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Dylan Jayatilaka
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Hirshfeld surface analysis
MA Spackman, D Jayatilaka
CrystEngComm 11 (1), 19-32, 2009
59702009
CrystalExplorer17
MJ Turner, JJ McKinnon, SK Wolff, DJ Grimwood, PR Spackman, ...
The University of Western Australia 108, 76730, 2017
5756*2017
Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces
JJ McKinnon, D Jayatilaka, MA Spackman
Chemical Communications, 3814-3816, 2007
18352007
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
16972021
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
9122008
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
8872017
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
5552015
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
5322007
Visualisation and characterisation of voids in crystalline materials
MJ Turner, JJ McKinnon, D Jayatilaka, MA Spackman
CrystEngComm 13 (6), 1804-1813, 2011
4212011
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
4102014
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
2651990
Tonto: a fortran based object-oriented system for quantum chemistry and crystallography
D Jayatilaka, DJ Grimwood
International Conference on Computational Science, 142-151, 2003
2602003
CrystalExplorer17, University of Western Australia, 2017
MJ Turner, JJ McKinnon, SK Wolff, DJ Grimwood, PR Spackman, ...
2592017
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
2402016
Hirshfeld atom refinement
SC Capelli, HB Bürgi, B Dittrich, S Grabowsky, D Jayatilaka
IUCrJ 1 (5), 361-379, 2014
2242014
Wavefunctions derived from experiment. I. Motivation and theory
D Jayatilaka, DJ Grimwood
Acta Crystallographica Section A: Foundations of Crystallography 57 (1), 76-86, 2001
2212001
Open‐shell coupled‐cluster theory
D Jayatilaka, TJ Lee
The Journal of chemical physics 98 (12), 9734-9747, 1993
2151993
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
1982008
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
1911992
Accurate lattice energies for molecular crystals from experimental crystal structures
SP Thomas, PR Spackman, D Jayatilaka, MA Spackman
Journal of Chemical Theory and Computation 14 (3), 1614-1623, 2018
1682018
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