Zobrazeno 1 - 10
of 30
pro vyhledávání: '"Sylwia Pawlędzio"'
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:
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
Publikováno v:
IUCrJ, Vol 9, Iss 4, Pp 497-507 (2022)
Details of the validation of disorder modelling with Hirshfeld atom refinement (HAR) for a previously investigated organo-gold(I) compound are presented here. The impact of refining disorder on HAR results is discussed using an analysis of the differ
Externí odkaz:
https://doaj.org/article/2a87009c7db84345863cd586bc8e1639
Publikováno v:
IUCrJ, Vol 9, Iss 2, Pp 298-315 (2022)
Hirshfeld atom refinement (HAR) is one of the most effective methods for obtaining accurate structural parameters for hydrogen atoms from X-ray diffraction data. Unfortunately, it is also relatively computationally expensive, especially for larger mo
Externí odkaz:
https://doaj.org/article/5d2277607de848af98b1448263395aab
Autor:
Marcin Witkowski, Damian Trzybiński, Sylwia Pawlędzio, Krzysztof Woźniak, Wojciech Dzwolak, Agata Królikowska
Publikováno v:
Molecules, Vol 28, Iss 15, p 5902 (2023)
Cyclic dipeptides with two intramolecular peptide bonds forming a six-membered 2,5-diketopiperazine ring are gaining significant attention due to their biological and chemical properties. Small changes in the local geometry of such molecules (from ci
Externí odkaz:
https://doaj.org/article/457e0044530d4ab1811cf950e7481b8c
Autor:
Sylwia Pawlędzio, Maura Malinska, Magdalena Woińska, Jakub Wojciechowski, Lorraine Andrade Malaspina, Florian Kleemiss, Simon Grabowsky, Krzysztof Woźniak
Publikováno v:
IUCrJ, Vol 8, Iss 4, Pp 608-620 (2021)
The main goal of this study is the validation of relativistic Hirshfeld atom refinement (HAR) as implemented in Tonto for high-resolution X-ray diffraction datasets of an organo-gold(I) compound. The influence of the relativistic effects on statistic
Externí odkaz:
https://doaj.org/article/d5687c3b5260403f9aa1acd7d5f8926e
Publikováno v:
IUCrJ, Vol 5, Iss 6, Pp 841-853 (2018)
The crystal and molecular structure of the pure (S)-enantiomer of the popular analgesic and anti-inflammatory drug ketoprophen (α-ket) is reported. A detailed aspherical charge-density model based on high-resolution X-ray diffraction data has been r
Externí odkaz:
https://doaj.org/article/3ef9b6f3f75f46ccb39d9e57aaa136da
Autor:
Marcin Ziemniak, Anna Zawadzka-Kazimierczuk, Sylwia Pawlędzio, Maura Malinska, Maja Sołtyka, Damian Trzybiński, Wiktor Koźmiński, Stanisław Skora, Rafał Zieliński, Izabela Fokt, Waldemar Priebe, Krzysztof Woźniak, Beata Pająk
Publikováno v:
International Journal of Molecular Sciences, Vol 22, Iss 7, p 3720 (2021)
The results of structural studies on a series of halogen-substituted derivatives of 2-deoxy-D-glucose (2-DG) are reported. 2-DG is an inhibitor of glycolysis, a metabolic pathway crucial for cancer cell proliferation and viral replication in host cel
Externí odkaz:
https://doaj.org/article/09ad06b085f54d19b44d9672b7f46f45
Publikováno v:
The Journal of Physical Chemistry A. 127:3020-3035
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dc0f5eb2ef84aed2e86a1d852bf9e76c
https://doi.org/10.1021/acs.jpca.2c06998
https://doi.org/10.1021/acs.jpca.2c06998
Publikováno v:
IUCrJ. 9:298-315
Hirshfeld atom refinement (HAR) is one of the most effective methods for obtaining accurate structural parameters for hydrogen atoms from X-ray diffraction data. Unfortunately, it is also relatively computationally expensive, especially for larger mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9c4311b8af2ddc640047cf1bc84a754e
https://doi.org/10.1107/s2052252522000690
https://doi.org/10.1107/s2052252522000690