A quantum crystallographic protocol for general use
Abstract Quantum crystallography has become ever more important in recent years for the accurate determination of molecular and crystal structures. The results of quantum crystallographic refinements of X-ray data are as accurate and precise as from neutron diffraction and they give access to the co...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-04-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-025-96400-0 |
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| author | Yaser Balmohammadi Lorraine A. Malaspina Yuiga Nakamura Georgia Cametti Milosz Siczek Simon Grabowsky |
| author_facet | Yaser Balmohammadi Lorraine A. Malaspina Yuiga Nakamura Georgia Cametti Milosz Siczek Simon Grabowsky |
| author_sort | Yaser Balmohammadi |
| collection | DOAJ |
| description | Abstract Quantum crystallography has become ever more important in recent years for the accurate determination of molecular and crystal structures. The results of quantum crystallographic refinements of X-ray data are as accurate and precise as from neutron diffraction and they give access to the complete electronic structure of the compound under investigation. Is the method now mature enough and easy enough to use to extend and ultimately supersede standard X-ray crystal structure determination routines? We utilize the world’s most common crystal structure—the YLID test crystal that every owner of an X-ray diffractometer receives with their machine—to show under which circumstances routine, low-resolution, and even room-temperature measurements can be subjected to quantum crystallographic refinement. Based on this, we describe a quantum crystallographic protocol step by step that makes application of quantum crystallographic refinement easy to use and reproducible. We encourage that valuable YLID test measurements are not discarded but made available for method development, increasing the availability of repeated measurements from a handful to tens of thousands. |
| format | Article |
| id | doaj-art-6463806a172c4b4094a35bb2ff531ab1 |
| institution | OA Journals |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-6463806a172c4b4094a35bb2ff531ab12025-08-20T02:17:57ZengNature PortfolioScientific Reports2045-23222025-04-0115111110.1038/s41598-025-96400-0A quantum crystallographic protocol for general useYaser Balmohammadi0Lorraine A. Malaspina1Yuiga Nakamura2Georgia Cametti3Milosz Siczek4Simon Grabowsky5Department of Chemistry, Biochemistry and Pharmaceutical Sciences, University of BernDepartment of Chemistry, Biochemistry and Pharmaceutical Sciences, University of BernJapan Synchrotron Radiation Research Institute (JASRI)Institute of Geological Sciences, University of BernFaculty of Chemistry, University of WrocławDepartment of Chemistry, Biochemistry and Pharmaceutical Sciences, University of BernAbstract Quantum crystallography has become ever more important in recent years for the accurate determination of molecular and crystal structures. The results of quantum crystallographic refinements of X-ray data are as accurate and precise as from neutron diffraction and they give access to the complete electronic structure of the compound under investigation. Is the method now mature enough and easy enough to use to extend and ultimately supersede standard X-ray crystal structure determination routines? We utilize the world’s most common crystal structure—the YLID test crystal that every owner of an X-ray diffractometer receives with their machine—to show under which circumstances routine, low-resolution, and even room-temperature measurements can be subjected to quantum crystallographic refinement. Based on this, we describe a quantum crystallographic protocol step by step that makes application of quantum crystallographic refinement easy to use and reproducible. We encourage that valuable YLID test measurements are not discarded but made available for method development, increasing the availability of repeated measurements from a handful to tens of thousands.https://doi.org/10.1038/s41598-025-96400-0 |
| spellingShingle | Yaser Balmohammadi Lorraine A. Malaspina Yuiga Nakamura Georgia Cametti Milosz Siczek Simon Grabowsky A quantum crystallographic protocol for general use Scientific Reports |
| title | A quantum crystallographic protocol for general use |
| title_full | A quantum crystallographic protocol for general use |
| title_fullStr | A quantum crystallographic protocol for general use |
| title_full_unstemmed | A quantum crystallographic protocol for general use |
| title_short | A quantum crystallographic protocol for general use |
| title_sort | quantum crystallographic protocol for general use |
| url | https://doi.org/10.1038/s41598-025-96400-0 |
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