Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Michał Leszek Chodkiewicz"'
Autor:
Michał Leszek Chodkiewicz, Barbara Olech, Kunal Kumar Jha, Paulina Maria Dominiak, Krzysztof Woźniak
Publikováno v:
IUCrJ, Vol 11, Iss 5, Pp 730-736 (2024)
Reaching beyond the commonly used spherical atomic electron density model allows one to greatly improve the accuracy of hydrogen atom structural parameters derived from X-ray data. However, the effects of atomic asphericity are less explored for elec
Externí odkaz:
https://doaj.org/article/94c0c1363f9c485fa2c1c208e913a152
Publikováno v:
IUCrJ, Vol 7, Iss 6, Pp 1199-1215 (2020)
Hirshfeld atom refinement is one of the most successful methods for the accurate determination of structural parameters for hydrogen atoms from X-ray diffraction data. This work introduces a generalization of the method [generalized atom refinement (
Externí odkaz:
https://doaj.org/article/a672515735844ee4809597285aad0cbf
Autor:
Kunal Kumar Jha, Barbara Gruza, Aleksandra Sypko, Prashant Kumar, Michał Leszek Chodkiewicz, Paulina Maria Dominiak
Publikováno v:
Journal of chemical information and modeling. 62(16)
A fast and accurate operational model of electron density is crucial in many scientific disciplines including crystallography, molecular biology, pharmaceutical, and structural chemistry. In quantum crystallography, the aspherical refinement of cryst
Autor:
Paulina Maria Dominiak, Michał Leszek Chodkiewicz, Barbara Gruza, Kunal Kumar Jha, Marta Kulik, Paulina Rybicka, Aleksandra Sypko
Publikováno v:
Acta Crystallographica Section A Foundations and Advances. 77:C386-C386
Publikováno v:
Acta Crystallographica Section A Foundations and Advances. 77:C389-C389
Publikováno v:
Acta Crystallographica Section A Foundations and Advances. 77:C159-C159