| CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals PR Spackman, MJ Turner, JJ McKinnon, SK Wolff, DJ Grimwood, ... Applied Crystallography 54 (3), 1006-1011, 2021 | 4337 | 2021 |
| CrystalExplorer17 MJ Turner, JJ McKinnon, SK Wolff, DJ Grimwood, PR Spackman, ... University of Western Australia 108, 76730, 2017 | 3571* | 2017 |
| 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 | 1354 | 2017 |
| 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 | 247 | 2018 |
| Intermolecular interactions in molecular crystals: what’s in a name? AJ Edwards, CF Mackenzie, PR Spackman, D Jayatilaka, MA Spackman Faraday Discussions 203, 93-112, 2017 | 191 | 2017 |
| Global analysis of the mechanical properties of organic crystals DP Karothu, J Mahmoud Halabi, E Ahmed, R Ferreira, PR Spackman, ... Angewandte Chemie International Edition 61 (10), e202113988, 2022 | 115 | 2022 |
| Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights P Cui, DP McMahon, PR Spackman, BM Alston, MA Little, GM Day, ... Chemical Science 10 (43), 9988-9997, 2019 | 106 | 2019 |
| An expandable hydrogen-bonded organic framework characterized by three-dimensional electron diffraction P Cui, E Svensson Grape, PR Spackman, Y Wu, R Clowes, GM Day, ... Journal of the American Chemical Society 142 (29), 12743-12750, 2020 | 92 | 2020 |
| Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures A Karton, PR Spackman Journal of Computational Chemistry 42 (22), 1590-1601, 2021 | 88 | 2021 |
| Basis set convergence of CCSD (T) equilibrium geometries using a large and diverse set of molecular structures PR Spackman, D Jayatilaka, A Karton The Journal of chemical physics 145 (10), 2016 | 79 | 2016 |
| Photocatalytic proton reduction by a computationally identified, molecular hydrogen-bonded framework CM Aitchison, CM Kane, DP McMahon, PR Spackman, A Pulido, X Wang, ... Journal of Materials Chemistry A 8 (15), 7158-7170, 2020 | 75 | 2020 |
| Quantifying mechanical properties of molecular crystals: A critical overview of experimental elastic tensors PR Spackman, A Grosjean, SP Thomas, DP Karothu, P Naumov, ... Angewandte Chemie International Edition 61 (6), e202110716, 2022 | 49 | 2022 |
| Bridging crystal engineering and drug discovery by utilizing intermolecular interactions and molecular shapes in crystals PR Spackman, LJ Yu, CJ Morton, MW Parker, CS Bond, MA Spackman, ... Angewandte Chemie International Edition 58 (47), 16780-16784, 2019 | 43 | 2019 |
| High throughput profiling of molecular shapes in crystals PR Spackman, SP Thomas, D Jayatilaka Scientific reports 6 (1), 22204, 2016 | 37 | 2016 |
| A universal force field for materials, periodic GFN-FF: implementation and examination JD Gale, LM LeBlanc, PR Spackman, A Silvestri, P Raiteri Journal of Chemical Theory and Computation 17 (12), 7827-7849, 2021 | 35 | 2021 |
| Beyond Hirshfeld surface analysis: Interaction energies, energy frameworks and lattice energies with CrystalExplorer MA Spackman, PR Spackman, SP Thomas Complementary bonding analysis, 329-352, 2021 | 27 | 2021 |
| Quantum chemical electron impact mass spectrum prediction for de novo structure elucidation: Assessment against experimental reference data and comparison to competitive … PR Spackman, B Bohman, A Karton, D Jayatilaka International Journal of Quantum Chemistry 118 (2), e25460, 2018 | 25 | 2018 |
| 2, 7-and 4, 9-Dialkynyldihydropyrene molecular switches: syntheses, properties, and charge transport in single-molecule junctions M Roemer, A Gillespie, D Jago, D Costa-Milan, J Alqahtani, ... Journal of the American Chemical Society 144 (28), 12698-12714, 2022 | 17 | 2022 |
| Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes PR Spackman, A Karton AIP Advances 5 (5), 2015 | 15 | 2015 |
| CrystalClear: an open, modular protocol for predicting molecular crystal growth from solution PR Spackman, AJ Walisinghe, MW Anderson, JD Gale Chemical Science 14 (26), 7192-7207, 2023 | 14 | 2023 |
