Publications

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Key papers are in bold.

Please contact us for electronic reprints of any of these papers:

2019

• S.P. Thomas, A, Grosjean, G.R. Flematti, A. Karton, A.N. Sobolev, A.J. Edwards, R.O. Piltz, B.B. Iversen, G.A. Koutsantonis, M.A. Spackman, Angew. Chemie. Int. Ed., 2019, 58 ,in press:
  Investigation of an unusual crystal habit of hydrochlorothiazide reveals large polar enantiopure domains and a possible crystal nucleation mechanism
• M.W. Shi, S.P. Thomas, V.R. Hathwar, A.J. Edwards, R.O. Piltz, D. Jayatilaka, G.A. Koutsantonis, J. Overgaard, E. Nishibori, B.B. Iversen, M.A. Spackman, J. Am. Chem. Soc., 2019, 141 ,3965-3976:
  Measurement of Electric Fields Experienced by Urea Guest Molecules in the 18-Crown-6/Urea (1:5) Host-Guest Complex: An Experimental Reference Point for Electric-Field-Assisted Catalysis

2018

• M.A. Spackman, CrystEngComm, 2018, 20 ,5340-5347:
  Towards the use of experimental electron densities to estimate reliable lattice energies
• M.A. Spackman, Z. Kristallogr., 2018, 233 ,641-648:
  Intermolecular interactions in crystals of small unsubstituted cyclic ethers and substituted epoxides
• S.P. Thomas, P.R. Spackman, D. Jayatilaka, M.A. Spackman, J. Chem. Theor. Comput., 2018, 14 ,1614-1623:
  Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures
• S.P. Thomas, M.A. Spackman, Aust. J. Chem., 2018, 71 ,279-284:
  The polymorphs of ROY: A computational study of lattice energies and conformational energy differences
• M.I. Bruce, N.J. Head, B.W. Skelton, M.A. Spackman, A.H. White, Aust. J. Chem., 2018, 71 ,70-73:
  Tetraiodoallene, I2C=C=CI2 – the missing link between I2C=CI2 and I2C=C=C=CI2 – and the oxidation product, 2,2-diiodoacrylicacid, I2C=CH(CO2H)

2017

• C.F. Mackenzie, P.R. Spackman, D. Jayatilaka, M.A. Spackman, IUCrJ, 2017, 4 ,575-587:
  CrystalExplorer model energies and energy frameworks: Extension to metal coordination compounds, organic salts, solvates and open shell systems
• S.P. Thomas, M.W. Shi, G.A. Koutsantonis, D. Jayatilaka, A.J. Edwards, M.A. Spackman, Angew. Chem. Int. Ed., 2017, 56 ,8468-8472:
  The Elusive Structural Origin of Plastic Bending in Dimethyl Sulfone Crystals with Quasi-isotropic Crystal Packing
• E. Eikeland, M.K. Thomsen, J. Overgaard, M.A. Spackman, B.B. Iversen, Cryst. Growth Des., 2017, 17 ,3834–3846:
  Intermolecular Interaction Energies in Hydroquinone Clathrates at High Pressure
• A.J. Edwards, C.F. Mackenzie, P.R. Spackman, D. Jayatilaka, M.A. Spackman, Faraday Discuss., 2017, 203 ,93-112:
  Intermolecular interactions in molecular crystals: What's in a name?
• M.W. Shi, S.G. Stewart, A.N. Sobolev, B. Dittrich, T. Schirmeister, P. Luger, M. Hesse, Y.-S. Chen, P.R. Spackman, M.A. Spackman, S. Grabowsky, J. Phys. Org. Chem., 2017, 30 ,e3683:
  Approaching an experimental electron-density model of the biologically active trans-epoxysuccinyl amide group - substituent effects vs. crystal packing

2016

• M.W. Shi, L.-J. Yu, S.P. Thomas, A. Karton, M.A. Spackman, CrystEngComm, 2016, 18 ,8653-8663:
  Geometries, interaction energies and complexation free energies of 18-crown-6 with neutral molecules
• E. Eikeland, M.K. Thomsen, S.R. Madsen, J. Overgaard, M.A. Spackman, B.B. Iversen, Chem. Eur. J., 2016, 22 ,4061-4069:
  Structural Collapse of the Hydroquinone-Formic Acid Clathrate: A Pressure-Medium-Dependent Phase Transition
• E. Eikeland, M.A. Spackman, B.B. Iversen, Cryst. Growth Des., 2016, 16 ,6858-6866:
  Quantifying Host–Guest Interaction Energies in Clathrates of Dianin’s Compound
• D. Dey, S.P. Thomas, M.A. Spackman, D. Chopra, Chem. Commun., 2016, 52 ,2141-2144:
  'Quasi-isostructural polymorphism' in molecular crystals: inputs from interaction hierarchy and energy frameworks
• D. Dey, S. Bandary, S.P. Thomas, M.A. Spackman, D. Chopra, Phys. Chem. Chem. Phys., 2016, 18 ,31811-31820:
  Energy frameworks and a topological analysis of the supramolecular features in in situ cryocrystallized liquids: tuning the weak interaction landscape via fluorination

2015

• M.W. Shi, S.P. Thomas, G.A. Koutsantonis, M.A. Spackman, Cryst. Growth Des., 2015, 15 ,5892-5900:
  Supramolecular Recognition and Energy Frameworks in Host–Guest Complexes of 18-Crown-6 and Sulfonamides
• M.A. Spackman, Cryst. Growth Des., 2015, 15 ,5624-5628:
  How Reliable Are Intermolecular Interaction Energies Estimated from Topological Analysis of Experimental Electron Densities?
• M.W. Shi, A.N. Sobolev, T. Schirmeister, B. Engels, T.C. Schmidt, P. Luger, S. Mebs, B. Dittrich, Y.S. Chen, J.M. Bak, D. Jayatilaka, C.S. Bond, M.J. Turner, S.G. Stewart, M.A. Spackman, S. Grabowsky, New J. Chem., 2015, 39 ,1628-1633:
  Electrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: the case of loxistatin acid (E64c)
• M.J. Turner, S.P. Thomas, M.W. Shi, D. Jayatilaka, M.A. Spackman, Chem. Commun., 2015, 51 ,3735-3738:
  Energy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystals

2014

• M.J. Turner, S. Grabowsky, D. Jayatilaka, M.A. Spackman, J. Phys. Chem. Lett., 2014, 5 ,4249-4255:
  Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals
• J.J. Lee, A.N. Sobolev, M.J. Turner, R.O. Fuller, B.B. Iversen, G.A. Koutsantonis, M.A. Spackman, Cryst. Growth Des., 2014, 14 ,1296-1306:
  Molecular imprisonment: Host response to guest location, orientation and dynamics in clathrates of Dianin's compound

2013

• M.Ø. Filsoe, M.J. Turner, G.V. Gibbs, S.J. Adams, M.A. Spackman, B.B. Iversen, Chem. Eur. J., 2013, 19 ,15535-15544:
  Visualizing Li-ion migration pathways in battery materials
• M.A. Spackman, Phys. Scr., 2013, 87 ,048103:
  Molecules in crystals
• A. Nemkevich, M.A. Spackman, B. Corry, Chem. Eur. J., 2013, 19 ,2676-2684:
  Simulations of guest transport in clathrates of Dianin's compound and hydroquinone

2012

• M.R.V. Jørgensen, I. Skovsen, H.F. Clausen, J.L. Mi, M. Christensen, E. Nishibori, M.A. Spackman, B.B. Iversen, Inorg. Chem., 2012, 51 ,1916–1924:
  Application of Atomic Hirshfeld Surface Analysis to Intermetallic Systems: Is Mn in Cubic CeMnNi4 a Thermoelectric Rattler atom?
• S. Kastbjerg, C.A. Uvarov, S.M. Kauzlarich, Y.S. Chen, E. Nishibori, M.A. Spackman, B.B. Iversen, Dalton Trans., 2012, 41 ,10347-10353:
  Crystal structure and chemical bonding of the intermetallic Zintl phase Yb11AlSb9
• J.M. Cole, P.G. Waddell, D. Jayatilaka, Cryst. Growth Des., 2012, 12 ,2277–2287:
  Solid-State Dilution of Dihydroxybenzophenones with 4,13-Diaza-18-crown-6 for Photocrystallographic Studies
• S. Grabowsky, P.M. Dean, B.W. Skelton, A.N. Sobolev, M.A. Spackman, A.H. White, CrystEngComm, 2012, 14 ,1083-1093:
  Crystal packing in the 2-R,4-oxo-{1,3-a/b}-naphthodioxanes – Hirshfeld surface analysis and melting point correlation
• A. Nemkevich, B. Corry, M.A. Spackman, Phys. Chem. Chem. Phys., 2012, 14 ,1570-1572:
  Computational study of methyl group dynamics in the hydroquinone clathrate of acetonitrile
• A. Lemmerer, J. Bernstein, M.A. Spackman, Chem. Commun., 2012, 48 ,1883-1885:
  Supramolecular polymorphism of the 1 : 1 molecular salt (adamantane-1-carboxylate-3,5,7-tricarboxylic acid)·(hexamethylenetetraminium). A “failed” crystal engineering attempt
• R.O. Fuller, C.S. Griffith, G.A. Koutsantonis, K.M. Lapere, B.W. Skelton, M.A. Spackman, A.H. White, D.A. Wild, CrystEngComm, 2012, 14 ,804-811:
  Supramolecular interactions between hexabromoethane and cyclopentadienyl ruthenium bromides: Halogen bonding or electrostatic organisation?
• R.O. Fuller, C.S. Griffith, G.A. Koutsantonis, K.M. Lapere, B.W. Skelton, M.A. Spackman, A.H. White, D.A. Wild, CrystEngComm, 2012, 14 ,812-818:
  Seemingly simple group 8 cyclopentadienyl dicarbonyl metal halides: From little things, interesting things grow

2011

• A. Nemkevich, M.A. Spackman, B. Corry, J. Am. Chem. Soc., 2011, 133 ,18880-18888:
  Mechanism of concerted hydroxyl reorientation in clathrates of Dianin’s compound and hydroquinone
• H.F. Clausen, Y.S. Chen, D. Jayatilaka, J. Overgaard, G.A. Koutsantonis, M.A. Spackman, B.B. Iversen, J. Phys. Chem. A, 2011, 115 ,12962-12972:
  Intermolecular Interactions and Electrostatic Properties of the β-Hydroquinone Apohost: Implications for Supramolecular Chemistry
• S. Kastbjerg, C.A. Uvarov, S.M. Kauzlarich, E. Nishibori, M.A. Spackman, B.B. Iversen, Chem. Mater., 2011, 23 ,3723-3730:
  Multi-temperature synchrotron powder X-ray diffraction study and Hirshfeld surface analysis of chemical bonding in the thermoelectric Zintl phase Yb14MnSb11
• J.J. Lee, R.O. Fuller, A.N. Sobolev, H.F. Clausen, J. Overgaard, G.A. Koutsantonis, B.B. Iversen, M.A. Spackman, Chem. Commun., 2011, 47 ,2029-2031:
  Temperature-dependent crystal structure of the isopropanol clathrate of Dianin's compound
• M.J. Turner, J.J. McKinnon, D. Jayatilaka, M.A. Spackman, CrystEngComm, 2011, 13 ,1804-1813:
  Visualisation and characterisation of voids in crystalline materials

2010

• I. Skovsen, M. Christensen, H.F. Clausen, J. Overgaard, M.A. Spackman, C. Stiewe, T. Desgupta, E. Mueller, B.B. Iversen, Inorg. Chem., 2010, 49 ,9343–9349:
  Synthesis, crystal structure, atomic Hirshfeld surfaces and physical properties of hexagonal CeMnNi4
• H.F. Clausen, M.S. Chevalier, M.A. Spackman, B.B. Iversen, New. J. Chem., 2010, 34 ,193-199:
  Three new co-crystals of hydroquinone: crystal structures and Hirshfeld surface analysis of intermolecular interactions
• M.N. Gandy, M.J. McIldowie, B.W. Skelton, J.M. Brotchie, G.A. Koutsantonis, M.A. Spackman, M.J. Piggott, J. Pharm. Sci., 2010, 99 ,234-245:
  Physical and crystallographic characterisation of the mGlu5 antagonist, MTEP, and its monohydrochloride

2009

• A.D. Martin, A.N. Sobolev, M.A. Spackman, C.L. Raston, Cryst. Growth Des., 2009, 9 ,3759-3764:
  Variable Intercalation of Calcium Ions in Bilayers of Partially Deprotonated p-Phosphonic Acid Calix(4)arene
• R.D. Poulsen, J. Overgaard, A. Schulman, C. Østergaard, C.A. Murillo, M.A. Spackman, B.B. Iversen, J. Am. Chem. Soc., 2009, 131 ,7580-7591:
  Effects of Weak Intermolecular Interactions On The Molecular Isomerism Of Tricobalt Metal Chains
• J.M. Harrowfield, G.A. Koutsantonis, G.L. Nealon, B.W. Skelton, M.A. Spackman, CrystEngComm, 2009, 11 ,249-253:
  Proton switching of polarity in metalloamphiphile crystals
• M.A. Spackman, D. Jayatilaka, CrystEngComm, 2009, 11 ,19-32:
  Hirshfeld surface analysis

2008

• A.L. Rohl, M. Moret, W. Kaminsky, K. Claborn, J.J. McKinnon, B. Kahr, Cryst. Growth Des., 2008, 8 ,4517–4525:
  Hirshfeld Surfaces Identify Inadequacies in Computations of Intermolecular Interactions in Crystals: Pentamorphic 1,8-Dihydroxyanthraquinone
• M.A. Spackman, J.J. McKinnon, D. Jayatilaka, CrystEngComm, 2008, 10 ,377-388:
  Electrostatic potentials mapped on Hirshfeld surfaces provide direct insight into intermolecular interactions in crystals
• P.A. Wood, J.J. McKinnon, S. Parsons, E. Pidcock, M.A. Spackman, CrystEngComm, 2008, 10 ,368-376:
  Analysis of the compression of molecular crystal structures using Hirshfeld surfaces
• P. Munshi, B.W. Skelton, J.J. McKinnon, M.A. Spackman, CrystEngComm, 2008, 10 ,197-206:
  Polymorphism in 3-methyl-4-methoxy-4´-nitrostilbene (MMONS), a highly active NLO material

2007

• F.P.A. Fabbiani, L.T.Byrne, M.A, Spackman, J.J. McKinnon, CrystEngComm, 2007, 9 ,728 - 731:
  Solvent inclusion in the structural voids of form II carbamazepine: single-crystal X-ray diffraction, NMR spectroscopy and Hirshfeld surface analysis

• A.Parkin, G.Barr, W.Dong, C.J. Gilmore, D.Jayatilaka, J.J. McKinnon, M.A. Spackman and C.C. Wilson, CrystEngComm, 2007, 9 ,648 - 652:
  Comparing entire crystal structures: structural genetic fingerprinting

• J.J. McKinnon, D. Jayatilaka, M.A. Spackman, Chem Commun., 2007 ,3814 - 3816:
  Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces

• T.E. Clark, M.Makha, J.J. McKinnon, A.N. Sobolev, M.A. Spackman and C.L. Raston, CrystEngComm, 2007, 9 ,566 - 569:
  Variable temperature Hirshfeld surface analysis of interdigitated calix[6]arene bearing O-alkyl C18 linear chains

• J.J. McKinnon, F.P.A. Fabbiani, M.A. Spackman, Cryst. Growth Des., 2007, 7 ,755-769:
  Comparison of Polymorphic Molecular Crystal Structures through Hirshfeld Surface Analysis

• M. Makha, J.J. McKinnon, A.N. Sobolev, M.A. Spackman, C.L. Raston, Chem. Eur. J., 2007, 13 ,3907 - 3912:
  Controlling the Confinement and Alignment of Fullerene C70 in para-Substituted Calix[5]arenes

2006 and earlier

• A.E. Whitten, C.J. Radford, J.J. McKinnon, M.A. Spackman, J. Chem. Phys., 2006, 124 ,074106:
  Dipole and quadrupole moments of molecules in crystals: A novel approach based on integration over Hirshfeld surfaces

• J.J. McKinnon, M.A. Spackman, A.S. Mitchell, Acta Cryst. B, 2004, 60 ,627-668:
  Novel tools for visualizing and exploring intermolecular interactions in molecular crystals

• M.A. Spackman, J.J. McKinnon, CrystEngComm, 2002, 4 ,378-392:
  Fingerprinting Intermolecular Interactions in Molecular Crystals

• J.J. McKinnon, A.S. Mitchell, M.A. Spackman, Chem. Commun., 1998 ,2071-2072:
  Visualising intermolecular interactions in crystals: naphthalene vs. terephthalic acid

• J.J. McKinnon, M.A. Spackman, A.S. Mitchell, Chem. Eur. J., 1998, 4 ,2136-2141:
  Hirshfeld surfaces: A new tool for visualising and exploring molecular crystals

• M.A. Spackman, P.G. Byrom, Chem. Phys. Lett., 1997, 267 ,215-220:
  A novel definition of a molecule in a crystal