Jayatilaka D - Search Results

1

Capelli SC, Bürgi HB, Dittrich B, Grabowsky S, Jayatilaka D. Capelli SC, et al. Among authors: jayatilaka d. IUCrJ. 2014 Aug 29;1(Pt 5):361-79. doi: 10.1107/S2052252514014845. eCollection 2014 Sep 1. IUCrJ. 2014. PMID: 25295177 Free PMC article.

2

X-ray structure refinement using aspherical atomic density functions obtained from quantum-mechanical calculations.

Jayatilaka D, Dittrich B. Jayatilaka D, et al. Acta Crystallogr A. 2008 May;64(Pt 3):383-93. doi: 10.1107/S0108767308005709. Epub 2008 Apr 18. Acta Crystallogr A. 2008. PMID: 18421128

3

The electron localizability indicator from X-ray diffraction data--a first application to a series of epoxide derivatives.

Grabowsky S, Jayatilaka D, Mebs S, Luger P. Grabowsky S, et al. Among authors: jayatilaka d. Chemistry. 2010 Nov 15;16(43):12818-21. doi: 10.1002/chem.201002061. Chemistry. 2010. PMID: 20886478 No abstract available.

4

Reactivity differences between α,β-unsaturated carbonyls and hydrazones investigated by experimental and theoretical electron density and electron localizability analyses.

Grabowsky S, Weber M, Jayatilaka D, Chen YS, Grabowski MT, Brehme R, Hesse M, Schirmeister T, Luger P. Grabowsky S, et al. Among authors: jayatilaka d. J Phys Chem A. 2011 Nov 17;115(45):12715-32. doi: 10.1021/jp203677c. Epub 2011 Jul 22. J Phys Chem A. 2011. PMID: 21780784

5

The significance of ionic bonding in sulfur dioxide: bond orders from X-ray diffraction data.

Grabowsky S, Luger P, Buschmann J, Schneider T, Schirmeister T, Sobolev AN, Jayatilaka D. Grabowsky S, et al. Among authors: jayatilaka d. Angew Chem Int Ed Engl. 2012 Jul 2;51(27):6776-9. doi: 10.1002/anie.201200745. Epub 2012 May 29. Angew Chem Int Ed Engl. 2012. PMID: 22644673 No abstract available.

6

Hirshfeld atom refinement for modelling strong hydrogen bonds.

Woińska M, Jayatilaka D, Spackman MA, Edwards AJ, Dominiak PM, Woźniak K, Nishibori E, Sugimoto K, Grabowsky S. Woińska M, et al. Among authors: jayatilaka d. Acta Crystallogr A Found Adv. 2014 Sep;70(Pt 5):483-98. doi: 10.1107/S2053273314012443. Epub 2014 Aug 30. Acta Crystallogr A Found Adv. 2014. PMID: 25176996

7

Glycyl-L-alanine: a multi-temperature neutron study.

Capelli SC, Bürgi HB, Mason SA, Jayatilaka D. Capelli SC, et al. Among authors: jayatilaka d. Acta Crystallogr C Struct Chem. 2014 Oct;70(Pt 10):949-52. doi: 10.1107/S2053229614019809. Epub 2014 Sep 28. Acta Crystallogr C Struct Chem. 2014. PMID: 25279594

8

Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals.

Turner MJ, Grabowsky S, Jayatilaka D, Spackman MA. Turner MJ, et al. Among authors: jayatilaka d. J Phys Chem Lett. 2014 Dec 18;5(24):4249-55. doi: 10.1021/jz502271c. Epub 2014 Nov 26. J Phys Chem Lett. 2014. PMID: 26273970 Free article.

9

Hydrogen atoms can be located accurately and precisely by x-ray crystallography.

Woińska M, Grabowsky S, Dominiak PM, Woźniak K, Jayatilaka D. Woińska M, et al. Among authors: jayatilaka d. Sci Adv. 2016 May 27;2(5):e1600192. doi: 10.1126/sciadv.1600192. eCollection 2016 May. Sci Adv. 2016. PMID: 27386545 Free PMC article.

10

Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth.

Bučinský L, Jayatilaka D, Grabowsky S. Bučinský L, et al. Among authors: jayatilaka d. J Phys Chem A. 2016 Aug 25;120(33):6650-69. doi: 10.1021/acs.jpca.6b05769. Epub 2016 Aug 16. J Phys Chem A. 2016. PMID: 27434184

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