Works matching Determining crystal structures

Results: 185

Determining metal crystal structures using artificial intelligence.

Published in:

Tribology & Lubrication Technology, 2019, v. 75, n. 1, p. 16

By:

Canter, Neil

Publication type:

Article

Enhancing the Enantioselectivity of Novel Homogeneous Organometallic Hydrogenation CatalystsWe thank the EPSRC (UK) for a rolling grant to J.M.T. and general support to B.F.G.J., KDMH and a studentship to MDJ, and for financial assistance towards the single crystal diffractometers. We also thank Bayer AG, Leverkusen (Germany) for their support to R.R., the Marie Curie fellowship Scheme for J.R., ICI and the Newton trust for M.D.J‥ We gratefully acknowledge Dr. J. E. Davies for determining the crystal structures. Dr. S. Kitchin is acknowledged for the 19F MAS measurements and Mr. G. Burns for technical assistance.

Published in:

Angewandte Chemie, 2003, v. 115, n. 36, p. 4462, doi. 10.1002/ange.200250861

By:

Matthew D. Jones;
Robert Raja;
John Meurig Thomas;
Brian F. G. Johnson;
Dewi W. Lewis;
Jacques Rouzaud;
Kenneth D. M. Harris

Publication type:

Article

Improvement in determining the crystal structure of inorganic compounds using powder diffraction data.

Published in:

Powder Diffraction, 2008, v. 23, n. 4, p. 300, doi. 10.1154/1.3012352

By:

Reinaudi, Luis;
Leiva, Ezequiel P.M.;
Carbonio, Raúl E.

Publication type:

Article

Determining the Projected Crystal Structure from Four-dimensional Scanning Transmission Electron Microscopy via the Scattering Matrix.

Published in:

Microscopy & Microanalysis, 2023, v. 29, n. 3, p. 967, doi. 10.1093/micmic/ozad018

By:

Sadri, Alireza;
Findlay, Scott D

Publication type:

Article

Unified approach for determining tetragonal tungsten bronze crystal structures.

Published in:

Acta Crystallographica. Section A, Foundations & Advances, 2014, v. 70, n. 3, p. 283, doi. 10.1107/S2053273314003994

By:

Smirnov, M.;
Saint-Grégoire, P.

Publication type:

Article

Determining the crystal and electronic structures of the magnesium secondary battery cathode material MgCo2−xMnxO4 using first-principles calculations and a quantum beam during discharge.

Published in:

Journal of Materials Science, 2020, v. 55, n. 28, p. 13852, doi. 10.1007/s10853-020-04979-8

By:

Ishibashi, Chiaki;
Ishida, Naoya;
Kitamura, Naoto;
Idemoto, Yasushi

Publication type:

Article

Corrigendum: Determining crystal structures through crowdsourcing and coursework.

Published in:

Nature Communications, 2016, v. 7, n. 10, p. 13392, doi. 10.1038/ncomms13392

By:

Horowitz, Scott;
Koepnick, Brian;
Martin, Raoul;
Tymieniecki, Agnes;
Winburn, Amanda A.;
Cooper, Seth;
Flatten, Jeff;
Rogawski, David S.;
Koropatkin, Nicole M.;
Hailu, Tsinatkeab T.;
Jain, Neha;
Koldewey, Philipp;
Ahlstrom, Logan S.;
Chapman, Matthew R.;
Sikkema, Andrew P.;
Skiba, Meredith A.;
Maloney, Finn P.;
Beinlich, Felix R. M.;
Popović, Zoran;
Baker, David

Publication type:

Article

Determining crystal structures through crowdsourcing and coursework.

Published in:

Nature Communications, 2016, v. 7, n. 9, p. 12549, doi. 10.1038/ncomms12549

By:

Horowitz, Scott;
Koepnick, Brian;
Martin, Raoul;
Tymieniecki, Agnes;
Winburn, Amanda A.;
Cooper, Seth;
Flatten, Jeff;
Rogawski, David S.;
Koropatkin, Nicole M.;
Hailu, Tsinatkeab T.;
Jain, Neha;
Koldewey, Philipp;
Ahlstrom, Logan S.;
Chapman, Matthew R.;
Sikkema, Andrew P.;
Skiba, Meredith A.;
Maloney, Finn P.;
Beinlich, Felix R. M.;
Popović, Zoran;
Baker, David

Publication type:

Article

Determining the most relevant crystal structure to virtually identify type 1 inhibitors of c-Met: Part A.

Published in:

Indian Journal of Chemistry (0019-5103), 2024, v. 63, n. 6, p. 613, doi. 10.56042/ijc.v63i6.9771

By:

Begwani, Khushboo;
Joshi, Urmila

Publication type:

Article

Enhancing the Enantioselectivity of Novel Homogeneous Organometallic Hydrogenation CatalystsWe thank the EPSRC (UK) for a rolling grant to J.M.T. and general support to B.F.G.J., KDMH and a studentship to MDJ, and for financial assistance towards the single crystal diffractometers. We also thank Bayer AG, Leverkusen (Germany) for their support to R.R., the Marie Curie fellowship Scheme for J.R., ICI and the Newton trust for M.D.J‥ We gratefully acknowledge Dr. J. E. Davies for determining the crystal structures. Dr. S. Kitchin is acknowledged for the 19F MAS measurements and Mr. G. Burns for technical assistance.

Published in:

Angewandte Chemie International Edition, 2003, v. 42, n. 36, p. 4326, doi. 10.1002/anie.200250861

By:

Matthew D. Jones;
Robert Raja;
John Meurig Thomas;
Brian F. G. Johnson;
Dewi W. Lewis;
Jacques Rouzaud;
Kenneth D. M. Harris

Publication type:

Article

Multipopulation Genetic Algorithm for Determining Crystal Structures Using Powder Diffraction Data.

Published in:

Journal of Surface Investigation: X-Ray, Synchrotron & Neutron Techniques, 2018, v. 12, n. 1, p. 128, doi. 10.1134/S1027451018010342

By:

Zaloga, A. N.;
Yakimov, I. S.;
Dubinin, P. S.

Publication type:

Article

Application of Numerical Methods of Determining the Crystal Structure Parameters Based on a Single Diffraction Line Profile.

Published in:

Russian Physics Journal, 2005, v. 48, n. 4, p. 412, doi. 10.1007/s11182-005-0141-y

By:

Korchevskii, V. V.

Publication type:

Article

Determining complex crystal structures from high pressure single-crystal diffraction data collected on synchrotron sources.

Published in:

High Pressure Research, 2013, v. 33, n. 3, p. 485, doi. 10.1080/08957959.2013.831087

By:

McMahon, M. I.;
Loa, I.;
Stinton, G. W.;
Lundegaard, L. F.

Publication type:

Article

Exploration and development of molecule-based printed electronics materials: an integrated approach using experimental, computational, and data sciences.

Published in:

Science & Technology of Advanced Materials, 2024, v. 25, n. 1, p. 1, doi. 10.1080/14686996.2024.2418282

By:

Hasegawa, Tatsuo;
Inoue, Satoru;
Tsuzuki, Seiji;
Horiuchi, Sachio;
Matsui, Hiroyuki;
Okada, Tomoharu;
Kumai, Reiji;
Yonekura, Koji;
Maki-Yonekura, Saori

Publication type:

Article

Bispecific Thio‐Linked Disaccharides as Inhibitors of Pseudomonas Aeruginosa Lectins LecA (PA‐IL) and LecB (PA‐IIL): Dual‐Targeting Strategy.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 5, p. 1, doi. 10.1002/chem.202403546

By:

Faltinek, Lukáš;
Melicher, Filip;
Kelemen, Viktor;
Mező, Erika;
Borbás, Anikó;
Wimmerová, Michaela

Publication type:

Article

Insight into the Structural Ambiguity of Actinide(IV) Oxalate Sheet Structures: A Case for Alternate Coordination Geometries.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 47, p. 1, doi. 10.1002/chem.202302206

By:

Sockwell, A. Kirstin;
Sweet, Teagan F. M.;
Barth, Brodie;
Isbill, Sara B.;
DiBlasi, Nicole A.;
Szymanowski, Jennifer E. S.;
Sigmon, Ginger E.;
Oliver, Allen G.;
Miskowiec, Andrew J.;
Burns, Peter C.;
Hixon, Amy E.

Publication type:

Article

Fast microwave-assisted solvothermal synthesis of Mn2O3 nanoparticles decorated on nitrogen-doped reduced graphene nanosheets for lithium-ion batteries.

Published in:

Journal of Materials Science: Materials in Electronics, 2023, v. 34, n. 9, p. 1, doi. 10.1007/s10854-023-10245-9

By:

Kanimozhi, G.;
Chandran, Bharath;
Satyanarayana, N.

Publication type:

Article

Structure evolution and piezoelectric properties of K0.40Na0.60Nb0.95Sb0.05O3–Bi0.5K0.5HfO3–SrZrO3 ternary lead-free ceramics with R–O–T phase boundary.

Published in:

Journal of Materials Science: Materials in Electronics, 2021, v. 32, n. 7, p. 9032, doi. 10.1007/s10854-021-05573-7

By:

Liu, Yunyi;
Pan, Yongqi;
Bai, Xudong;
Wang, Jinchuan;
He, Caiwang;
Xu, Zunping;
Chen, Yi

Publication type:

Article

Crystallographic analysis of the catalytic mechanism of haloalkane dehalogenase.

Published in:

Nature, 1993, v. 363, n. 6431, p. 693, doi. 10.1038/363693a0

By:

Verschueren, Koen H. G.;
Seljee, Frank

Publication type:

Article

Determination of complex structures by combined neutron and synchrotron X-ray powder diffraction.

Published in:

Nature, 1992, v. 359, n. 6395, p. 519, doi. 10.1038/359519a0

By:

Morris, Russell E.;
Harrison, William T.A.

Publication type:

Article

Evaluation of residual stress, surface hardness, roughness, and wear resistance of AZ31 in SMAT process using Taguchi analysis.

Published in:

Metallic Materials / Kovové Materiály, 2024, v. 62, n. 4, p. 197, doi. 10.31577/km.2024.4.197

By:

Kazemi, Ali;
Heidari, Ali;
Amini, Kamran;
Aghadavoudi, Farshid;
Loh-Mousavi, Mohsen

Publication type:

Article

Crystal structure and tautomeric state of Pigment Red 48:2 from X-ray powder diffraction and solid-state NMR.

Published in:

Zeitschrift für Kristallographie. Crystalline Materials, 2024, v. 239, n. 7/8, p. 283, doi. 10.1515/zkri-2023-0042

By:

Bravetti, Federica;
Hühn, Robert;
Bordignon, Simone;
Reibeling, Sylvia;
Schmidt, Martin U.

Publication type:

Article

Crystal structure of [1,2,4]triazolo[4,3-b]pyridazine derivatives as BRD4 bromodomain inhibitors and structure–activity relationship study.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-37527-w

By:

Kim, Jung-Hoon;
Pandit, Navin;
Yoo, Miyoun;
Park, Tae Hyun;
Choi, Ji U;
Park, Chi Hoon;
Jung, Kwan-Young;
Lee, Byung Il

Publication type:

Article

An iterative process produces oxamniquine derivatives that kill the major species of schistosomes infecting humans.

Published in:

PLoS Neglected Tropical Diseases, 2020, v. 15, n. 8, p. 1, doi. 10.1371/journal.pntd.0008517

By:

Guzman, Meghan A.;
Rugel, Anastasia R.;
Tarpley, Reid S.;
Alwan, Sevan N.;
Chevalier, Frédéric D.;
Kovalskyy, Dmytro P.;
Cao, Xiaohang;
Holloway, Stephen P.;
Anderson, Timothy J. C.;
Taylor, Alexander B.;
McHardy, Stanton F.;
LoVerde, Philip T.

Publication type:

Article

Structural insight into the substrate- and dioxygen-binding manner in the catalytic cycle of Rieske nonheme iron oxygenase system, carbazole 1,9a-dioxygenase.

Published in:

BMC Structural Biology, 2012, v. 12, n. 1, p. 15, doi. 10.1186/1472-6807-12-15

By:

Yuji Ashikawa;
Zui Fujimoto;
Yusuke Usami;
Kengo Inoue;
Haruko Noguchi;
Hisakazu Yamane;
Hideaki Nojiri

Publication type:

Article

Mechanism of Borrelia immune evasion by FhbA-related proteins.

Published in:

PLoS Pathogens, 2022, v. 18, n. 3, p. 1, doi. 10.1371/journal.ppat.1010338

By:

Kogan, Konstantin;
Haapasalo, Karita;
Kotila, Tommi;
Moore, Robin;
Lappalainen, Pekka;
Goldman, Adrian;
Meri, Taru

Publication type:

Article

Mode of VAMP substrate recognition and inhibition of Clostridium botulinum neurotoxin F.

Published in:

Nature Structural & Molecular Biology, 2009, v. 16, n. 7, p. 789, doi. 10.1038/nsmb.1626

By:

Agarwal, Rakhi;
Schmidt, James J.;
Stafford, Robert G.;
Swaminathan, Subramanyam

Publication type:

Article

Structural basis of Rab5-Rabaptin5 interaction in endocytosis.

Published in:

Nature Structural & Molecular Biology, 2004, v. 11, n. 10, p. 975, doi. 10.1038/nsmb832

By:

Guangyu Zhu;
Peng Zhai;
Jian Liu;
Terzyan, Simon;
Guangpu Li;
Zhang, Xuejun C

Publication type:

Article

The ternary complex of antithrombin-anhydrothrombin-heparin reveals the basis of inhibitor specificity.

Published in:

Nature Structural & Molecular Biology, 2004, v. 11, n. 9, p. 863, doi. 10.1038/nsmb810

By:

Dementiev, Alexey;
Petitou, Maurice;
Herbert, Jean-Marc;
Gettins, Peter G. W.

Publication type:

Article

Mathematical Geometry and Groups for Low-Symmetry Metal Complex Systems.

Published in:

Molecules, 2023, v. 28, n. 11, p. 4509, doi. 10.3390/molecules28114509

By:

Akitsu, Takashiro

Publication type:

Article

The Lokhin–Sedov table revisited: Tensor form of anisotropic elastic moduli for all symmetry groups.

Published in:

Mathematics & Mechanics of Solids, 2023, v. 28, n. 7, p. 1671, doi. 10.1177/10812865221105633

By:

Islam, Md-Tofiqul;
Berdichevsky, Victor L

Publication type:

Article

One possibility of determining the atomic structure of nanosized particles using diffuse-scattering data.

Published in:

JETP Letters, 2006, v. 84, n. 2, p. 73, doi. 10.1134/S0021364006140062

By:

Simonov, V. I.;
Burova, E. M.;
Shchedrin, B. M.

Publication type:

Article

A plant-like mechanism coupling m6A reading to polyadenylation safeguards transcriptome integrity and developmental gene partitioning in Toxoplasma.

Published in:

eLife, 2021, p. 1, doi. 10.7554/eLife.68312

By:

Farhat, Dayana C.;
Bowler, Matthew W.;
Communie, Guillaume;
Pontier, Dominique;
Belmudes, Lucid;
Mas, Caroline;
Corrao, Charlotte;
Couté, Yohann;
Bougdour, Alexandre;
Lagrange, Thierry;
Hakimi, Mohamed-Ali;
Swale, Christopher

Publication type:

Article

Molecular architecture of the multifunctional collagen lysyl hydroxylase and glycosyltransferase LH3.

Published in:

Nature Communications, 2018, v. 9, n. 1, p. 1, doi. 10.1038/s41467-018-05631-5

By:

Scietti, Luigi;
Chiapparino, Antonella;
De Giorgi, Francesca;
Fumagalli, Marco;
Khoriauli, Lela;
Nergadze, Solomon;
Basu, Shibom;
Olieric, Vincent;
Cucca, Lucia;
Banushi, Blerida;
Profumo, Antonella;
Giulotto, Elena;
Gissen, Paul;
Forneris, Federico

Publication type:

Article

Mineral identification by elemental composition: a new tool within PDF-4 databases.

Published in:

Powder Diffraction, 2018, v. 33, n. 2, p. 156, doi. 10.1017/S0885715618000404

By:

Fawcett, T. G.;
Blanton, J. R.;
Kabekkodu, S. N.;
Blanton, T. N.

Publication type:

Article

Structure Re-determination of LASSBio-294 – a cardioactive compound of the N-acylhydrazone class – using X-ray powder diffraction data.

Published in:

Powder Diffraction, 2013, v. 28, n. S2, p. S491, doi. 10.1017/S0885715613000808

By:

Costa, Fanny N.;
Ferreira, Fabio Furlan;
da Silva, Tiago F.;
Barreiro, Eliezer J.;
Lima, Lídia M.;
Braz, Delson;
Barroso, Regina C.

Publication type:

Article

Mechanism of anchoring of OmpA protein to the cell wall peptidoglycan of the gram-negative bacterial outer membrane.

Published in:

FASEB Journal, 2012, v. 26, n. 1, p. 219, doi. 10.1096/fj.11-188425

By:

Jeong Soon Park;
Woo Cheol Lee;
Kwon Joo Yeo;
Kyoung-Seok Ryu;
Kumarasiri, Malika;
Hesek, Dusan;
Mijoon Lee;
Mobashery, Shahriar;
Jung Hyun Song;
Seung Il Kim;
Je Chul Lee;
Chaejoon Cheong;
Young Ho Jeon;
Hye-Yeon Kim

Publication type:

Article

Noncentrosymmetric Mixed-Valence Copper(I, II) Chloride Framework: β-[Cu(II)(en)2]2Cu(I)7Cl11.

Published in:

Bulletin of the Korean Chemical Society, 2015, v. 36, n. 12, p. 2948, doi. 10.1002/bkcs.10588

By:

Jaeun Kang;
Yumi Lee;
Seung-Joo Kim;
Hoseop Yun;
Junghwan Do

Publication type:

Article

Spontaneous Enantiomeric Resolution of 1,3-Diols from the Naphtylidene Derivative of 2,4-Pentanedione.

Published in:

Molbank, 2022, v. 2022, n. 4, p. M1457, doi. 10.3390/M1457

By:

Alvarez-Ricardo, Yair;
Sánchez-López, Dylan;
Meza-Morales, William;
Obregón-Mendoza, Marco A.;
Arenaza-Corona, Antonino;
Germán-Acacio, Juan M.;
Toscano, Rubén A.;
Zermeño-Ortega, Miriam R.;
Morales-Morales, David;
Enríquez, Raúl G.

Publication type:

Article

The structural basis for membrane binding and pore formation by lymphocyte perforin.

Published in:

Nature, 2010, v. 468, n. 7322, p. 447, doi. 10.1038/nature09518

By:

Law, Ruby H. P.;
Lukoyanova, Natalya;
Voskoboinik, Ilia;
Caradoc-Davies, Tom T.;
Baran, Katherine;
Dunstone, Michelle A.;
D'Angelo, Michael E.;
Orlova, Elena V.;
Coulibaly, Fasséli;
Verschoor, Sandra;
Browne, Kylie A.;
Ciccone, Annette;
Kuiper, Michael J.;
Bird, Phillip I.;
Trapani, Joseph A.;
Saibil, Helen R.;
Whisstock, James C.

Publication type:

Article

Structural biology: A channel with a twist.

Published in:

Nature, 2009, v. 461, n. 7260, p. 47, doi. 10.1038/461047a

By:

Vásquez, Valeria;
Perozo, Eduardo

Publication type:

Article

Journal club.

Published in:

Nature, 2008, v. 455, n. 7216, p. 1011, doi. 10.1038/4551011e

By:

McCusker, Lynne B.

Publication type:

Article

LOCALIZATION OF B3+ CATIONS IN THE LiNbO3 CRYSTAL STRUCTURE AND ITS EFFECT ON THE CRYSTAL PROPERTIES.

Published in:

Journal of Structural Chemistry, 2021, v. 62, n. 2, p. 221, doi. 10.1134/S0022476621020050

By:

Sidorov, N. V.;
Titov, R. A.;
Voskresenskiy, V. M.;
Palatnikov, M. N.

Publication type:

Article

Crystal structures reveal nucleotide-induced conformational changes in G motifs and distal regions in human guanylate-binding protein 2.

Published in:

Communications Biology, 2025, v. 8, n. 1, p. 1, doi. 10.1038/s42003-025-07727-3

By:

Roy, Sayantan;
Wang, Bing;
Roy, Krittika;
Tian, Yuan;
Bhattacharya, Madhurima;
Williams, Sarah;
Yin, Qian

Publication type:

Article

Structure Watch.

Published in:: Nature Reviews Molecular Cell Biology, 2002, v. 3, n. 12, p. 891, doi. 10.1038/nrm990
Publication type:: Article

Asymmetrical Single Crystals Containing Tilted Ruddlesden–Popper Phases for Efficient Perovskite Solar Cells.

Published in:

Solar RRL, 2022, v. 6, n. 9, p. 1, doi. 10.1002/solr.202200562

By:

Tsai, Hao-Yeu;
Yang, Yung-Fang;
Jiang, Hong-Sheng;
Chen, Fang-Chung

Publication type:

Article

Visualizing Noncovalent Interactions and Property Prediction of Submicron‐Sized Charge‐Transfer Crystals from ab‐initio Determined Structures.

Published in:

Small Methods, 2024, v. 8, n. 7, p. 1, doi. 10.1002/smtd.202301229

By:

Lv, Zhong‐Peng;
Srivastava, Divya;
Conley, Kevin;
Ruoko, Tero‐Petri;
Xu, Hongyi;
Lightowler, Molly;
Hong, Xiaodan;
Cui, Xiaoqi;
Huang, Zhehao;
Yang, Taimin;
Wang, Hai‐Ying;
Karttunen, Antti J.;
Bergström, Lennart

Publication type:

Article

Coordination complex of dipicolinato cobalt(III) complex cation and anion.

Published in:

Journal of Coordination Chemistry, 2011, v. 64, n. 4, p. 583, doi. 10.1080/00958972.2010.551658

By:

Das, Babulal;
Ghosh, Kaushik;
Baruah, Jubaraj B.

Publication type:

Article

X-ray Diffraction Analysis of the Structure In0.53Ga0.47As Films Grown on (100) and (111)A GaAs Substrates with a Metamorphic Buffer.

Published in:

Crystallography Reports, 2022, v. 67, n. 3, p. 317, doi. 10.1134/S1063774522030075

By:

Folomeshkin, M. S.;
Volkovsky, Yu. A.;
Prosekov, P. A.;
Galiev, G. B.;
Klimov, E. A.;
Klochkov, A. N.;
Pushkarev, S. S.;
Seregin, A. Yu.;
Pisarevsky, Yu. V.;
Blagov, A. E.;
Kovalchuk, M. V.

Publication type:

Article

Small-angle x-ray scattering study of polymer structure: Carbosilane dendrimers in hexane solution.

Published in:

Crystallography Reports, 2016, v. 61, n. 5, p. 815, doi. 10.1134/S1063774516050199

By:

Shtykova, E.;
Feigin, L.;
Volkov, V.;
Malakhova, Yu.;
Streltsov, D.;
Buzin, A.;
Chvalun, S.;
Katarzhanova, E.;
Ignatieva, G.;
Muzafarov, A.

Publication type:

Article