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Peter R. Spackman
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CrystalExplorer17
MJ Turner, JJ McKinnon, SK Wolff, DJ Grimwood, PR Spackman, ...
The University of Western Australia 108, 76730, 2017
3053*2017
CrystalExplorer: A program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals
PR Spackman, MJ Turner, JJ McKinnon, SK Wolff, DJ Grimwood, ...
Journal of Applied Crystallography 54 (3), 1006-1011, 2021
19922021
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
9352017
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
1862018
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
1452017
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
732020
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
732019
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
572016
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
552022
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
542020
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
532021
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
372019
High throughput profiling of molecular shapes in crystals
PR Spackman, SP Thomas, D Jayatilaka
Scientific reports 6 (1), 22204, 2016
332016
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
222022
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
202018
Informatics and computational methods in physical chemistry: crystal structures, electron impact mass spectra and thermochemistry
PR Spackman, W Aust
Ph. D. Thesis, The University of Western Australia, 2017
192017
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
182021
Beyond Hirshfeld surface analysis: Interaction energies, energy frameworks and lattice energies with CrystalExplorer
MA Spackman, PR Spackman, SP Thomas
Complementary Bond. Anal. Gruyter, 329-352, 2021
142021
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
122022
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
122015
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Articles 1–20