Most cited papers in X-ray Diffraction in Crystallography
What are the most cited papers in X-ray Diffraction in Crystallography?
The most cited paper in X-ray Diffraction in Crystallography is "Crystal structure refinement with SHELXL" (George M. Sheldrick, 2014), with 43,688 citations. Next come "OLEX2 : a complete structure solution, refinement and analysis program" (32,557) and "Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy" (31,196).
Showing 50 of 100 papers. Every paper with more than 1,888 citations is listed.
| # | Paper | ||
|---|---|---|---|
| 1 | Crystal structure refinement with SHELXL George M. Sheldrick · Acta Crystallographica Section C Structural Chemistry | 30 Dec 2014 | 43,688 |
| 2 | OLEX2 : a complete structure solution, refinement and analysis program Oleg V. Dolomanov, Luc J. Bourhis, Richard J. Gildea et al. · Journal of Applied Crystallography | 23 Jan 2009 | 32,557 |
| 3 | Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy Florian Weigend, Reinhart Ahlrichs · Physical Chemistry Chemical Physics | 2005 | 31,196 |
| 4 | SHELXT – Integrated space-group and crystal-structure determination George M. Sheldrick · Acta Crystallographica Section A Foundations and Advances | 23 Dec 2014 | 29,598 |
| 5 | VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Koichi Momma, Fujio Izumi · Journal of Applied Crystallography | 28 Oct 2011 | 26,132 |
| 6 | Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation John P. Perdew, J. A. Chevary, S. H. Vosko et al. · Physical review. B, Condensed matter | 15 Sep 1992 | 22,339 |
| 7 | ORTEP-3 for Windows - a version ofORTEP-III with a Graphical User Interface (GUI) Louis J. Farrugia · Journal of Applied Crystallography | Oct 1997 | 19,952 |
| 8 | WinGX suite for small-molecule single-crystal crystallography Louis J. Farrugia · Journal of Applied Crystallography | Aug 1999 | 18,916 |
| 9 | XDS Wolfgang Kabsch · Acta Crystallographica Section D Biological Crystallography | 21 Jan 2010 | 17,173 |
| 10 | Elements of X-Ray Diffraction B. D. Cullity, John W. Weymouth · American Journal of Physics | Sep 1957 | 16,537 |
| 11 | Recent advances in magnetic structure determination by neutron powder diffraction Juan Rodríguez-Carvajal · Physica B Condensed Matter | Oct 1993 | 15,651 |
| 12 | Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics | 1985 | 15,595 |
| 13 | Structure validation in chemical crystallography Anthony L. Spek · Acta Crystallographica Section D Biological Crystallography | 19 Jan 2009 | 15,462 |
| 14 | Single-crystal structure validation with the program PLATON Anthony L. Spek · Journal of Applied Crystallography | 21 Jan 2003 | 14,093 |
| 15 | WinGX and ORTEP for Windows : an update Louis J. Farrugia · Journal of Applied Crystallography | 13 Jul 2012 | 11,995 |
| 16 | A fast and robust algorithm for Bader decomposition of charge density Graeme Henkelman, Andri Arnaldsson, Hannes Jónsson · Computational Materials Science | 20 Jul 2005 | 10,743 |
| 17 | X-ray line broadening from filed aluminium and wolfram G.K. Williamson, W H Hall · Acta Metallurgica | 1953 | 10,492 |
| 18 | The Cambridge Structural Database Colin R. Groom, Ian J. Bruno, Matthew P. Lightfoot et al. · Acta Crystallographica Section B Structural Science Crystal Engineering and Materials | Apr 2016 | 10,346 |
| 19 | The Cambridge Structural Database: a quarter of a million crystal structures and rising Frank H. Allen · Acta Crystallographica Section B Structural Science | 29 May 2002 | 10,334 |
| 20 | SIR 97: a new tool for crystal structure determination and refinement Angela Altomare, Maria Cristina Burla, Mercedes Camalli et al. · Journal of Applied Crystallography | Feb 1999 | 9,117 |
| 21 | Mercury CSD 2.0 – new features for the visualization and investigation of crystal structures Clare F. Macrae, Ian J. Bruno, James A. Chisholm et al. · Journal of Applied Crystallography | 8 Mar 2008 | 8,868 |
| 22 | XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals S.F. Pugh · The London Edinburgh and Dublin Philosophical Magazine and Journal of Science | Aug 1954 | 8,669 |
| 23 | Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F Timothy Clark, Jayaraman Chandrasekhar, Günther W. Spitznagel et al. · Journal of Computational Chemistry | Sep 1983 | 7,254 |
| 24 | Mercury : visualization and analysis of crystal structures Clare F. Macrae, Paul R. Edgington, Patrick McCabe et al. · Journal of Applied Crystallography | 10 May 2006 | 7,127 |
| 25 | Bonded-atom fragments for describing molecular charge densities F. L. Hirshfeld · Theoretical Chemistry Accounts | 1977 | 7,033 |
| 26 | VESTA: a three-dimensional visualization system for electronic and structural analysis Koichi Momma, Fujio Izumi · Journal of Applied Crystallography | 13 May 2008 | 6,880 |
| 27 | X-Ray Interactions: Photoabsorption, Scattering, Transmission, and Reflection at E = 50-30,000 eV, Z = 1-92 B. L. Henke, Eric M. Gullikson, J.C. Davis · Atomic Data and Nuclear Data Tables | Jul 1993 | 6,273 |
| 28 | GSAS-II : the genesis of a modern open-source all purpose crystallography software package Brian H. Toby, ROBERT B. VON DREELE · Journal of Applied Crystallography | 13 Mar 2013 | 6,218 |
| 29 | A Chemically Functionalizable Nanoporous Material [Cu 3 (TMA) 2 (H 2 O) 3 ] n S.S.-Y. Chui, Samuel M. F. Lo, J.P.H. Charmant et al. · Science | 19 Feb 1999 | 6,041 |
| 30 | Towards automated crystallographic structure refinement with phenix.refine Pavel V. Afonine, Ralf W. Grosse‐Kunstleve, Nathaniel Echols et al. · Acta Crystallographica Section D Biological Crystallography | 15 Mar 2012 | 5,838 |
| 31 | Necessary and sufficient elastic stability conditions in various crystal systems Félix Mouhat, François‐Xavier Coudert · Physical Review B | 5 Dec 2014 | 5,076 |
| 32 | Synthesis of Metal-Organic Frameworks (MOFs): Routes to Various MOF Topologies, Morphologies, and Composites Norbert Stock, Shyam Biswas · Chemical Reviews | 18 Nov 2011 | 5,053 |
| 33 | Machine learning for molecular and materials science Keith T. Butler, Daniel W. Davies, Hugh Cartwright et al. · Nature | Jul 2018 | 5,033 |
| 34 | Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination Lennard Krause, Regine Herbst‐Irmer, George M. Sheldrick et al. · Journal of Applied Crystallography | 17 Dec 2014 | 4,961 |
| 35 | Crystallographic Computing System JANA2006: General features Václav Petříček, Michal Dušek, Lukáš Palatinus · Zeitschrift für Kristallographie - Crystalline Materials | 25 Apr 2014 | 4,802 |
| 36 | Two-dimensional detector software: From real detector to idealised image or two-theta scan A. P. Hammersley, Sigfrid Svensson, Michael Hanfland et al. · High Pressure Research | 1996 | 4,696 |
| 37 | Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis Shyue Ping Ong, William D. Richards, Anubhav Jain et al. · Computational Materials Science | 8 Dec 2012 | 4,525 |
| 38 | Scaling and assessment of data quality Philip Evans · Acta Crystallographica Section D Biological Crystallography | 14 Dec 2005 | 4,522 |
| 39 | Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure Alexei L. Ankudinov, Bruce Ravel, John J. Rehr et al. · Physical review. B, Condensed matter | 15 Sep 1998 | 4,357 |
| 40 | Interpenetrating Nets: Ordered, Periodic Entanglement Stuart R. Batten, Richard Robson · Angewandte Chemie International Edition | 19 Jun 1998 | 4,336 |
| 41 | SUPERFLIP – a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions Lukáš Palatinus, G. Chapuis · Journal of Applied Crystallography | 13 Jul 2007 | 4,290 |
| 42 | Covalent radii revisited Beatriz Cordero, Verónica Gómez, Ana Eva Platero‐Prats et al. · Dalton Transactions | 2008 | 4,198 |
| 43 | Metal–Organic Frameworks (MOFs) Hong-Cai “Joe” Zhou, Susumu Kitagawa · Chemical Society Reviews | 10 Jul 2014 | 4,135 |
| 44 | Free R value: a novel statistical quantity for assessing the accuracy of crystal structures Axel T. Brünger · Nature | 1992 | 3,912 |
| 45 | PLATON SQUEEZE: a tool for the calculation of the disordered solvent contribution to the calculated structure factors Anthony L. Spek · Acta Crystallographica Section C Structural Chemistry | 30 Dec 2014 | 3,832 |
| 46 | BYPASS: an effective method for the refinement of crystal structures containing disordered solvent regions P. van der Sluis, Anthony L. Spek · Acta Crystallographica Section A Foundations of Crystallography | Mar 1990 | 3,798 |
| 47 | Neutron scattering lengths and cross sections Varley F. Sears · Neutron News | 1992 | 3,742 |
| 48 | A simplified method for calculating the debye temperature from elastic constants Orson L. Anderson · Journal of Physics and Chemistry of Solids | Jul 1963 | 3,706 |
| 49 | Nanocrystalline materials H. Gleiter · Progress in Materials Science | 1989 | 3,685 |
| 50 | Automatic processing of rotation diffraction data from crystals of initially unknown symmetry and cell constants Wolfgang Kabsch · Journal of Applied Crystallography | Dec 1993 | 3,607 |
Citations are OpenAlex's own counts, from its 2026-09-23 snapshot, so the ranking can differ from Google Scholar or Web of Science. A paper is listed for a field when OpenAlex files it under one of the field's topics; retracted papers and papers whose citation count cannot be traced to citing works are left out, and a preprint and the article it became are shown once. Release dates are OpenAlex's: where a source gave only a month or a year, that is what is shown. How the lists are chosen.