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Peter Spackman - Publications

Affiliations: 
School of Molecular and Life Sciences Curtin University, Bentley, Western Australia, Australia 
 2014-2018 School of Molecular Sciences University of Western Australia, Crawley, Western Australia, Australia 
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16 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Spackman PR, Spackman MA, Gale JD. A transferable quantum mechanical energy model for intermolecular interactions using a single empirical parameter. Iucrj. 10: 754-765. PMID 37903099 DOI: 10.1107/S2052252523008941  0.522
2023 Spackman PR, Walisinghe AJ, Anderson MW, Gale JD. CrystalClear: an open, modular protocol for predicting molecular crystal growth from solution. Chemical Science. 14: 7192-7207. PMID 37416706 DOI: 10.1039/d2sc06761g  0.484
2021 Gale JD, LeBlanc LM, Spackman PR, Silvestri A, Raiteri P. A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination. Journal of Chemical Theory and Computation. PMID 34735764 DOI: 10.1021/acs.jctc.1c00832  0.554
2021 Karton A, Spackman PR. Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures. Journal of Computational Chemistry. PMID 34121198 DOI: 10.1002/jcc.26698  0.526
2020 Cui P, Svensson Grape E, Spackman PR, Wu Y, Clowes R, Day GM, Inge AK, Little MA, Cooper AI. An Expandable Hydrogen-Bonded Organic Framework Characterized by Three-Dimensional Electron Diffraction. Journal of the American Chemical Society. PMID 32597187 DOI: 10.1021/Jacs.0C04885  0.322
2019 Cui P, McMahon DP, Spackman PR, Alston BM, Little MA, Day GM, Cooper AI. Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights. Chemical Science. 10: 9988-9997. PMID 32055355 DOI: 10.1039/C9Sc02832C  0.307
2019 Spackman PR, Yu LJ, Morton CJ, Parker MW, Bond CS, Spackman MA, Jayatilaka D, Thomas SP. Bridging crystal engineering and drug discovery by utilizing intermolecular interactions and molecular shapes in crystals. Angewandte Chemie (International Ed. in English). PMID 31385643 DOI: 10.1002/Anie.201906602  0.555
2018 Burger V, Claeyssens F, Davies DW, Day GM, Dyer MS, Hare A, Li Y, Mellot-Draznieks C, Mitchell JBO, Mohamed S, Oganov AR, Price SL, Ruggiero M, Ryder MR, Sastre G, ... ... Spackman P, et al. Applications of crystal structure prediction - inorganic and network structures: general discussion. Faraday Discussions. PMID 30298165 DOI: 10.1039/C8Fd90034E  0.336
2018 Thomas SP, Spackman PR, Jayatilaka D, Spackman MA. Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures. Journal of Chemical Theory and Computation. PMID 29406748 DOI: 10.1021/acs.jctc.7b01200  0.336
2018 Spackman P, Day G. Applying fast, accurate lattice energies for molecular crystal structure prediction using CrystalExplorer model energies Acta Crystallographica Section A. 74. DOI: 10.1107/S205327331808974X  0.384
2017 Mackenzie CF, Spackman PR, Jayatilaka D, Spackman MA. CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems. Iucrj. 4: 575-587. PMID 28932404 DOI: 10.1107/S205225251700848X  0.316
2017 Edwards AJ, Mackenzie CF, Spackman PR, Jayatilaka D, Spackman MA. Intermolecular interactions in molecular crystals: what's in a name? Faraday Discussions. PMID 28721418 DOI: 10.1039/c7fd00072c  0.313
2017 Spackman PR, 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 International Journal of Quantum Chemistry. 118: e25460. DOI: 10.1002/qua.25460  0.464
2016 Spackman PR, 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. 145: 104101. PMID 27634245 DOI: 10.1063/1.4962168  0.518
2016 Spackman PR, Thomas SP, Jayatilaka D. High Throughput Profiling of Molecular Shapes in Crystals. Scientific Reports. 6: 22204. PMID 26908351 DOI: 10.1038/srep22204  0.352
2015 Spackman PR, Karton A. Estimating the CCSD basis-set limit energy from small basis sets: Basis-set extrapolations vs additivity schemes Aip Advances. 5. DOI: 10.1063/1.4921697  0.5
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