Zobrazeno 1 - 10
of 357
pro vyhledávání: '"quantum crystallography"'
Publikováno v:
IUCrJ, Vol 11, Iss 5, Pp 878-890 (2024)
This study examines various methods for modelling the electron density and, thus, the electrostatic potential of an organometallic complex for use in crystal structure refinement against 3D electron diffraction (ED) data. It focuses on modelling the
Externí odkaz:
https://doaj.org/article/74104922fb854629b1a1321914681dd7
Publikováno v:
IUCrJ, Vol 11, Iss 3, Pp 347-358 (2024)
Categorization underlies understanding. Conceptualizing solid-state structures of organic molecules with `archetype crystal structures' bridges established categories of disorder, polymorphism and solid solutions and is herein extended to special pos
Externí odkaz:
https://doaj.org/article/0f545088154c42d48bae254e6c21e02a
Publikováno v:
IUCrJ, Vol 11, Iss 3, Pp 309-324 (2024)
Dynamical refinement is a well established method for refining crystal structures against 3D electron diffraction (ED) data and its benefits have been discussed in the literature [Palatinus, Petříček & Corrêa, (2015). Acta Cryst. A71, 235–244;
Externí odkaz:
https://doaj.org/article/2ae573aaf9b942648b8aefb7001df070
Publikováno v:
IUCrJ, Vol 11, Iss 2, Pp 249-259 (2024)
Form factors based on aspherical models of atomic electron density have brought great improvement in the accuracies of hydrogen atom parameters derived from X-ray crystal structure refinement. Today, two main groups of such models are available, the
Externí odkaz:
https://doaj.org/article/22817eabc7ad4d43b57123d39395c738
Autor:
Peter R. Spackman
Publikováno v:
IUCrJ, Vol 11, Iss 3, Pp 275-276 (2024)
Crystal structues exhibiting disorder still present a barrier for many computational methods. Dittrich et al. [(2024). IUCrJ, 11, 347–358] showcase a unified approach, tackling solid solutions, near symmetry and more.
Externí odkaz:
https://doaj.org/article/4d399c97baac4085a0def663ae9e21a8
Autor:
R. Beanland
Publikováno v:
IUCrJ, Vol 11, Iss 3, Pp 277-278 (2024)
Over 30 years ago, it was shown that bonding between atoms has a noticeable effect on convergent beam electron diffraction patterns. The paper by Olech et al. [(2024). IUCrJ, 11, 309–324] demonstrates that its influence is also clearly present in 3
Externí odkaz:
https://doaj.org/article/8fb969c3d43b4c3c84e5fa283debed06
Publikováno v:
IUCrJ, Vol 10, Iss 5, Pp 584-602 (2023)
We considered it timely to test the applicability of transferable multipole pseudo-atoms for restoring inner-crystal electronic force density fields. The procedure was carried out on the crystal of 1,3-bis(2-hydroxyethyl)-6-methyluracil, and some der
Externí odkaz:
https://doaj.org/article/18d2eaf3a0d24d8e977a1e332b204755
Autor:
Sylwia Pawlędzio, Xiaoping Wang
Publikováno v:
Crystals, Vol 14, Iss 1, p 77 (2024)
Rising atmospheric CO2 levels demand efficient and sustainable carbon capture solutions. Direct air capture (DAC) via crystallizing hydrogen-bonded frameworks such as carbonate salts has emerged as a promising approach. This review explores the poten
Externí odkaz:
https://doaj.org/article/8df984e4e04a473da4c226ec24875e62
Akademický článek
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Autor:
Michal L. Chodkiewicz, Roman Gajda, Barbara Lavina, Sergey Tkachev, Vitali B. Prakapenka, Przemyslaw Dera, Krzysztof Wozniak
Publikováno v:
IUCrJ, Vol 9, Iss 5, Pp 573-579 (2022)
Water is an essential chemical compound for living organisms, and twenty of its different crystal solid forms (ices) are known. Still, there are many fundamental problems with these structures such as establishing the correct positions and thermal mo
Externí odkaz:
https://doaj.org/article/107bff11c12b473f8d469d163a701d1d