Jayatilaka D - Search Results

1

Quantum Crystallography: Current Developments and Future Perspectives.

Genoni A, Bučinský L, Claiser N, Contreras-García J, Dittrich B, Dominiak PM, Espinosa E, Gatti C, Giannozzi P, Gillet JM, Jayatilaka D, Macchi P, Madsen AØ, Massa L, Matta CF, Merz KM Jr, Nakashima PNH, Ott H, Ryde U, Schwarz K, Sierka M, Grabowsky S. Genoni A, et al. Among authors: jayatilaka d. Chemistry. 2018 Aug 1;24(43):10881-10905. doi: 10.1002/chem.201705952. Epub 2018 Jul 13. Chemistry. 2018. PMID: 29488652

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

X-ray constrained unrestricted Hartree-Fock and Douglas-Kroll-Hess wavefunctions.

Hudák M, Jayatilaka D, Perasínová L, Biskupic S, Kozísek J, Bucinský L. Hudák M, et al. Among authors: jayatilaka d. Acta Crystallogr A. 2010 Jan;66(Pt 1):78-92. doi: 10.1107/S0108767309038744. Epub 2009 Dec 5. Acta Crystallogr A. 2010. PMID: 20029135

4

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.

5

Picture change error correction of radon atom electron density.

Bučinský L, Biskupič S, Jayatilaka D. Bučinský L, et al. Among authors: jayatilaka d. J Chem Phys. 2010 Nov 7;133(17):174125. doi: 10.1063/1.3489351. J Chem Phys. 2010. PMID: 21054024

6

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

7

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.

8

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

9

Hirshfeld atom refinement.

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.

10

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.

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My NCBI Filters

Text availability

Article attribute

Article type

Publication date

72 results

Search Page