Literature DB >> 15067883

Challenges in direct-space structure determination from powder diffraction data: a molecular material with four independent molecules in the asymmetric unit.

David Albesa-Jové1, Benson M Kariuki, Simon J Kitchin, Leanne Grice, Eugene Y Cheung, Kenneth D M Harris.   

Abstract

Year:  2004        PMID： 15067883     DOI： 10.1002/cphc.200301078

Source DB:  PubMed          Journal:  Chemphyschem        ISSN： 1439-4235            Impact factor:   3.102


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  6 in total

1.  A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations reveals the structure of a new polymorph of l-tyrosine.

Authors:  Christopher J H Smalley; Harriet E Hoskyns; Colan E Hughes; Duncan N Johnstone; Tom Willhammar; Mark T Young; Christopher J Pickard; Andrew J Logsdail; Paul A Midgley; Kenneth D M Harris
Journal:  Chem Sci       Date:  2022-03-30       Impact factor: 9.969

2.  Exploiting powder X-ray diffraction for direct structure determination in structural biology: the P2X4 receptor trafficking motif YEQGL.

Authors:  Kotaro Fujii; Mark T Young; Kenneth D M Harris
Journal:  J Struct Biol       Date:  2011-03-05       Impact factor: 2.867

3.  Exploiting the Synergy of Powder X-ray Diffraction and Solid-State NMR Spectroscopy in Structure Determination of Organic Molecular Solids.

Authors:  Dmytro V Dudenko; P Andrew Williams; Colan E Hughes; Oleg N Antzutkin; Sitaram P Velaga; Steven P Brown; Kenneth D M Harris
Journal:  J Phys Chem C Nanomater Interfaces       Date:  2013-05-03       Impact factor: 4.126

4.  Determination of a complex crystal structure in the absence of single crystals: analysis of powder X-ray diffraction data, guided by solid-state NMR and periodic DFT calculations, reveals a new 2'-deoxyguanosine structural motif.

Authors:  Colan E Hughes; G N Manjunatha Reddy; Stefano Masiero; Steven P Brown; P Andrew Williams; Kenneth D M Harris
Journal:  Chem Sci       Date:  2017-03-16       Impact factor: 9.825

5.  Solid-State Structural Properties of Alloxazine Determined from Powder XRD Data in Conjunction with DFT-D Calculations and Solid-State NMR Spectroscopy: Unraveling the Tautomeric Identity and Pathways for Tautomeric Interconversion.

Authors:  Christopher J H Smalley; Andrew J Logsdail; Colan E Hughes; Dinu Iuga; Mark T Young; Kenneth D M Harris
Journal:  Cryst Growth Des       Date:  2021-11-22       Impact factor: 4.076

6.  Orbital Mapping of Semiconducting Perylenes on Cu(111).

Authors:  Giovanni Di Santo; Tanja Miletić; Mathias Schwendt; Yating Zhou; Benson M Kariuki; Kenneth D M Harris; Luca Floreano; Andrea Goldoni; Peter Puschnig; Luca Petaccia; Davide Bonifazi
Journal:  J Phys Chem C Nanomater Interfaces       Date:  2021-10-28       Impact factor: 4.177
  6 in total

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