Dylan Jayatilaka
Title
Cited by
Cited by
Year
CrystalExplorer17
MJ Turner, JJ McKinnon, SK Wolff, DJ Grimwood, PR Spackman, ...
The University of Western Australia, 2017
3899*2017
Hirshfeld surface analysis
MA Spackman, D Jayatilaka
CrystEngComm 11 (1), 19-32, 2009
36182009
Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces
JJ McKinnon, D Jayatilaka, MA Spackman
Chemical Communications, 3814-3816, 2007
10472007
Electrostatic potentials mapped on Hirshfeld surfaces provide direct insight into intermolecular interactions in crystals
MA Spackman, JJ McKinnon, D Jayatilaka
CrystEngComm 10 (4), 377-388, 2008
6462008
CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems
CF Mackenzie, PR Spackman, D Jayatilaka, MA Spackman
IUCrJ 4 (5), 575-587, 2017
3642017
Comparing entire crystal structures: structural genetic fingerprinting
A Parkin, G Barr, W Dong, CJ Gilmore, D Jayatilaka, JJ McKinnon, ...
CrystEngComm 9 (8), 648-652, 2007
3482007
Energy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystals
MJ Turner, SP Thomas, MW Shi, D Jayatilaka, MA Spackman
Chemical Communications 51 (18), 3735-3738, 2015
2862015
Visualisation and characterisation of voids in crystalline materials
MJ Turner, JJ McKinnon, D Jayatilaka, MA Spackman
CrystEngComm 13 (6), 1804-1813, 2011
2342011
Accurate and efficient model energies for exploring intermolecular interactions in molecular crystals
MJ Turner, S Grabowsky, D Jayatilaka, MA Spackman
The journal of physical chemistry letters 5 (24), 4249-4255, 2014
2302014
Ab initio calculation of anharmonic constants for a transition state, with application to semiclassical transition state tunneling probabilities
WH Miller, R Hernandez, NC Handy, D Jayatilaka, A Willetts
Chemical physics letters 172 (1), 62-68, 1990
2271990
Tonto: a fortran based object-oriented system for quantum chemistry and crystallography
D Jayatilaka, DJ Grimwood
International Conference on Computational Science, 142-151, 2003
1812003
Wavefunctions derived from experiment. I. Motivation and theory
D Jayatilaka, DJ Grimwood
Acta Crystallographica Section A: Foundations of Crystallography 57 (1), 76-86, 2001
1812001
Open‐shell coupled‐cluster theory
D Jayatilaka, TJ Lee
The Journal of chemical physics 98 (12), 9734-9747, 1993
1781993
Higher analytic derivatives. IV. Anharmonic effects in the benzene spectrum
PE Maslen, NC Handy, RD Amos, D Jayatilaka
The Journal of chemical physics 97 (6), 4233-4254, 1992
1781992
CrystalExplorer17, University of Western Australia, 2017
MJ Turner, JJ McKinnon, SK Wolff, DJ Grimwood, PR Spackman, ...
163
An open-shell restricted Hartree—Fock perturbation theory based on symmetric spin orbitals
TJ Lee, D Jayatilaka
Chemical physics letters 201 (1-4), 1-10, 1993
1501993
X-ray structure refinement using aspherical atomic density functions obtained from quantum-mechanical calculations
D Jayatilaka, B Dittrich
Acta Crystallographica Section A: Foundations of Crystallography 64 (3), 383-393, 2008
1342008
Hirshfeld atom refinement
SC Capelli, HB Bürgi, B Dittrich, S Grabowsky, D Jayatilaka
IUCrJ 1 (5), 361-379, 2014
1332014
Anharmonic vibrational properties of CH2F2 : A comparison of theory and experiment
RD Amos, NC Handy, WH Green, D Jayatilaka, A Willetts, P Palmieri
The Journal of chemical physics 95 (11), 8323-8336, 1991
1331991
Anharmonic corrections to vibrational transition intensities
A Willetts, NC Handy, WH Green, D Jayatilaka
Journal of Physical Chemistry 94 (14), 5608-5616, 1990
1331990
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