Author Jayatilaka, Dylan

1 to 7 of 7 Items
  • 2008 | Journal Article
    ​ ​X-ray structure refinement using aspherical atomic density functions obtained from quantum-mechanical calculations​
    Jayatilaka, D. & Dittrich, B.​ (2008) 
    ACTA CRYSTALLOGRAPHICA SECTION A, 64 pp. 383​-393​.​ DOI: https://doi.org/10.1107/S0108767308005709 
    ​Details  DOI  PMID  PMC  WoS 
  • 2010 | Journal Article
    ​ ​Revised electrostatics from invariom refinement of the 18-residue peptaibol antibiotic trichotoxin A50E​
    Dittrich, B.; Bond, C. S.; Kalinowski, R.; Spackman, M. A. & Jayatilaka, D.​ (2010) 
    CrystEngComm, 12(8) pp. 2419​-2423​.​ DOI: https://doi.org/10.1039/c001072c 
    ​Details  DOI  WoS 
  • 2012 | Review
    ​ ​Reliable Measurements of Dipole Moments from Single-Crystal Diffraction Data and Assessment of an In-Crystal Enhancement​
    Dittrich, B.& Jayatilaka, D.​ (2012)
    ELECTRON DENSITY AND CHEMICAL BONDING II: THEORETICAL CHARGE DENSITY STUDIES pp. 27​-45​.​
    New york​: Springer. DOI: https://doi.org/10.1007/430_2012_78 
    ​Details  DOI  WoS 
  • 2012 | Journal Article
    ​ ​Crystal-field effects in l-homoserine: multipoles versus quantum chemistry​
    Dittrich, B.; Sze, E.; Holstein, J. J.; Huebschle, C. B. & Jayatilaka, D.​ (2012) 
    Acta Crystallographica Section A Foundations and Advances, 68 pp. 435​-442​.​ DOI: https://doi.org/10.1107/S0108767312013001 
    ​Details  DOI  WoS 
  • 2013 | Journal Article | 
    ​ ​A comparison of electron density from Hirshfeld-atom refinement, X-ray wavefunction refinement and multipole refinement on three urea derivatives​
    Checinska, L.; Morgenroth, W.; Paulmann, C.; Jayatilaka, D. & Dottrich, B.​ (2013) 
    CrystEngComm, 15(11) pp. 2084​-2090​.​ DOI: https://doi.org/10.1039/c2ce26964c 
    ​Details  DOI  WoS 
  • 2014 | Journal Article | 
    ​ ​Hirshfeld atom refinement​
    Capelli, S. C.; Buergi, H.-B.; Dittrich, B.; Grabowsky, S. & Jayatilaka, D.​ (2014) 
    IUCrJ, 1 pp. 361​-379​.​ DOI: https://doi.org/10.1107/S2052252514014845 
    ​Details  DOI  PMID  PMC  WoS 
  • 2017 | Journal Article
    ​ ​Predicting the Position of the Hydrogen Atom in the Short Intramolecular Hydrogen Bond of the Hydrogen Maleate Anion from Geometric Correlations​
    Malaspina, L. A.; Edwards, A. J.; Woińska, M.; Jayatilaka, D.; Turner, M. J.; Price, J. R. & Herbst-Irmer, R.  et al.​ (2017) 
    Crystal Growth & Design, 17(7) pp. 3812​-3825​.​ DOI: https://doi.org/10.1021/acs.cgd.7b00390 
    ​Details  DOI 

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