Zobrazeno 1 - 10
of 573
pro vyhledávání: '"Atomic coordinates"'
Akademický článek
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Autor:
Cristian Neanu, Sorin Avram
Publikováno v:
Journal of the Serbian Chemical Society. 87:321-330
This study aims to provide a first large-scale comparison between the various diffraction-component precision index (DPI) equations, assess the applicability of the parameter, and make recommendations on DPI computation. The DPI estimates the average
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f35c14088f69679b1cb3f34640e9aba5
https://doi.org/10.2298/jsc200518076a
https://doi.org/10.2298/jsc200518076a
Files with the atomic coordinates (pdb-format) of the structures optimized in QM/MM calculations for the project "QM/MM modeling of flavin functionalization in the RutA monooxygenase"
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::03e56e62617277f24dbbe347bc1135c0
Autor:
Hangjia Shen, Nianxiang Qiu, Liu Yang, Xuyun Guo, Kun Zhang, Tiju Thomas, Shiyu Du, Qifu Zheng, J. Paul Attfield, Ye Zhu, Minghui Yang
Publikováno v:
Shen, H, Qiu, N, Yang, L, Guo, X, Zhang, K, Thomas, T, Du, S, Zheng, Q, Attfield, J P, Zhu, Y & Yang, M 2022, ' Boosting Oxygen Reduction for High-Efficiency H 2 O 2 Electrosynthesis on Oxygen-Coordinated Co-N-C Catalysts ', Small, vol. 18, no. 17, 2200730 . https://doi.org/10.1002/smll.202200730
Atomically dispersed Co-N-C is a promising material for H2O2 selective electrosynthesis via a two-electron oxygen reduction reaction. However, the performance of typical Co-N-C materials with routine Co-N4 active center is insufficient and needs to b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9719099a2b26d27e738d26d37bbcc18b
https://hdl.handle.net/20.500.11820/b46cc3d1-d298-4c8a-bd3b-b9bd0db83008
https://hdl.handle.net/20.500.11820/b46cc3d1-d298-4c8a-bd3b-b9bd0db83008
Akademický článek
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K zobrazení výsledku je třeba se přihlásit.
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Publikováno v:
MRS Bulletin. 45:290-297
Atomic electron tomography (AET) has become a powerful tool for atomic-scale structural characterization in three and four dimensions. It provides the ability to correlate structures and properties of materials at the single-atom level. With recent a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9386999fdfa581893d7505f5846fdf78
https://doi.org/10.1557/mrs.2020.88
https://doi.org/10.1557/mrs.2020.88
Autor:
Eric C. Hosten, Richard Betz
Publikováno v:
Zeitschrift für Kristallographie-New Crystal Structures, Vol 236, Iss 2, Pp 349-351 (2021)
C21H18O2, triclinic, P 1 ‾ $‾{1}$ (no. 2), a = 9.8213(6) Å, b = 9.9212(6) Å, c = 10.0400(6) Å, α = 65.510(2)°, β = 63.539(2)°, γ = 84.842(2)°, V = 791.59(8) Å3, Z = 2, R gt (F) = 0.0463, wR ref (F 2) = 0.1101, T = 200 K.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e273acd2cd752f6b20edba3418c2a70d
https://doaj.org/article/26d5bf3290394ae094bc712f5d23ab5f
https://doaj.org/article/26d5bf3290394ae094bc712f5d23ab5f
Publikováno v:
The journal of physical chemistry letters. 12(36)
A fast quantum-mechanical approach, density-functional tight-binding combined with the fragment molecular orbital method and periodic boundary conditions, is used to optimize atomic coordinates and cell parameters for a set of protein crystals: 1ETL,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::37de8dac791b5285c5f9b9793c8d2fc2
https://pubmed.ncbi.nlm.nih.gov/34478310
https://pubmed.ncbi.nlm.nih.gov/34478310
Autor:
Erin Skeens, Wai Shing Tang, Lorin Crawford, B. Feng, T. Sudijono, Kevin K. Yang, G. M. da Silva, Sayan Mukherjee, Henry Kirveslahti, Brenda M. Rubenstein
Identifying structural differences among proteins can be a non-trivial task. When contrasting ensembles of protein structures obtained from molecular dynamics simulations, biologically-relevant features can be easily overshadowed by spurious fluctuat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::958e21d41c7cd13b4cce70c46cb9cf4e
https://doi.org/10.1101/2021.07.28.454240
https://doi.org/10.1101/2021.07.28.454240
Autor:
Jihan Zhou, Peter Ercius, Hao Zeng, Jianwei Miao, Yao Yang, Colin Ophus, Fan Sun, Andreas K. Schmid, Yongsoo Yang
Publikováno v:
Microscopy and Microanalysis. 26:1794-1796
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6e3117173c57d7dce482755f7ed287f8
https://doi.org/10.1017/s1431927620019364
https://doi.org/10.1017/s1431927620019364