Skip to main content

Publication list

Comprehensive list of my peer-reviewed works.


  • Gale, J. D.; LeBlanc, L. M.; Spackman, P. R.; Silvestri, A.; Raiteri, P. A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination. J. Chem. Theory Comput. 2021, 17 (12), 7827โ€“7849. ๐Ÿ”—
  • Spackman, P. R.; Grosjean, A.; Thomas, S. P.; Karothu, D. P.; Naumov, P.; Spackman, M. A. Quantifying Mechanical Properties of Molecular Crystals: A Critical Overview of Experimental Elastic Tensors. Angewandte Chemie 2021. ๐Ÿ”—
  • Karothu, D. P.; Halabi, J. M.; Ahmed, E.; Ferreira, R.; Spackman, P. R.; Spackman, M. A.; Naumov, P. Global Analysis of the Mechanical Properties of Organic Crystals. Angewandte Chemie 2021 ๐Ÿ”—
  • Karton, A.; Spackman, P. R. Evaluation of Density Functional Theory for a Large and Diverse Set of Organic and Inorganic Equilibrium Structures. J Comput Chem 2021, 42 (22), 1590โ€“1601. ๐Ÿ”—
  • Grosjean, A.; Spackman, P. R.; Edwards, A. J.; Tolborg, K.; Vosegaard, E. S.; Koutsantonis, G. A.; Iversen, B. B.; Spackman, M. A. Insights into Hostโ€“Guest Binding in Hydroquinone Clathrates: Single-Crystal X-Ray and Neutron Diffraction, and Complementary Computational Studies on the Hydroquinone-CO 2 Clathrate. Crystal Growth & Design 2021, 21 (6), 3477โ€“3486. ๐Ÿ”—
  • Spackman, P. R.; Turner, M. J.; McKinnon, J. J.; Wolff, S. K.; Grimwood, D. J.; Jayatilaka, D.; Spackman, M. A. CrystalExplorer: A Program for Hirshfeld Surface Analysis, Visualization and Quantitative Analysis of Molecular Crystals. J Appl Crystallogr 2021, 54 (3), 1006โ€“1011. ๐Ÿ”—


  • Cui, P.; Svensson Grape, E.; Spackman, P. R.; Wu, Y.; Clowes, R.; Day, G. M.; Inge, A. K.; Little, M. A.; Cooper, A. I. An Expandable Hydrogen-Bonded Organic Framework Characterized by Three-Dimensional Electron Diffraction. J. Am. Chem. Soc. 2020, 142 (29), 12743โ€“12750. ๐Ÿ”—
  • Aitchison, C. M.; Kane, C. M.; McMahon, D. P.; Spackman, P. R.; Pulido, A.; Wang, X.; Wilbraham, L.; Chen, L.; Clowes, R.; Zwijnenburg, M. A.; Sprick, R. S.; Little, M. A.; Day, G. M.; Cooper, A. I. Photocatalytic Proton Reduction by a Computationally Identified, Molecular Hydrogen-Bonded Framework. J. Mater. Chem. A 2020, 8 (15), 7158โ€“7170. ๐Ÿ”—


  • Spackman, P. R.; Yu, L.; Morton, C. J.; Parker, M. W.; Bond, C. S.; Spackman, M. A.; Jayatilaka, D.; Thomas, S. P. Bridging Crystal Engineering and Drug Discovery by Utilizing Intermolecular Interactions and Molecular Shapes in Crystals. Angew. Chem. 2019, 131 (47), 16936โ€“16940. ๐Ÿ”—
  • Cui, P.; McMahon, D. P.; Spackman, P. R.; Alston, B. M.; Little, M. A.; Day, G. M.; Cooper, A. I. Mining Predicted Crystal Structure Landscapes with High Throughput Crystallisation: Old Molecules, New Insights. Chem. Sci. 2019, 10 (43), 9988โ€“9997. ๐Ÿ”—


  • Thomas, S. P.; Spackman, P. R.; Jayatilaka, D.; Spackman, M. A. Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures. J. Chem. Theory Comput. 2018, 14 (3), 1614โ€“1623. ๐Ÿ”—
  • Spackman, P. R.; Bohman, B.; Karton, A.; Jayatilaka, D. Quantum Chemical Electron Impact Mass Spectrum Prediction for de Novo Structure Elucidation: Assessment against Experimental Reference Data and Comparison to Competitive Fragmentation Modeling. Int J Quantum Chem 2018, 118 (2). ๐Ÿ”—
  • Fugel, M.; Kleemiss, F.; Malaspina, L. A.; Pal, R.; Spackman, P. R.; Jayatilaka, D.; Grabowsky, S. Investigating the Resonance in Nitric Acid and the Nitrate Anion Based on a Modern Bonding Analysis. Aust. J. Chem. 2018, 71 (4), 227. ๐Ÿ”—
  • Burger, V.; Claeyssens, F.; Davies, D. W.; Day, G. M.; Dyer, M. S.; Hare, A.; Li, Y.; Mellot-Draznieks, C.; Mitchell, J. B. O.; Mohamed, S.; Oganov, A. R.; Price, S. L.; Ruggiero, M.; Ryder, M. R.; Sastre, G.; Schรถn, J. C.; Spackman, P.; Woodley, S. M.; Zhu, Q. Applications of Crystal Structure Prediction โ€“ Inorganic and Network Structures: General Discussion. Faraday Discuss. 2018, 211, 613โ€“642. ๐Ÿ”—
  • Addicoat, M.; Adjiman, C. S.; Arhangelskis, M.; Beran, G. J. O.; Brandenburg, J. G.; Braun, D. E.; Burger, V.; Burow, A.; Collins, C.; Cooper, A.; Day, G. M.; Deringer, V. L.; Dyer, M. S.; Hare, A.; Jelfs, K. E.; Keupp, J.; Konstantinopoulos, S.; Li, Y.; Ma, Y.; Marom, N.; McKay, D.; Mellot-Draznieks, C.; Mohamed, S.; Neumann, M.; Nilsson Lill, S.; Nyman, J.; Oganov, A. R.; Price, S. L.; Reutzel-Edens, S.; Ruggiero, M.; Sastre, G.; Schmid, R.; Schmidt, J.; Schรถn, J. C.; Spackman, P.; Tsuzuki, S.; Woodley, S. M.; Yang, S.; Zhu, Q. Structure Searching Methods: General Discussion. Faraday Discuss. 2018, 211, 133โ€“180. ๐Ÿ”—


  • Shi, M. W.; Stewart, S. G.; Sobolev, A. N.; Dittrich, B.; Schirmeister, T.; Luger, P.; Hesse, M.; Chen, Y.; Spackman, P. R.; Spackman, M. A.; Grabowsky, S. Approaching an Experimental Electron Density Model of the Biologically Active Trans โ€epoxysuccinyl Amide Groupโ€”Substituent Effects vs. Crystal Packing. J Phys Org Chem 2017, 30 (11). ๐Ÿ”—
  • Mackenzie, C. F.; Spackman, P. R.; Jayatilaka, D.; Spackman, M. A. CrystalExplorer Model Energies and Energy Frameworks: Extension to Metal Coordination Compounds, Organic Salts, Solvates and Open-Shell Systems. IUCrJ 2017, 4 (5), 575โ€“587. [๐Ÿ”—
  • Edwards, A. J.; Mackenzie, C. F.; Spackman, P. R.; Jayatilaka, D.; Spackman, M. A. Intermolecular Interactions in Molecular Crystals: Whatโ€™s in a Name? Faraday Discuss. 2017, 203, 93โ€“112. ๐Ÿ”—


  • Spackman, P. R.; Jayatilaka, D.; Karton, A. Basis Set Convergence of CCSD(T) Equilibrium Geometries Using a Large and Diverse Set of Molecular Structures. The Journal of Chemical Physics 2016, 145 (10), 104101. ๐Ÿ”—
  • Spackman, P. R.; Thomas, S. P.; Jayatilaka, D. High Throughput Profiling of Molecular Shapes in Crystals. Sci Rep 2016, 6 (1), 22204. ๐Ÿ”—


  • Spackman, P. R.; Karton, A. Estimating the CCSD Basis-Set Limit Energy from Small Basis Sets: Basis-Set Extrapolations vs Additivity Schemes. AIP Advances 2015, 5 (5), 057148. ๐Ÿ”—