Dylan Jayatilaka

Prof., Dr, BSc W.Aust., PhD Camb.

  • The University of Western Australia (M313), 35 Stirling Highway, Room 430, Bayliss Building, Perth campus

    6009 Perth

    Australia

  • 7376 Citations
  • 32 h-Index
1994 …2020

Research output per year

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Personal profile

Biography

Dylan Jayatilaka completed his Bachelor of Science with Honours in Chemical Physics at The University of Western Australia.

He completed and PhD at Cambridge University in the United Kingdom in Theoretical Chemistry under the supervision of Nicholas Handy.

Thereafter he was a National Research Council (USA) Research Fellow at the NASA Ames research center, and he was an Australian Research Council QE-II Research Fellow, and an Australian Research Council Sebnior Fellow.

Dylan Jayatilaka has been a visiting researcher at the Ecole National Superieure in Paris, and the Universite Henri Poincare (Now Universite de Lorraine), the University of Bremen Germany, and the University of Bern in Switzerland.

Dylan Jayatilaka was appointed at UWA in 2001.

Research interests

I am a quantum chemist and crystallographer with interests in all aspects of theoretical and computational chemistry, but especially quantum chemistry and crystallography. A synopsis of my background follows.

My PhD was concerned with the calculation of higher analytical derivatives of the Hartree-Fock molecular energy and properties, and I programmed the only existing analytical implementation of the fourth derivatives of the Hartree-Fock energy. Such energy and property derivatives may be used to obtain anharmonic corrections to vibrational energy trransition, vibrational intensities, and various other constants - such perturbation calculations are now known as VPT2.

During my postdoctoral work at NASA I developed the Z-averaged perturbation theory and coupled cluster theory which imposes restricted symmetry on the required equations with closed-shell cost.

After returning to UWA, my interests turned to X-ray and polarised neutron diffraction. With Dr. Daniel Grimwood, my first Ph.D. student,  presented the first "experimentally" determined wavefunction constrained to reproduce the X-ray diffraction experiment. Later, with Dr. Birger Dittrich, I developed the Hirshfeld atom refinement (HAR) method and in a series of papers with co-authors, demonstrated that it is able to obtain hydrogen atom positions and ADPs in agreement with neutron diffraction measurements. This has spawned the field of "Quantum Crystallography". With Prof. Peiro Macchi, I was chair for the inaugural school in Quantum Crystallography at Erice in 2018.

I have spent much time working with Professor Mark Spackman, developing the very popular CrystalExplorer program for visualising decorated Hirshfeld Surfaces, crystal voids. Images from this program are widely seen in the IUCr journals. Also with Spackman, I have developed an efficient four-term physically-based method for calculating molecular interaction energies in crystals which is amongst the fastest and ost accurate currently available.

With Ben Corry I was involved in developing methods to model hydrated ions in ion channel proteins, and methods to model Forster resonance energy transfer (FRET).

 

Current projects

Currently, with my students, I am developing methods for qualitative understanding of chemical bonding, the Roby-Gould method; and I am extending the quantum crystallographic methods (such as Hirshfeld atom refinement) to work in a robust an automatic way on all standard diffractometers, as well as making advances to perform quantum crystallographyic refinements on proteins.

Teaching overview

CHEM3307 Chemistry of Reactions (Unit Co-ordinator)
CHEM3306Chemistry Beyond the Laboratory

Research expertise keywords

  • Theoretical and computational chemistry
  • Quantum chemistry
  • Crystal structure analysis
  • X-ray diffraction
  • Neutron diffraction
  • Scientific computing
  • Numerical analysis
  • Data analysis
  • Fortran programming

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Research Output

fragHAR: towards ab initio quantum crystallographic X-ray structure refinement for polypeptides and proteins

Bergmann, J., Davidson, M., Oksanen, E., Ryde, U. & Jayatilaka, D., Mar 2020, In : IUCrJ. 7, Part 2

Research output: Contribution to journalArticle

Open Access
  • 35 Downloads (Pure)

    Hydrogen atoms in bridging positions from quantum crystallographic refinements: Influence of hydrogen atom displacement parameters on geometry and electron density

    Malaspina, L. A., Hoser, A. A., Edwards, A. J., Woińska, M., Turner, M. J., Price, J. R., Sugimoto, K., Nishibori, E., Bürgi, H. B., Jayatilaka, D. & Grabowsky, S., 28 Jul 2020, In : CrystEngComm. 22, 28, p. 4778-4789 12 p.

    Research output: Contribution to journalArticle

    Open Access
  • Post-Hartree-Fock methods for Hirshfeld atom refinement: are they necessary? Investigation of a strongly hydrogen-bonded molecular crystal

    Wieduwilt, E. K., Macetti, G., Malaspina, L. A., Jayatilaka, D., Grabowsky, S. & Genoni, A., 5 Jun 2020, In : Journal of Molecular Structure. 1209, 127934.

    Research output: Contribution to journalArticle

  • 1 Citation (Scopus)

    Bridging Crystal Engineering and Drug Discovery by Utilizing Intermolecular Interactions and Molecular Shapes in Crystals

    Spackman, P. R., Yu, L. J., Morton, C. J., Parker, M. W., Bond, C. S., Spackman, M. A., Jayatilaka, D. & Thomas, S. P., 6 Aug 2019, In : Angewandte Chemie - International Edition.

    Research output: Contribution to journalArticle

  • 2 Citations (Scopus)

    Comment on "Inter/Intramolecular Bonds in TH5+ (T = C/Si/Ge): H-2 as Tetrel Bond Acceptor and the Uniqueness of Carbon Bonds"

    Susli, M., Alhameedi, K. & Jayatilaka, D., 24 Oct 2019, In : Journal of Physical Chemistry A. 123, 42, p. 9242-9243 2 p.

    Research output: Contribution to journalEditorial

    1 Citation (Scopus)

    Projects