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المؤلفون: Malte Fugel, Dylan Jayatilaka, Emanuel Hupf, Jacob Overgaard, Venkatesha R. Hathwar, Piero Macchi, Michael J. Turner, Judith A. K. Howard, Oleg V. Dolomanov, Horst Puschmann, Bo B. Iversen, Hans-Beat Bürgi, Simon Grabowsky

المصدر: IUCrJ, Vol 5, Iss 1, Pp 32-44 (2018)

مصطلحات موضوعية: Hirshfeld atom refinement, multipole modelling, anisotropic displacement parameters, hydrogen-atom properties, crystallographic software, Crystallography, QD901-999

وصف الملف: electronic resource

Relation: http://scripts.iucr.org/cgi-bin/paper?S2052252517015548; https://doaj.org/toc/2052-2525

URL الوصول: https://doaj.org/article/77e1641b77cf4f088563d6d91dce4902

المؤلفون: Bubnova, R. S.^Aff1, Firsova, V. A., Volkov, S. N., Filatov, S. K.

المصدر: Glass Physics and Chemistry. 44(1):33-40

المؤلفون: Fernando Bardella, Rafael Castilho de Moraes, Thanos Saringelos, Alexandros Karatzaferis, Andre Montes Rodrigues, Andre Gomes da Silva, Ricardo Mendes Leal Neto

المصدر: Multimodal Technologies and Interaction, Vol 2, Iss 3, p 56 (2018)

مصطلحات موضوعية: educational platforms, computer graphics, interactive web applications, service-oriented architecture (SOA), distributed systems, crystallographic software, Technology, Science

وصف الملف: electronic resource

Relation: http://www.mdpi.com/2414-4088/2/3/56; https://doaj.org/toc/2414-4088

URL الوصول: https://doaj.org/article/b377b65f5f5b44db993b1ad4124458fd

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المؤلفون: Laura Midgley, Lorraine A. Malaspina, Dieter Lentz, Fraser White, Alessandro Genoni, Horst Puschmann, Norbert Peyerimhoff, Michael Bodensteiner, Florian Kleemiss, Simon Steinhauer, John L. Spencer, Dylan Jayatilaka, Luc J. Bourhis, Simon Grabowsky, Oleg V. Dolomanov, Bernhard Grundkötter-Stock

المساهمون: Universität Bern [Bern], Duke University [Durham], Universität Regensburg (UR), Department of Mathematical Sciences (Durham University), Durham University, Bruker France, Laboratoire de Physique et Chimie Théoriques (LPCT), Institut de Chimie du CNRS (INC)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), The University of Western Australia (UWA), Victoria University of Wellington, Institut für Chemie und Biochemie, Anorganische Chemie, Freie Universität Berlin

المصدر: Kleemiss, Florian; Dolomanov, Oleg V.; Bodensteiner, Michael; Peyerimhoff, Norbert; Midgley, Laura; Bourhis, Luc J.; Genoni, Alessandro; Malaspina, Lorraine A.; Jayatilaka, Dylan; Spencer, John L.; White, Fraser; Grundkötter-Stock, Bernhard; Steinhauer, Simon; Lentz, Dieter; Puschmann, Horst; Grabowsky, Simon (2021). Accurate crystal structures and chemical properties from NoSpherA2. Chemical Science, 12(5), pp. 1675-1692. The Royal Society of Chemistry 10.1039/d0sc05526c <http://dx.doi.org/10.1039/d0sc05526c>
Chemical Science
Chemical Science, The Royal Society of Chemistry, 2021, ⟨10.1039/D0SC05526C⟩
Chemical science, 2021, Vol.12, pp.1675-1692 [Peer Reviewed Journal]

مصطلحات موضوعية: Diffraction, chemical structure models, crystallographic software, Structure (category theory), accurate crystal structures, Crystal structure, 010402 general chemistry, 01 natural sciences, Interpretation (model theory), Computational science, Software, 540 Chemistry, [CHIM.CRIS]Chemical Sciences/Cristallography, Desktop computing, Model refinement, 010405 organic chemistry, Chemistry, business.industry, General Chemistry, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Key (cryptography), 570 Life sciences, biology, 500 Naturwissenschaften und Mathematik::540 Chemie::540 Chemie und zugeordnete Wissenschaften, business

وصف الملف: application/pdf; application/octet-stream

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f130956a6f2ae56e8c0ea2c536154ae3
https://boris.unibe.ch/150764/1/079_Kleemiss2020_ChemSci.pdf

المؤلفون: Rosanna Rizzi, Corrado Cuocci, Anna Moliterni, Aurelia Falcicchio, Nicola Corriero, Angela Altomare

المصدر: Journal of applied crystallography 50 (2017): 1812–1820. doi:10.1107/S1600576717015400
info:cnr-pdr/source/autori:Angela Altomare, Corrado Cuocci, Anna Moliterni, Rosanna Rizzi, Nicola Corriero, Aurelia Falcicchio/titolo:Shift_and_Fix procedure in EXPO: Advances for solving ab-initio crystal structure by powder diffraction data/doi:10.1107%2FS1600576717015400/rivista:Journal of applied crystallography/anno:2017/pagina_da:1812/pagina_a:1820/intervallo_pagine:1812–1820/volume:50

مصطلحات موضوعية: crystallographic software, Materials science, Computer program, Ab initio, crystal structure solution, 010402 general chemistry, 010403 inorganic & nuclear chemistry, 01 natural sciences, Phaser, General Biochemistry, Genetics and Molecular Biology, 0104 chemical sciences, Set (abstract data type), Crystallography, symbols.namesake, Fourier transform, Direct methods, symbols, Figure of merit, Algorithm, powder crystallography, Powder diffraction, EXPO software

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ac8dc4c590d7f0670aa838d6c6579dad
https://doi.org/10.1107/s1600576717015400

المؤلفون: Alexandros Karatzaferis, Ricardo Mendes Leal Neto, Andre Montes Rodrigues, Andre Gomes da Silva, Fernando Bardella, Thanos Saringelos, Rafael Castilho de Moraes

المصدر: Multimodal Technologies and Interaction, Vol 2, Iss 3, p 56 (2018)
Multimodal Technologies and Interaction
Volume 2
Issue 3

مصطلحات موضوعية: crystallographic software, Computer Networks and Communications, Computer science, computer.internet_protocol, Neuroscience (miscellaneous), lcsh:Technology, World Wide Web, Software, ComputingMilieux_COMPUTERSANDEDUCATION, Web application, Software requirements, Architecture, lcsh:Science, Democratization of knowledge, Software visualization, distributed systems, HTML5, business.industry, lcsh:T, Service-oriented architecture, Computer Science Applications, Human-Computer Interaction, interactive web applications, computer graphics, educational platforms, lcsh:Q, business, computer, service-oriented architecture (SOA)

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::10b94c7d82c1da5d1531c601f5a6a626
http://www.mdpi.com/2414-4088/2/3/56

المؤلفون: Hans Beat Bürgi, Simon Grabowsky, Oleg V. Dolomanov, Michael J. Turner, Jacob Overgaard, Horst Puschmann, Venkatesha R. Hathwar, Dylan Jayatilaka, Malte Fugel, Judith A. K. Howard, Piero Macchi, Bo B. Iversen, Emanuel Hupf

المساهمون: University of Zurich, Grabowsky, Simon

المصدر: Fugel, M, Jayatilaka, D, Hupf, E, Overgaard, J, Hathwar, V R, Macchi, P, Turner, M J, Howard, J A K, Dolomanov, O V, Puschmann, H, Iversen, B B, Bürgi, H B & Grabowsky, S 2018, ' Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2 ', IUCrJ, vol. 5, no. 1, pp. 32-44 . https://doi.org/10.1107/S2052252517015548
IUCrJ, 2018, Vol.5(1), pp.32-44 [Peer Reviewed Journal]
IUCrJ, Vol 5, Iss 1, Pp 32-44 (2018)
Fugel, Malte; Jayatilaka, Dylan; Hupf, Emanuel; Overgaard, Jacob; Hathwar, Venkatesha R.; Macchi, Piero; Turner, Michael J.; Howard, Judith A. K.; Dolomanov, Oleg V.; Puschmann, Horst; Iversen, Bo B.; Bürgi, Hans-Beat; Grabowsky, Simon (2018). Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2. IUCrJ, 5(1), pp. 32-44. International Union of Crystallography 10.1107/S2052252517015548 <http://dx.doi.org/10.1107/S2052252517015548>

مصطلحات موضوعية: Diffraction, 10120 Department of Chemistry, Electron density, crystallographic software, 1303 Biochemistry, 3104 Condensed Matter Physics, Neutron diffraction, Analytical chemistry, 1600 General Chemistry, 010402 general chemistry, 010403 inorganic & nuclear chemistry, 01 natural sciences, Biochemistry, Molecular physics, Atom, 540 Chemistry, General Materials Science, Neutron, lcsh:Science, Basis set, Scattering, Chemistry, General Chemistry, hydrogen-atom properties, Condensed Matter Physics, 2500 General Materials Science, 0104 chemical sciences, Bond length, Hirshfeld atom refinement, anisotropic displacement parameters, 570 Life sciences, biology, lcsh:Q, multipole modelling

وصف الملف: lc5093.pdf - application/pdf; application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b193e1685071d40c171062a1b3a883e1
https://doi.org/10.5167/uzh-161647

المؤلفون: Malte, Fugel, Dylan, Jayatilaka, Emanuel, Hupf, Jacob, Overgaard, Venkatesha R, Hathwar, Piero, Macchi, Michael J, Turner, Judith A K, Howard, Oleg V, Dolomanov, Horst, Puschmann, Bo B, Iversen, Hans-Beat, Bürgi, Simon, Grabowsky

المصدر: IUCrJ

مصطلحات موضوعية: Hirshfeld atom refinement, crystallographic software, Astrophysics::High Energy Astrophysical Phenomena, anisotropic displacement parameters, multipole modelling, hydrogen-atom properties, Research Papers

URL الوصول: https://explore.openaire.eu/search/publication?articleId=pmid________::c728ae2ef787a56cd034fa46b88412b3
https://pubmed.ncbi.nlm.nih.gov/29354269