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Dylan Jayatilaka
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CrystalExplorer17
MJ Turner, JJ McKinnon, SK Wolff, DJ Grimwood, PR Spackman, ...
The University of Western Australia 108, 76730, 2017
4879*2017
Hirshfeld surface analysis
MA Spackman, D Jayatilaka
CrystEngComm 11 (1), 19-32, 2009
45552009
Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces
JJ McKinnon, D Jayatilaka, MA Spackman
Chemical Communications, 3814-3816, 2007
13342007
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
7622008
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
5572017
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
4192007
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
3992015
CrystalExplorer: A program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals
PR Spackman, MJ Turner, JJ McKinnon, SK Wolff, DJ Grimwood, ...
Journal of Applied Crystallography 54 (3), 1006-1011, 2021
3762021
CrystalExplorer17, University of Western Australia, 2017
MJ Turner, JJ McKinnon, SK Wolff, DJ Grimwood, PR Spackman, ...
3692017
Visualisation and characterisation of voids in crystalline materials
MJ Turner, JJ McKinnon, D Jayatilaka, MA Spackman
CrystEngComm 13 (6), 1804-1813, 2011
2992011
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
2922014
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
2491990
Tonto: a fortran based object-oriented system for quantum chemistry and crystallography
D Jayatilaka, DJ Grimwood
International Conference on Computational Science, 142-151, 2003
2192003
Wavefunctions derived from experiment. I. Motivation and theory
D Jayatilaka, DJ Grimwood
Acta Crystallographica Section A: Foundations of Crystallography 57 (1), 76-86, 2001
2052001
Open‐shell coupled‐cluster theory
D Jayatilaka, TJ Lee
The Journal of chemical physics 98 (12), 9734-9747, 1993
1921993
Hydrogen atoms can be located accurately and precisely by x-ray crystallography
M Woińska, S Grabowsky, PM Dominiak, K Woźniak, D Jayatilaka
Science advances 2 (5), e1600192, 2016
1892016
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
1801992
Hirshfeld atom refinement
SC Capelli, HB Bürgi, B Dittrich, S Grabowsky, D Jayatilaka
IUCrJ 1 (5), 361-379, 2014
1702014
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
1672008
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
1541993
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Articles 1–20