Jayatilaka, Dylan - University of Western Australia - School of Chemistry and Biochemistry

研究领域

Theoretical and computational chemistry

近期论文

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Jayatilaka, D. 2012, Using Wavefunctions to Get More Information Out of Diffraction Experiments in Modern Charge - Density Analysis, Springer , 10.1007/978-90-481-3836-4 Detail Spackman, P.R., Thomas, S.P., Jayatilaka, D. 2016, 'High throughput profiling of molecular shapes in crystals', Scientific Reports, 6, Detail Spackman, P.R., Jayatilaka, D., Karton, A. 2016, 'Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures', Journal of Chemical Physics, 145, 10, Detail Bucinský, L., Jayatilaka, D., Grabowsky, S. 2016, 'Importance of relativistic effects and electron correlation in structure factors and electron density of diphenyl mercury and triphenyl bismuth', Journal of Physical Chemistry A, 120, 33, pp. 6650-6669. Detail Bultinck, P., Jayatilaka, D., Cárdenas, C. 2015, 'A problematic issue for atoms in molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties', Computational and Theoretical Chemistry, 1053, pp. 106-111. Detail Turner, M.J., Thomas, S.P., Shi, M.W., Jayatilaka, D., Spackman, M.A. 2015, 'Energy frameworks: Insights into interaction anisotropy and the mechanical properties of molecular crystals', Chemical Communications, 51, 18, pp. 3735-3738. Detail Shi, M.W., Sobolev, A.N., Schirmeister, T., Engels, B., Schmidt, T.C., Luger, P., Mebs, S., Dittrich, B., Chen, Y., Bak, J.M., Jayatilaka, D., Bond, C.S., Turner, M.J., Stewart, S.G., Spackman, M.A., Grabowsky, S. 2015, 'Electrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: The case of loxistatin acid (E64c)', New Journal of Chemistry, 39, pp. 1628-1633. Detail Bucinský, L., Malcek, M., Biskupic, S., Jayatilaka, D., Büchel, G.E., Arion, V.B. 2015, 'Spin contamination analogy, Kramers pairs symmetry and spin density representations at the 2-component unrestricted Hartree-Fock level of theory', Computational and Theoretical Chemistry, 1065, pp. 27-41. Detail Thomas, S.P., Jayatilaka, D., Guru Row, T.N. 2015, 'S?O chalcogen bonding in sulfa drugs: Insights from multipole charge density and X-ray wavefunction of acetazolamide', Physical Chemistry Chemical Physics, 17, 38, pp. 25411-25420. Detail Bucinský, L., Kucková, L., Malcek, M., Kožíšek, J., Biskupic, S., Jayatilaka, D., Büchel, G.E., Arion, V.B. 2014, 'Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points', Chemical Physics, 438, pp. 37-47. Detail Woinska, M., Jayatilaka, D., Spackman, M.A., Edwards, A.J., Dominiak, P.M., Wozniak, K.W., Nishibori, E., Sugimoto, K., Grabowsky, S. 2014, 'Hirshfeld atom refinement for modelling strong hydrogen bonds', Acta Crystallographica. Section A, 70, 5, pp. 483-498. Detail Turner, M.J., Grabowsky, S., Jayatilaka, D., Spackman, M.A. 2014, 'Accurate and efficient model energies for exploring intermolecular interactions in molecular crystals', JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 24, pp. 4249-4255. Detail Capelli, S.C, Bürgi, H-B, Dittrich, B, Grabowsky, S., Jayatilaka, D. 2014, 'Hirshfeld atom refinement', IUCrJ, 1, pp. 361-379. Detail Grabowsky, S., Jayatilaka, D., Fink, R.F., Schirmeister, T., Engels, B. 2013, 'Can experimental electron-density studies be used as a tool to predict biologically relevant properties of low-molecular weight enzyme ligands?', Zeitschrift fur Anorganische und Allgemeine Chemie, 639, 11, pp. 1905-1921. Detail Hickstein, D.D., Cole, J.M., Turner, M.J., Jayatilaka, D. 2013, 'Modeling electron density distributions from X-ray diffraction to derive optical properties: Constrained wavefunction versus multipole refinement', Journal of Chemical Physics, 139, pp. 064108-1 - 064108-14. Detail Malcek, M., Bucinský, L., Biskupic, S., Jayatilaka, D. 2013, 'The quasirelativistic contact interaction and effective electron and spin densities at the nucleus: A model based on weighting the electron density with the finite Gaussian nucleus model', Chemical Physics Letters, 580, pp. 152-159. Detail Thomas, M., Jayatilaka, D., Corry, B. 2013, 'How does overcoordination create ion selectivity?', Biophysical Chemistry, 172, pp. 37-42. Detail Thomas, M., Jayatilaka, D., Corry, B. 2013, 'An Entropic Mechanism of Generating Selective Ion Binding in Macromolecules', PLoS Computational Biology, 9, 2, pp. 9pp. Detail Ch?cinska, L., Morgenroth, W., Paulmann, C., Jayatilaka, D., Dittrich, B. 2013, 'A comparison of electron density from Hirshfeld-atom refinement, X-ray wavefunction refinement and multipole refinement on three urea derivatives', CrystEngComm, 15, pp. 2084-2090. Detail Grabowsky, S., Luger, P., Buschmann, J., Schneider, T., Schirmeister, T., Sobolev, A.N., Jayatilaka, D. 2012, 'The Significance of Ionic Bonding in Sulfur Dioxide: Bond Orders from X-ray Diffraction Data', ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 51, pp. 6776-6779. Detail