Mark Spackman

Professor, BSc PhD W.Aust., FRACI

  • The University of Western Australia (M310), 35 Stirling Highway, Room 411, Bayliss Building, Perth campus

    6009 Crawley


  • 6424 Citations
  • 29 h-Index
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Personal profile


Mark Spackman received his BSc in chemical physics (1976) and PhD in theoretical chemistry (1980) from the University of Western Australia. After several years of postdoctoral studies he was appointed at the University of New England in 1987. Promoted to Professor in 1999, he has served terms as Convenor of Chemistry and Head of School at the University of New England. In 2003 he was awarded a five-year ARC Australian Professorial Fellowship (2004-2008), enabling him to focus full-time on his research for an extended period, and in 2004 he was appointed at the University of Western Australia.

Professor Spackman is active in a national and international professional capacity. He has been Secretary (1995-1997) and President (2001-2003) of the Society of Crystallographers in Australia & New Zealand, a member of the Australian Academy of Science National Committee for Crystallography (1994-2004, 2008-2011), and was a past member (1993-1998) and Chair (1999-2002) of the International Union of Crystallography Commission on Charge, Spin and Momentum Densities. He has also served as a member of the Australian Research Council Expert Advisory Committee on Physics, Chemistry and Geoscience (2002-2003) and is currently a Co-Editor of Acta Crystallographica Section B.

Professor Spackman has delivered numerous invited research lectures at recent international conferences: 20th Congress and General Assembly of the IUCr, Florence, Italy (2005); meeting of the British Crystallographic Association, Lancaster, UK (2006); Gordon Research Conference on Electron Distributions and Chemical Bonding, Massachusetts, USA (2007); ECDMV - 5th European Charge Density Meeting, Gravedona, Italy (2008); 21st Congress and General Assembly of the IUCr, Osaka, Japan (2008).

Roles and responsibilities

Prof. Spackman is currently Head of the School of Chemistry & Biochemistry

Funding overview

ARC Discovery Grant and Australian Professorial Fellowship 2004-2008
ARC Discovery Grant 2008-2010, with Dr George Koutsantonis and Prof Bo lversen (Aarhus University, Denmark)
ARC Linkage International Grant 2008-2009, with A/Prof Dylan Jayatilaka and Prof Hans-Beat Bürgi (University of Bern, Switzerland)
ARC Discovery Grant 2009-2011
ARC Discovery Grants 2013-2015

Teaching overview

Prof Spackman currently supervises Ming Wen Shi (PhD)


Research Objectives:
My current research focuses on three main areas, two of which attempt to bridge the gap between experimental and theoretical determination of molecular and crystalline properties, and the third somewhat more recent, springing from a rather novel observation made in the course of earlier research.

Electric and optical properties of molecules and crystals: My major research interest for some years has been the extraction of electric properties of molecules and crystals from X‐ray diffraction data. Funded by ARC Large Grants over the years 1994‐1999 which have supported postdoctoral research fellows, this work was the subject of an earlier major review article in Chemical Reviews. That work used purely theoretical methods to ascertain the limitations on the multipole refinement methods presently used for the extraction of properties such as molecular moments, electric field gradients and intermolecular interaction energies from X‐ray data. More recently, this work has been extended to estimate linear and nonlinear optical properties of molecules from X‐ray diffraction data, and this was the subject of an ARC Discovery‐ Project grant for the years 2004‐2008.

Vibrational averaging of molecular properties: Throughout the 1990s my secondary research interest was the accurate prediction of electric properties of molecules using ab initio computational techniques. The aim of the most recent work was to arrive at a routine method for the determination of the effects of rotational and vibrational motion on these properties. Until very recently the computation of these effects had only been performed for diatomic molecules, but we have demonstrated that it can be done in a relatively straightforward manner for polyatomic molecules. This work was funded by ARC Small Grants.

Hirshfeld surface analysis and CrystalExplorer: The most recent thread in my research explores the use of a novel scheme for partitioning crystal space into molecular and atomic (ionic) volumes. This partitioning offers a completely new and hitherto unseen picture of atoms, ions and molecules in a crystalline environment, and the surfaces which result (we have named them Hirshfeld surfaces after the originator of the partitioning scheme we have adapted) appear to reflect the nature and strength of interatomic and intermolecular interactions in a quantitative manner. Twenty three papers on this exciting work have so far been published, seven of them accompanied by cover artwork in colour from our articles. Further applications and extensions of this work were the subject of a recent ARC Discovery‐Project grant (2005‐2007), and also comprise an important part of a new ARC Discovery‐Project grant (2009‐2011). The focus of this latest project is the mapping of voids and their properties in molecular crystals, as well as investigating a range of additional functions mapped on Hirshfeld surfaces, and derived from theoretical wavefunctions (e.g. local ionization energies, molecular orbital densities, and local electron affinities, functions which should provide information that complements that already available). The current interface of CrystalExplorer to the powerful Gaussian quantum chemistry package is opening up crystal engineering to a rigorous quantum chemical approach, and we intend to exploit this by incorporating the computation of intermolecular interaction energies into CrystalExplorer. This development will make the software powerful enough to not only routinely explore and visualize the patterns of interactions experienced by molecules in crystals, but also provide meaningful energies of interaction between relevant pairs of molecules. In this way researchers will be able to attach some real significance ‐ energetics ‐ to what has hitherto been simply a close contact, and for that reason assumed to be strongly attractive.


  • Computational chemistry
  • Crystal structure analysis
  • Crystallography and theoretical chemistry
  • Theoretical chemistry

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Projects 2004 2019

Research Output 2001 2018

1 Citations

Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures

Thomas, S. P., Spackman, P. R., Jayatilaka, D. & Spackman, M. A. 13 Mar 2018 In : Journal of Chemical Theory and Computation. 14, 3, p. 1614-1623 10 p.

Research output: Contribution to journalArticle

Molecular crystals
lattice energy
Crystal lattices
Crystal structure
Carbon Monoxide
X rays

Approaching an experimental electron density model of the biologically active trans-epoxysuccinyl amide group—Substituent effects vs. crystal packing

Shi, M. W., Stewart, S. G., Sobolev, A. N., Dittrich, B., Schirmeister, T., Luger, P., Hesse, M., Chen, Y. S., Spackman, P. R., Spackman, M. A. & Grabowsky, S. 1 Nov 2017 In : Journal of Physical Organic Chemistry. 30, 11, p. 1-15 15 p., e3683

Research output: Contribution to journalArticle

Open Access
Carrier concentration
activity (biology)
22 Citations

CrystalExplorer model energies and energy frame-works: extension to metal coordination compounds, organic salts, solvates and open-shell systems

Mackenzie, C. F., Spackman, P. R., Jayatilaka, D. & Spackman, M. A. Sep 2017 In : IUCrJ. 4, p. 575-587 13 p.

Research output: Contribution to journalArticle

Open Access
2 Citations

Intermolecular Interaction Energies in Hydroquinone Clathrates at High Pressure

Eikeland, E., Thomsen, M. K., Overgaard, J., Spackman, M. A. & Iversen, B. B. Jul 2017 In : Crystal Growth and Design. 17, 7, p. 3834-3846 13 p.

Research output: Contribution to journalArticle