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Publication list

Comprehensive list of my peer-reviewed works.

2024​

  • Cruz-Cabeza, A. J.; Spackman, P. R.; Hall, A. V. The interplay between hydrogen bonds and stacking/T-type interactions in molecular cocrystals. Communications Chemistry 2024, 7, 128. 🔗
  • Spackman, P. R. A solid solution to computational challenges presented by crystal structures exhibiting disorder. IUCrJ 2024, 11(3), 275-276. 🔗

2023​

  • Spackman, P. R.; Walisinghe, A. J.; Anderson, M. W.; Gale, J. D. CrystalClear: an open, modular protocol for predicting molecular crystal growth from solution. Chemical Science 2023, 14(26), 7192-7207. 🔗
  • Jago, D.; Walkey, M. C.; Gaschk, E. E.; Spackman, P. R.; Piggott, M. J.; Moggach, S. A.; Koutsantonis, G. A. Multistate Switching of Some Ruthenium Alkynyl and Vinyl Spiropyran Complexes. Inorganic Chemistry 2023, 62(31), 12283-12297. 🔗
  • Gillespie, A. A.; Roemer, M.; Jago, D.; Sobolev, A. N.; Nealon, G. L.; Spackman, P. R.; Moggach, S. A.; Koutsantonis, G. A. Functionalised organometallic photoswitches containing dihydropyrene units. Dalton Transactions 2023, 52(40), 14549-14563. 🔗
  • Spackman, P. R.; Spackman, M. A.; Gale, J. D. A transferable quantum mechanical energy model for intermolecular interactions using a single empirical parameter. IUCrJ 2023, 10(6), 754-765. 🔗

2022​

  • Roemer, M.; Gillespie, A.; Jago, D.; Costa-Milan, D.; Alqahtani, J.; Hurtado-Gallego, J.; Sadeghi, H.; Lambert, C. J.; Spackman, P. R.; Sobolev, A. N.; et al. 2, 7-and 4, 9-Dialkynyldihydropyrene molecular switches: syntheses, properties, and charge transport in single-molecule junctions. Journal of the American Chemical Society 2022, 144(28), 12698-12714. 🔗
  • O'Shaughnessy, M.; Spackman, P. R.; Little, M.; Catalano, L.; James, A. M.; Day, G. M.; Cooper, A. Targeted design of porous materials without strong, directional interactions. Chemical Communications 2022, 58, 5072-5075. 🔗

2021​

  • 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), 7827–7849. 🔗
  • 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. 🔗
  • 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 🔗
  • 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), 1590–1601. 🔗
  • Grosjean, A.; Spackman, P. R.; Edwards, A. J.; Tolborg, K.; Vosegaard, E. S.; Koutsantonis, G. A.; Iversen, B. B.; Spackman, M. A. Insights into Host–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), 3477–3486. 🔗
  • 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), 1006–1011. 🔗

2020​

  • 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), 12743–12750. 🔗
  • 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), 7158–7170. 🔗

2019​

  • 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), 16936–16940. 🔗
  • 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), 9988–9997. 🔗

2018​

  • 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), 1614–1623. 🔗
  • 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). 🔗
  • 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. 🔗
  • 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.; Schön, J. C.; Spackman, P.; Woodley, S. M.; Zhu, Q. Applications of Crystal Structure Prediction – Inorganic and Network Structures: General Discussion. Faraday Discuss. 2018, 211, 613–642. 🔗
  • 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.; Schön, J. C.; Spackman, P.; Tsuzuki, S.; Woodley, S. M.; Yang, S.; Zhu, Q. Structure Searching Methods: General Discussion. Faraday Discuss. 2018, 211, 133–180. 🔗

2017​

  • 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 ‐epoxysuccinyl Amide Group—Substituent Effects vs. Crystal Packing. J Phys Org Chem 2017, 30 (11). 🔗
  • 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), 575–587. [🔗
  • Edwards, A. J.; Mackenzie, C. F.; Spackman, P. R.; Jayatilaka, D.; Spackman, M. A. Intermolecular Interactions in Molecular Crystals: What’s in a Name? Faraday Discuss. 2017, 203, 93–112. 🔗

2016​

  • 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. 🔗
  • Spackman, P. R.; Thomas, S. P.; Jayatilaka, D. High Throughput Profiling of Molecular Shapes in Crystals. Sci Rep 2016, 6 (1), 22204. 🔗

2015​

  • 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. 🔗