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Dylan Jayatilaka
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Hirshfeld surface analysis
MA Spackman, D Jayatilaka
CrystEngComm 11 (1), 19-32, 2009
67502009
CrystalExplorer17
MJ Turner, JJ McKinnon, SK Wolff, DJ Grimwood, PR Spackman, ...
The University of Western Australia 108, 76730, 2017
6144*2017
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
26942021
Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces
JJ McKinnon, D Jayatilaka, MA Spackman
Chemical Communications, 3814-3816, 2007
20952007
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
10862017
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
9742008
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
6332015
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
5732007
Visualisation and characterisation of voids in crystalline materials
MJ Turner, JJ McKinnon, D Jayatilaka, MA Spackman
CrystEngComm 13 (6), 1804-1813, 2011
5142011
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
4822014
CrystalExplorer17, University of Western Australia, 2017
MJ Turner, JJ McKinnon, SK Wolff, DJ Grimwood, PR Spackman, ...
4172017
Tonto: a fortran based object-oriented system for quantum chemistry and crystallography
D Jayatilaka, DJ Grimwood
International Conference on Computational Science, 142-151, 2003
2822003
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
2801990
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
2792016
Hirshfeld atom refinement
SC Capelli, HB Bürgi, B Dittrich, S Grabowsky, D Jayatilaka
IUCrJ 1 (5), 361-379, 2014
2522014
Accurate crystal structures and chemical properties from NoSpherA2
F Kleemiss, OV Dolomanov, M Bodensteiner, N Peyerimhoff, L Midgley, ...
Chemical Science 12 (5), 1675-1692, 2021
2352021
Wavefunctions derived from experiment. I. Motivation and theory
D Jayatilaka, DJ Grimwood
Acta Crystallographica Section A: Foundations of Crystallography 57 (1), 76-86, 2001
2312001
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
2242008
Open‐shell coupled‐cluster theory
D Jayatilaka, TJ Lee
The Journal of chemical physics 98 (12), 9734-9747, 1993
2231993
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
2012018
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