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Items: 1 to 50 of 55

1.

Measurement of Electric Fields Experienced by Urea Guest Molecules in the 18-Crown-6/Urea (1:5) Host-Guest Complex: An Experimental Reference Point for Electric-Field-Assisted Catalysis.

Shi MW, Thomas SP, Hathwar VR, Edwards AJ, Piltz RO, Jayatilaka D, Koutsantonis GA, Overgaard J, Nishibori E, Iversen BB, Spackman MA.

J Am Chem Soc. 2019 Mar 6;141(9):3965-3976. doi: 10.1021/jacs.8b12927. Epub 2019 Feb 21.

PMID:
30761898
2.

Bond orders for intermolecular interactions in crystals: charge transfer, ionicity and the effect on intramolecular bonds.

Alhameedi K, Karton A, Jayatilaka D, Thomas SP.

IUCrJ. 2018 Aug 29;5(Pt 5):635-646. doi: 10.1107/S2052252518010758. eCollection 2018 Sep 1.

3.

Covalency and Ionicity Do Not Oppose Each Other-Relationship Between Si-O Bond Character and Basicity of Siloxanes.

Fugel M, Hesse MF, Pal R, Beckmann J, Jayatilaka D, Turner MJ, Karton A, Bultinck P, Chandler GS, Grabowsky S.

Chemistry. 2018 Oct 12;24(57):15275-15286. doi: 10.1002/chem.201802197. Epub 2018 Sep 21.

PMID:
29999553
4.

Linear MgCp*2 vs Bent CaCp*2: London Dispersion, Ligand-Induced Charge Localizations, and Pseudo-Pregostic C-H···Ca Interactions.

Pal R, Mebs S, Shi MW, Jayatilaka D, Krzeszczakowska JM, Malaspina LA, Wiecko M, Luger P, Hesse M, Chen YS, Beckmann J, Grabowsky S.

Inorg Chem. 2018 May 7;57(9):4906-4920. doi: 10.1021/acs.inorgchem.7b03079. Epub 2018 Apr 19.

PMID:
29671589
5.

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.

Chemistry. 2018 Aug 1;24(43):10881-10905. doi: 10.1002/chem.201705952. Epub 2018 Jul 13.

PMID:
29488652
6.

A Variety of Bond Analysis Methods, One Answer? An Investigation of the Element-Oxygen Bond of Hydroxides Hn XOH.

Fugel M, Beckmann J, Jayatilaka D, Gibbs GV, Grabowsky S.

Chemistry. 2018 Apr 20;24(23):6248-6261. doi: 10.1002/chem.201800453. Epub 2018 Apr 6.

PMID:
29465756
7.

Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures.

Thomas SP, Spackman PR, Jayatilaka D, Spackman MA.

J Chem Theory Comput. 2018 Mar 13;14(3):1614-1623. doi: 10.1021/acs.jctc.7b01200. Epub 2018 Feb 16.

PMID:
29406748
8.

Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2.

Fugel M, Jayatilaka D, Hupf E, Overgaard J, Hathwar VR, Macchi P, Turner MJ, Howard JAK, Dolomanov OV, Puschmann H, Iversen BB, Bürgi HB, Grabowsky S.

IUCrJ. 2018 Jan 1;5(Pt 1):32-44. doi: 10.1107/S2052252517015548. eCollection 2018 Jan 1.

9.

Validation of X-ray Wavefunction Refinement.

Woińska M, Jayatilaka D, Dittrich B, Flaig R, Luger P, Woźniak K, Dominiak PM, Grabowsky S.

Chemphyschem. 2017 Dec 6;18(23):3334-3351. doi: 10.1002/cphc.201700810. Epub 2017 Nov 23.

PMID:
29168318
10.

CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems.

Mackenzie CF, Spackman PR, Jayatilaka D, Spackman MA.

IUCrJ. 2017 Jul 4;4(Pt 5):575-587. doi: 10.1107/S205225251700848X. eCollection 2017 Sep 1.

11.

Intermolecular interactions in molecular crystals: what's in a name?

Edwards AJ, Mackenzie CF, Spackman PR, Jayatilaka D, Spackman MA.

Faraday Discuss. 2017 Oct 13;203:93-112. doi: 10.1039/c7fd00072c.

PMID:
28721418
12.

The Elusive Structural Origin of Plastic Bending in Dimethyl Sulfone Crystals with Quasi-isotropic Crystal Packing.

Thomas SP, Shi MW, Koutsantonis GA, Jayatilaka D, Edwards AJ, Spackman MA.

Angew Chem Int Ed Engl. 2017 Jul 10;56(29):8468-8472. doi: 10.1002/anie.201701972. Epub 2017 May 4.

PMID:
28470995
13.

Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures.

Spackman PR, Jayatilaka D, Karton A.

J Chem Phys. 2016 Sep 14;145(10):104101. doi: 10.1063/1.4962168.

PMID:
27634245
14.

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.

J Phys Chem A. 2016 Aug 25;120(33):6650-69. doi: 10.1021/acs.jpca.6b05769. Epub 2016 Aug 16.

PMID:
27434184
15.

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

Woińska M, Grabowsky S, Dominiak PM, Woźniak K, Jayatilaka D.

Sci Adv. 2016 May 27;2(5):e1600192. doi: 10.1126/sciadv.1600192. eCollection 2016 May.

16.

High Throughput Profiling of Molecular Shapes in Crystals.

Spackman PR, Thomas SP, Jayatilaka D.

Sci Rep. 2016 Feb 24;6:22204. doi: 10.1038/srep22204.

17.

S···O chalcogen bonding in sulfa drugs: insights from multipole charge density and X-ray wavefunction of acetazolamide.

Thomas SP, Jayatilaka D, Guru Row TN.

Phys Chem Chem Phys. 2015 Oct 14;17(38):25411-20. doi: 10.1039/c5cp04412j.

PMID:
26365207
18.

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

Turner MJ, Grabowsky S, Jayatilaka D, Spackman MA.

J Phys Chem Lett. 2014 Dec 18;5(24):4249-55. doi: 10.1021/jz502271c. Epub 2014 Nov 26.

PMID:
26273970
19.

Energy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystals.

Turner MJ, Thomas SP, Shi MW, Jayatilaka D, Spackman MA.

Chem Commun (Camb). 2015 Mar 4;51(18):3735-8. doi: 10.1039/c4cc09074h.

PMID:
25525647
20.

Hirshfeld atom refinement.

Capelli SC, Bürgi HB, Dittrich B, Grabowsky S, Jayatilaka D.

IUCrJ. 2014 Aug 29;1(Pt 5):361-79. doi: 10.1107/S2052252514014845. eCollection 2014 Sep 1.

21.

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

Capelli SC, Bürgi HB, Mason SA, Jayatilaka D.

Acta Crystallogr C Struct Chem. 2014 Oct;70(Pt 10):949-52. doi: 10.1107/S2053229614019809. Epub 2014 Sep 28.

PMID:
25279594
22.

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.

Acta Crystallogr A Found Adv. 2014 Sep;70(Pt 5):483-98. doi: 10.1107/S2053273314012443. Epub 2014 Aug 30.

PMID:
25176996
23.

Modeling electron density distributions from X-ray diffraction to derive optical properties: constrained wavefunction versus multipole refinement.

Hickstein DD, Cole JM, Turner MJ, Jayatilaka D.

J Chem Phys. 2013 Aug 14;139(6):064108. doi: 10.1063/1.4817662.

PMID:
23947844
24.

An entropic mechanism of generating selective ion binding in macromolecules.

Thomas M, Jayatilaka D, Corry B.

PLoS Comput Biol. 2013;9(2):e1002914. doi: 10.1371/journal.pcbi.1002914. Epub 2013 Feb 28.

25.

"We are not being heard": Aboriginal perspectives on traditional foods access and food security.

Elliott B, Jayatilaka D, Brown C, Varley L, Corbett KK.

J Environ Public Health. 2012;2012:130945. doi: 10.1155/2012/130945. Epub 2012 Dec 31.

26.

How does overcoordination create ion selectivity?

Thomas M, Jayatilaka D, Corry B.

Biophys Chem. 2013 Feb;172:37-42. doi: 10.1016/j.bpc.2012.11.005. Epub 2012 Dec 4.

PMID:
23337473
27.

Structural investigation of MscL gating using experimental data and coarse grained MD simulations.

Deplazes E, Louhivuori M, Jayatilaka D, Marrink SJ, Corry B.

PLoS Comput Biol. 2012;8(9):e1002683. doi: 10.1371/journal.pcbi.1002683. Epub 2012 Sep 20.

28.
29.

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.

Angew Chem Int Ed Engl. 2012 Jul 2;51(27):6776-9. doi: 10.1002/anie.201200745. Epub 2012 May 29. No abstract available.

PMID:
22644673
30.

ExiFRET: flexible tool for understanding FRET in complex geometries.

Deplazes E, Jayatilaka D, Corry B.

J Biomed Opt. 2012 Jan;17(1):011005. doi: 10.1117/1.JBO.17.1.011005.

PMID:
22352639
31.

Intermolecular interactions and electrostatic properties of the β-hydroquinone apohost: implications for supramolecular chemistry.

Clausen HF, Chen YS, Jayatilaka D, Overgaard J, Koutsantonis GA, Spackman MA, Iversen BB.

J Phys Chem A. 2011 Nov 17;115(45):12962-72. doi: 10.1021/jp2041789. Epub 2011 Aug 3.

PMID:
21809888
32.

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.

J Phys Chem A. 2011 Nov 17;115(45):12715-32. doi: 10.1021/jp203677c. Epub 2011 Jul 22.

PMID:
21780784
33.

Testing the use of molecular dynamics to simulate fluorophore motions and FRET.

Deplazes E, Jayatilaka D, Corry B.

Phys Chem Chem Phys. 2011 Jun 21;13(23):11045-54. doi: 10.1039/c1cp20447e. Epub 2011 May 9.

PMID:
21556410
34.

Mapping the importance of four factors in creating monovalent ion selectivity in biological molecules.

Thomas M, Jayatilaka D, Corry B.

Biophys J. 2011 Jan 5;100(1):60-9. doi: 10.1016/j.bpj.2010.11.022.

35.

Picture change error correction of radon atom electron density.

Bučinský L, Biskupič S, Jayatilaka D.

J Chem Phys. 2010 Nov 7;133(17):174125. doi: 10.1063/1.3489351.

PMID:
21054024
36.

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.

Chemistry. 2010 Nov 15;16(43):12818-21. doi: 10.1002/chem.201002061. No abstract available.

PMID:
20886478
37.

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

Hudák M, Jayatilaka D, Perasínová L, Biskupic S, Kozísek J, Bucinský L.

Acta Crystallogr A. 2010 Jan;66(Pt 1):78-92. doi: 10.1107/S0108767309038744. Epub 2009 Dec 5.

PMID:
20029135
38.

Refractive indices for molecular crystals from the response of X-ray constrained Hartree-Fock wavefunctions.

Jayatilaka D, Munshi P, Turner MJ, Howard JA, Spackman MA.

Phys Chem Chem Phys. 2009 Sep 7;11(33):7209-18. doi: 10.1039/b906072c. Epub 2009 Jun 10.

PMID:
19672531
39.

Simulation of structure, orientation, and energy transfer between AlexaFluor molecules attached to MscL.

Corry B, Jayatilaka D.

Biophys J. 2008 Sep 15;95(6):2711-21. doi: 10.1529/biophysj.107.126243. Epub 2008 May 30.

40.

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

Jayatilaka D, Dittrich B.

Acta Crystallogr A. 2008 May;64(Pt 3):383-93. doi: 10.1107/S0108767308005709. Epub 2008 Apr 18.

PMID:
18421128
41.

Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces.

McKinnon JJ, Jayatilaka D, Spackman MA.

Chem Commun (Camb). 2007 Oct 7;(37):3814-6.

PMID:
18217656
42.

The predominant role of coordination number in potassium channel selectivity.

Thomas M, Jayatilaka D, Corry B.

Biophys J. 2007 Oct 15;93(8):2635-43. Epub 2007 Jun 15.

43.

Are intramolecular dynamic electron correlation effects detectable in X-ray diffraction experiments on molecular crystals?

Bytheway I, Chandler G, Figgis B, Jayatilaka D.

Acta Crystallogr A. 2007 Mar;63(Pt 2):135-45. Epub 2007 Feb 15.

PMID:
17301474
44.

Si-O bonded interactions in silicate crystals and molecules: a comparison.

Gibbs GV, Jayatilaka D, Spackman MA, Cox DF, Rosso KM.

J Phys Chem A. 2006 Nov 23;110(46):12678-83.

PMID:
17107120
45.

Effective molecular polarizabilities and crystal refractive indices estimated from x-ray diffraction data.

Whitten AE, Jayatilaka D, Spackman MA.

J Chem Phys. 2006 Nov 7;125(17):174505.

PMID:
17100452
46.

Bond length and local energy density property connections for non-transition-metal oxide-bonded interactions.

Gibbs GV, Spackman MA, Jayatilaka D, Rosso KM, Cox DF.

J Phys Chem A. 2006 Nov 9;110(44):12259-66.

PMID:
17078623
47.
48.
49.

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