editore:/anno:2019

This chapter discusses the theoretical background and the practical tools for solving structures from powder-diffraction data using reciprocal-space methods. In particular, it describes the basic concepts of direct methods, Patterson methods, charge

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=cnr_________::ea750205d4fe321b5e16661d14e087a7
https://publications.cnr.it/doc/446373

Crystal Structure: Reciprocal Space Methods for Carry out the Structure Solution from Powder Data

Autor: Khalid Yamni, Mbark Ait Mouha, Dounia Tlamsamani

Publikováno v: International Journal of Materials Science and Applications. 10:25

It is a relatively easy task to the solution of the so-called phase problem in crystallography, by applying ab initio phasing methods for the efficiency of structure solution from single-crystal data. Their effective application to powder x-ray diffr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::54f01c24d3ad9d59df6c302afc1b930c
https://doi.org/10.11648/j.ijmsa.20211002.11

Dielectric properties of InAsP alloy thin films and evaluation of direct- and reciprocal-space methods of determining critical-point parameters

Autor: Hyunjung Kim, David E. Aspnes, Sukgeun Choi, Chris Palmstrom, N. A. Stoute, Yun-Chorng Chang, Yeriaron Kim

Publikováno v: physica status solidi (a). 205:884-887

Spectroscopic ellipsometry is used to determine pseudodi-electric function spectra =

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::02c65eda0a232f4228530638e4ee9751
https://doi.org/10.1002/pssa.200777848

Generalization of the Gaussian electrostatic model: Extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods

Autor: G. Andrés Cisneros, Thomas A. Darden, Jean-Philip Piquemal

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, 2006, 125 (18), pp.184101. ⟨10.1063/1.2363374⟩
Journal of Chemical Physics, American Institute of Physics, 2006, 125 (18), pp.184101. ⟨10.1063/1.2363374⟩

The simulation of biological systems by means of current empirical force fields presents shortcomings due to their lack of accuracy, especially in the description of the nonbonded terms. We have previously introduced a force field based on density fi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ce4f8c3adbfcd80af5cc2aaedaec7298
https://doi.org/10.1063/1.2363374

Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.