Crystallography Open Database: History, Development, and Perspectives
暂无分享,去创建一个
Peter Moeck | Werner Kaminsky | Luca Lutterotti | Daniel Chateigner | Andrius Merkys | Robert T. Downs | Saulius Gražulis | Antanas Vaitkus | Armel Le Bail | Miguel Quirós | W. Kaminsky | S. Gražulis | D. Chateigner | P. Moeck | R. Downs | A. Vaitkus | Andrius Merkys | L. Lutterotti | A. L. Bail | M. Quirós
[1] Hans Wondratschek,et al. Bilbao Crystallographic Server: I. Databases and crystallographic computing programs , 2006 .
[2] Pierre Baldi. Data-Driven High-Throughput Prediction of the 3-D Structure of Small Molecules: Review and Progress. A Response to the Letter by the Cambridge Crystallographic Data Centre , 2011, J. Chem. Inf. Model..
[3] Robert T. Downs,et al. Building the American Mineralogist Crystal Structure Database: A recipe for construction of a small Internet database , 2006 .
[4] Peter Moeck,et al. 3D printed models of small and large molecules, structures and morphologies of crystals, as well as their anisotropic physical properties , 2015 .
[5] Xavier Gonze,et al. Sharing electronic structure and crystallographic data with ETSF_IO , 2008, Comput. Phys. Commun..
[6] James R. Hester. A validating CIF parser: PyCIFRW , 2006 .
[7] I. D. Brown,et al. Classification and use of electron density data , 2006 .
[8] Gary L Gilliland,et al. The Biological Macromolecule Crystallization Database: crystallization procedures and strategies. , 2002, Acta crystallographica. Section D, Biological crystallography.
[9] Robert T. Downs,et al. The power of databases: The RRUFF project , 2016 .
[10] F. Allen,et al. The crystallographic information file (CIF) : a new standard archive file for crystallography , 1991 .
[11] R. Downs. Topology of the pyroxenes as a function of temperature, pressure, and composition as determined from the procrystal electron density , 2003 .
[12] Saulius Gražulis,et al. Specification of the Crystallographic Information File format, version 2.0 , 2016 .
[13] Robin Taylor,et al. Deducing chemical structure from crystallographically determined atomic coordinates , 2011, Acta crystallographica. Section B, Structural science.
[14] Antony J. Williams,et al. ChemSpider:: An Online Chemical Information Resource , 2010 .
[15] S. Harnad,et al. Comparing the Impact of Open Access (OA) vs. Non-OA Articles in the Same Journals , 2004 .
[16] Duncan H. Gregory,et al. The Search for Hydrogen Stores on a Large Scale; A Straightforward and Automated Open Database Analysis as a First Sweep for Candidate Materials , 2015 .
[17] Saulius Gražulis,et al. AceDRG: a stereochemical description generator for ligands , 2017, Acta crystallographica. Section D, Structural biology.
[18] P. Villarsa,et al. The Pauling File , Binaries Edition , 2004 .
[19] Marc Scheufen,et al. The determinants of open access publishing: survey evidence from Germany , 2013 .
[20] Saulius Gražulis,et al. Validation and extraction of molecular-geometry information from small-molecule databases , 2017, Acta crystallographica. Section D, Structural biology.
[21] Henry Pillière,et al. Full-profile search–match by the Rietveld method , 2019, Journal of applied crystallography.
[22] Daniel Chateigner,et al. MPOD: A Material Property Open Database linked to structural information , 2012 .
[23] Peter Murray-Rust,et al. CrystalEye: automated aggregation, semantification and dissemination of the world's open crystallographic data , 2012 .
[24] Roy Fielding,et al. Architectural Styles and the Design of Network-based Software Architectures"; Doctoral dissertation , 2000 .
[25] Peter Moeck,et al. 3D printing of representation surfaces from tensor data of KH2PO4 and low-quartz utilizing the WinTensor software , 2015 .
[26] G. Langlet,et al. International Tables for Crystallography , 2002 .
[27] Kimito Funatsu,et al. Further development of structure generation in the automated structure elucidation system CHEMICS , 1988, J. Chem. Inf. Comput. Sci..
[28] Armel Le Bail,et al. Inorganic structure prediction with GRINSP , 2005 .
[29] Fei Long,et al. REFMAC5 dictionary: organization of prior chemical knowledge and guidelines for its use. , 2004, Acta crystallographica. Section D, Biological crystallography.
[30] John Faber,et al. The Powder Diffraction File: present and future. , 2002, Acta crystallographica. Section B, Structural science.
[31] R. Downs,et al. The American Mineralogist crystal structure database , 2003 .
[32] Matt Zandstra,et al. Version Control with Subversion , 2010 .
[33] Colin R. Groom,et al. A crystallographic perspective on sharing data and knowledge , 2014, Journal of Computer-Aided Molecular Design.
[34] Jill P Mesirov,et al. Accessible Reproducible Research , 2010, Science.
[35] C. Oppenheim,et al. The Access/Impact Problem and the Green and Gold Roads to Open Access: An Update , 2008 .
[36] A. R. Srinivasan,et al. The nucleic acid database. A comprehensive relational database of three-dimensional structures of nucleic acids. , 1992, Biophysical journal.
[37] Heather A. Piwowar,et al. Data reuse and the open data citation advantage , 2013, PeerJ.
[38] Luc Moreau,et al. The Open Provenance Model , 2007 .
[39] T. N. Bhat,et al. The Protein Data Bank , 2000, Nucleic Acids Res..
[40] Frank H. Allen,et al. Cambridge Structural Database , 2002 .
[41] Emre S. Tasci,et al. Symmetry-Based Computational Tools for Magnetic Crystallography , 2015 .
[42] Fei Long,et al. A new generation of CCP4 monomer library based on Crystallography Open Database , 2014 .
[43] R. Rechenmacher,et al. The Sloan Digital Sky Survey data acquisition system, and early results , 1999, 1999 IEEE Conference on Real-Time Computer Applications in Nuclear Particle and Plasma Physics. 11th IEEE NPSS Real Time Conference. Conference Record (Cat. No.99EX295).
[44] Peter Moeck,et al. One-click preparation of 3D print files (*.stl, *.wrl) from *.cif (crystallographic information framework) data using Cif2VRML , 2014, Powder Diffraction.
[45] Shuichi Iwata,et al. The Linus Pauling file (LPF) and its application to materials design , 1998 .
[46] Herbert J. Bernstein,et al. VCIF2: extended CIF validation software , 2008 .
[47] Peter Ertl,et al. JSME: a free molecule editor in JavaScript , 2013, Journal of Cheminformatics.
[48] Dieter Van Uytvanck,et al. Identification of Reproducible Subsets for Data Citation, Sharing and Re-Use , 2016, Bull. IEEE Tech. Comm. Digit. Libr..
[49] Saulius Gražulis,et al. Crystallography Open Database – an open-access collection of crystal structures , 2009, Journal of applied crystallography.
[50] Boris Kozinsky,et al. AiiDA: Automated Interactive Infrastructure and Database for Computational Science , 2015, ArXiv.
[51] Haruki Nakamura,et al. The Protein Data Bank at 40: reflecting on the past to prepare for the future. , 2012, Structure.
[52] Saulius Gražulis,et al. Computing stoichiometric molecular composition from crystal structures , 2015, Journal of applied crystallography.
[53] Saulius Gražulis,et al. COD::CIF::Parser: an error-correcting CIF parser for the Perl language , 2016, Journal of applied crystallography.
[54] L. Zucker,et al. Minerva Unbound: Knowledge Stocks, Knowledge Flows and New Knowledge Production , 2006 .
[55] Werner Kaminsky,et al. From CIF to virtual morphology using the WinXMorph program , 2007 .
[56] Peter Moeck,et al. Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration , 2011, Nucleic Acids Res..
[57] Olivier Dalle,et al. On reproducibility and traceability of simulations , 2012, Proceedings Title: Proceedings of the 2012 Winter Simulation Conference (WSC).
[58] P. Luksch,et al. New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design. , 2002, Acta crystallographica. Section B, Structural science.
[59] Andreas Rauber,et al. DEPRECATED: Data Citation of Evolving Data: Recommendations of the Working Group on Data Citation (WGDC) , 2016 .
[60] Luc Moreau,et al. The Open Provenance Model: An Overview , 2008, IPAW.
[61] Saulius Gražulis,et al. Crystallographic education in the 21st century , 2015, Journal of applied crystallography.
[62] J. E. Chisholm,et al. International Tables for Crystallography, Vol. A: Space-group Symmetry , 1984, Mineralogical Magazine.
[63] Daniel Chateigner,et al. Implementing graphic outputs for the Material Properties Open Database (MPOD) , 2014 .
[64] Chris Morley,et al. Open Babel: An open chemical toolbox , 2011, J. Cheminformatics.
[65] Brian H. Toby,et al. CIF applications. XIV. Reporting of Rietveld results using pdCIF: GSAS2CIF , 2003 .
[66] Armel Le Bail,et al. Inorganic structure prediction with GRINSP , 2005 .
[67] John D. Westbrook,et al. The Nucleic Acid Database: new features and capabilities , 2013, Nucleic Acids Res..
[68] J. Rodgers,et al. CRYSTMET: a database of the structures and powder patterns of metals and intermetallics. , 2002, Acta crystallographica. Section B, Structural science.
[69] Philip E. Bourne,et al. Macromolecular dictionary (mmCIF) , 2006 .
[70] T. Hahn. International Tables for Crystallography: Space-group symmetry , 2006 .
[71] Saulius Gražulis,et al. Raman Open Database: first interconnected Raman–X-ray diffraction open-access resource for material identification , 2019, Journal of applied crystallography.
[72] Charles Oppenheim,et al. The citation advantage of open-access articles , 2008, J. Assoc. Inf. Sci. Technol..
[73] M. Deem,et al. A biased Monte Carlo scheme for zeolite structure solution , 1998, cond-mat/9809085.
[74] Peter Moeck,et al. 3D PRINTED MODELS OF MATERIALS TENSOR REPRESENTATIONS AND THE CRYSTAL MORPHOLOGY OF ALPHA QUARTZ , 2016 .
[75] Paul D. Adams,et al. iotbx.cif: a comprehensive CIF toolbox , 2011, Journal of applied crystallography.
[76] Pierre Baldi,et al. Small-Molecule 3D Structure Prediction Using Open Crystallography Data , 2013, J. Chem. Inf. Model..
[77] A. Kirov,et al. Crystallography online: Bilbao Crystallographic Server , 2017 .
[78] Peter Moeck,et al. Crystal structure visualizations in three dimensions with database support , 2005 .
[79] C. Michael Pilato,et al. Version control with subversion - next generation open source version control , 2004 .