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PMC Full-Text Search Results

Items: 1 to 20 of 189

1.
Bond topology of chain, ribbon and tube silicates. Part II. Geometrical analysis of infinite 1D arrangements of (TO4)n− tetrahedra
Maxwell Christopher Day, Frank Christopher Hawthorne, Ali Rostami
Acta Crystallogr A Found Adv. 2024 May 1; 80(Pt 3): 258–281. Published online 2024 Apr 29. doi: 10.1107/S2053273324002432
PMCID:
PMC11067949
ArticlePDF–9.7M
2.
N-representable one-electron reduced density matrix reconstruction with frozen core electrons
Sizhuo Yu, Jean-Michel Gillet
Acta Crystallogr A Found Adv. 2024 May 1; 80(Pt 3): 249–257. Published online 2024 Mar 21. doi: 10.1107/S2053273324001645
PMCID:
PMC11067946
ArticlePDF–2.4M
3.
Modelling dynamical 3D electron diffraction intensities. I. A scattering cluster algorithm
Budhika Mendis
Acta Crystallogr A Found Adv. 2024 Mar 1; 80(Pt 2): 167–177. Published online 2024 Jan 25. doi: 10.1107/S2053273323010689
PMCID:
PMC10913674
ArticlePDF–2.9M
4.
ClusterFinder: a fast tool to find cluster structures from pair distribution function data
Andy S. Anker, Ulrik Friis-Jensen, Frederik L. Johansen, Simon J. L Billinge, Kirsten M. Ø. Jensen
Acta Crystallogr A Found Adv. 2024 Mar 1; 80(Pt 2): 213–220. Published online 2024 Feb 29. doi: 10.1107/S2053273324001116
PMCID:
PMC10913672
ArticlePDF–2.3M
5.
Universal parameters of bulk-solvent masks
Alexandre Urzhumtsev, Paul Adams, Pavel Afonine
Acta Crystallogr A Found Adv. 2024 Mar 1; 80(Pt 2): 194–201. Published online 2024 Feb 9. doi: 10.1107/S2053273324000299
PMCID:
PMC10913670
ArticlePDF–2.4M
6.
Deep learning applications in protein crystallography
Senik Matinyan, Pavel Filipcik, Jan Pieter Abrahams
Acta Crystallogr A Found Adv. 2024 Jan 1; 80(Pt 1): 1–17. Published online 2024 Jan 1. doi: 10.1107/S2053273323009300
PMCID:
PMC10833361
ArticlePDF–1013K
7.
Permissible domain walls in monoclinic MAB ferroelectric phases
Ido Biran, Semën Gorfman
Acta Crystallogr A Found Adv. 2024 Jan 1; 80(Pt 1): 112–128. Published online 2024 Jan 1. doi: 10.1107/S205327332300921X
PMCID:
PMC10833359
ArticlePDF–894K
8.
Molecular replacement for small-molecule crystal structure determination from X-ray and electron diffraction data with reduced resolution
Tatiana E. Gorelik, Peer Lukat, Christian Kleeberg, Wulf Blankenfeldt, Rolf Mueller
Acta Crystallogr A Found Adv. 2023 Nov 1; 79(Pt 6): 504–514. Published online 2023 Oct 19. doi: 10.1107/S2053273323008458
PMCID:
PMC10626656
ArticlePDF–949K
9.
An efficient system matrix factorization method for scanning diffraction based strain tensor tomography
Axel Henningsson, Stephen A. Hall
Acta Crystallogr A Found Adv. 2023 Nov 1; 79(Pt 6): 542–549. Published online 2023 Sep 29. doi: 10.1107/S2053273323008136
PMCID:
PMC10626655
ArticlePDF–579K
10.
TERSE/PROLIX (TRPX) – a new algorithm for fast and lossless compression and decompression of diffraction and cryo-EM data
Senik Matinyan, Jan Pieter Abrahams
Acta Crystallogr A Found Adv. 2023 Nov 1; 79(Pt 6): 536–541. Published online 2023 Sep 25. doi: 10.1107/S205327332300760X
PMCID:
PMC10626653
ArticlePDF–379K
11.
Chiral spiral cyclic twins. II. A two-parameter family of cyclic twins composed of discrete circle involute spirals
Wolfgang Hornfeck
Acta Crystallogr A Found Adv. 2023 Nov 1; 79(Pt 6): 570–586. Published online 2023 Oct 31. doi: 10.1107/S2053273323008276
PMCID:
PMC10626652
ArticlePDF–3.4M
12.
Site-occupancy factors in the Debye scattering equation. A theoretical discussion on significance and correctness
Fabio Ferri, Maria Chiara Bossuto, Pietro Anzini, Antonio Cervellino, Antonietta Guagliardi, Federica Bertolotti, Norberto Masciocchi
Acta Crystallogr A Found Adv. 2023 Nov 1; 79(Pt 6): 587–596. Published online 2023 Nov 2. doi: 10.1107/S2053273323008446
PMCID:
PMC10626651
ArticlePDF–888K
13.
Approximating lattice similarity
Lawrence C. Andrews, Herbert J. Bernstein, Nicholas K. Sauter
Acta Crystallogr A Found Adv. 2023 Sep 1; 79(Pt 5): 480–484. Published online 2023 Jul 24. doi: 10.1107/S2053273323003200
PMCID:
PMC10483589
ArticlePDF–292K
14.
Crystallography of homophase twisted bilayers: coincidence, union lattices and space groups
Denis Gratias, Marianne Quiquandon
Acta Crystallogr A Found Adv. 2023 Jul 1; 79(Pt 4): 301–317. Published online 2023 Jun 2. doi: 10.1107/S2053273323003662
PMCID:
PMC10317138
ArticlePDF–3.2M
15.
Fourier-synthesis approach for static charge-density reconstruction from theoretical structure factors of CaB6
Carina Bergner, Yuri Grin, Frank Richard Wagner
Acta Crystallogr A Found Adv. 2023 May 1; 79(Pt 3): 246–272. Published online 2023 May 5. doi: 10.1107/S2053273323002644
PMCID:
PMC10178004
ArticlePDF–5.0M
16.
Dynamic tilting in perovskites
Christopher M. Handley, Robyn E. Ward, Colin L. Freeman, Ian M. Reaney, Derek C. Sinclair, John H. Harding
Acta Crystallogr A Found Adv. 2023 Mar 1; 79(Pt 2): 163–170. Published online 2023 Jan 23. doi: 10.1107/S2053273322011949
PMCID:
PMC9979940
ArticlePDF–659K
17.
Electron density and thermal motion of diamond at elevated temperatures
Jonas Beyer, Thomas Bjørn Egede Grønbech, Jiawei Zhang, Kenichi Kato, Bo Brummerstedt Iversen
Acta Crystallogr A Found Adv. 2023 Jan 1; 79(Pt 1): 41–50. Published online 2023 Jan 1. doi: 10.1107/S2053273322010154
PMCID:
PMC9813686
ArticlePDF–1.0M
18.
Geographic style maps for two-dimensional lattices
Matthew Bright, Andrew I. Cooper, Vitaliy Kurlin
Acta Crystallogr A Found Adv. 2023 Jan 1; 79(Pt 1): 1–13. Published online 2023 Jan 1. doi: 10.1107/S2053273322010075
PMCID:
PMC9813684
ArticlePDF–2.2M
19.
Simulating dark-field X-ray microscopy images with wavefront propagation techniques
Mads Carlsen, Carsten Detlefs, Can Yildirim, Trygve Ræder, Hugh Simons
Acta Crystallogr A Found Adv. 2022 Nov 1; 78(Pt 6): 482–490. Published online 2022 Oct 10. doi: 10.1107/S205327332200866X
PMCID:
PMC9624181
ArticlePDF–1002K
20.
Towards a machine-readable literature: finding relevant papers based on an uploaded powder diffraction pattern
Berrak Özer, Martin A. Karlsen, Zachary Thatcher, Ling Lan, Brian McMahon, Peter R. Strickland, Simon P. Westrip, Koh S. Sang, David G. Billing, Dorthe B. Ravnsbæk, Simon J. L. Billinge
Acta Crystallogr A Found Adv. 2022 Sep 1; 78(Pt 5): 386–394. Published online 2022 Aug 19. doi: 10.1107/S2053273322007483
PMCID:
PMC9434602
ArticlePDF–859K

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