The anatomy of a comprehensive constrained, restrained refinement program for the modern computing environment – Olex2 dissected
TLDR
An in-depth presentation is given of olex2.refine, the new refinement engine integrated in the Olex2 program.Abstract:
This paper describes the mathematical basis for olex2.refine, the new refinement engine which is integrated within the Olex2 program. Precise and clear equations are provided for every computation performed by this engine, including structure factors and their derivatives, constraints, restraints and twinning; a general overview is also given of the different components of the engine and their relation to each other. A framework for adding multiple general constraints with dependencies on common physical parameters is described. Several new restraints on atomic displacement parameters are also presented.read more
Citations
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Targeted photoredox catalysis in cancer cells
Huaiyi Huang,Huaiyi Huang,Samya Banerjee,Kangqiang Qiu,Pingyu Zhang,Olivier Blacque,Thomas Malcomson,Martin J. Paterson,Guy J. Clarkson,Michael Staniforth,Vasilios G. Stavros,Gilles Gasser,Hui Chao,Peter J. Sadler +13 more
TL;DR: It is shown that photoredox catalysis can provide an oxygen-independent mechanism of action to combat hypoxic tumours, and offers a new approach for efficient cancer phototherapy.
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Luminescence and reactivity of a charge-transfer excited iron complex with nanosecond lifetime.
Kasper S. Kjær,Nidhi Kaul,Om Prakash,Pavel Chábera,Nils W. Rosemann,Alireza Honarfar,Olga Gordivska,Lisa A. Fredin,Karl-Erik Bergquist,Lennart Häggström,Tore Ericsson,Linnea Lindh,Arkady Yartsev,Stenbjörn Styring,Ping Huang,Jens Uhlig,Jesper Bendix,Daniel Strand,Villy Sundström,Petter Persson,Reiner Lomoth,Kenneth Wärnmark +21 more
TL;DR: It is shown that octahedral coordination of iron(III) by two mono-anionic facial tris-carbene ligands can markedly suppress such deactivation through low-lying metal-centered states, extending iron’s photoactivity to a nanosecond time frame.
Journal ArticleDOI
Diffraction-geometry refinement in the DIALS framework.
David G. Waterman,Graeme Winter,Richard J. Gildea,James M. Parkhurst,Aaron S. Brewster,Nicholas K. Sauter,Gwyndaf Evans +6 more
TL;DR: A comprehensive description of the methods used within the DIALS framework for diffraction-geometry refinement using predicted reflection centroids is given.
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Organocalcium-mediated nucleophilic alkylation of benzene
TL;DR: Several organocalcium compounds prepared can alkylate benzene by displacing a hydride, with no need for a more conventionally reactive leaving group such as chloride (see the Perspective by Mulvey).
References
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