Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Luc J. Bourhis"'
Autor:
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
Publikováno v:
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
Chemical Science
Chemical Science, The Royal Society of Chemistry, 2021, ⟨10.1039/D0SC05526C⟩
Chemical science, 2021, Vol.12, pp.1675-1692 [Peer Reviewed Journal]
Chemical Science
Chemical Science, The Royal Society of Chemistry, 2021, ⟨10.1039/D0SC05526C⟩
Chemical science, 2021, Vol.12, pp.1675-1692 [Peer Reviewed Journal]
The relationship between the structure and the properties of a drug or material is a key concept of chemistry. Knowledge of the three-dimensional structure is considered to be of such importance that almost every report of a new chemical compound is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f130956a6f2ae56e8c0ea2c536154ae3
https://boris.unibe.ch/150764/1/079_Kleemiss2020_ChemSci.pdf
https://boris.unibe.ch/150764/1/079_Kleemiss2020_ChemSci.pdf
Autor:
Simon Grabowsky, Florian Kleemiss, Oleg V. Dolomanov, Luc J. Bourhis, Norbert Peyerimhoff, Laura Midgley, Horst Puschmann
Publikováno v:
Acta Crystallographica Section A Foundations and Advances, 2021, Vol.77(6), pp.519-533 [Peer Reviewed Journal]
When calculating derivatives of structure factors, there is one particular term (the derivatives of the atomic form factors) that will always be zero in the case of tabulated spherical atomic form factors. What happens if the form factors are non-sph
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11ba21c28f4dc2aa83342fdeee40aa96
Publikováno v:
Journal of Applied Crystallography
A novel method and a new program for estimating anisotropic displacement parameters for H atoms are presented. Results are validated against molecular orbital computations and neutron diffraction data.
Invariom partitioning and notation are used
Invariom partitioning and notation are used
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::18236ec51a5a9bd6fce68e5e89d21044
https://doi.org/10.1107/s1600576715018075
https://doi.org/10.1107/s1600576715018075
Autor:
Richard J. Gildea, Judith A. K. Howard, Oleg V. Dolomanov, Ralf W. Grosse-Kunstleve, Paul D. Adams, Luc J. Bourhis, Horst Puschmann
Publikováno v:
Journal of Applied Crystallography
iotbx.cif is a comprehensive toolbox for the development of applications that make use of the CIF format.
iotbx.cif is a new software module for the development of applications that make use of the CIF format. Comprehensive tools are provided fo
iotbx.cif is a new software module for the development of applications that make use of the CIF format. Comprehensive tools are provided fo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2e12e65c59bf3030a9b6215b3bb1fbb3
http://europepmc.org/articles/PMC3236671
http://europepmc.org/articles/PMC3236671
Publikováno v:
Journal of Applied Crystallography. 42:339-341
New software,OLEX2, has been developed for the determination, visualization and analysis of molecular crystal structures. The software has a portable mouse-driven workflow-oriented and fully comprehensive graphical user interface for structure soluti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::292310342298187b5471a88004e57503
https://doi.org/10.1107/s0021889808042726
https://doi.org/10.1107/s0021889808042726
Publikováno v:
Acta Crystallographica Section A Foundations of Crystallography. 67:C593-C594
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1b1252b852473ee92b74f75ab19bf9d5
https://doi.org/10.1107/s0108767311084984
https://doi.org/10.1107/s0108767311084984
Autor:
Judith A. K. Howard, Richard Gildea Gilde, Luc J. Bourhis, Horst Puschmann, Oleg V. Dolomanov
Publikováno v:
Acta Crystallographica Section A Foundations of Crystallography. 65:s313-s314
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::23f044c31dbbe68a5d4f38d8edc48a5f
https://doi.org/10.1107/s0108767309093337
https://doi.org/10.1107/s0108767309093337
Publikováno v:
Acta Crystallographica Section A Foundations of Crystallography. 65:s315-s316
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::01cbcf48d7815389d44f0dc6f9957aa4
https://doi.org/10.1107/s0108767309093283
https://doi.org/10.1107/s0108767309093283
Publikováno v:
Acta Crystallographica Section A Foundations of Crystallography. 64:C218-C219
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f2742b8f6a63a17a191c2bcdb3ee0400
https://doi.org/10.1107/s0108767308092982
https://doi.org/10.1107/s0108767308092982
Publikováno v:
Acta Crystallographica Section A Foundations of Crystallography. 67:C597-C597
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::94c7112cf97b60d075759e7f448a7307
https://doi.org/10.1107/s010876731108490x
https://doi.org/10.1107/s010876731108490x