Peter R. Spackman

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Mark SpackmanProfessor of Chemistry, University of Western AustraliaAdresse e-mail validée de uwa.edu.au
Dylan JayatilakaUniversity of Western AustraliaAdresse e-mail validée de uwa.edu.au
Dr. Sajesh P ThomasAssistant Professor, Department of Chemistry, IIT DelhiAdresse e-mail validée de iitd.ac.in
Graeme M. DayProfessor of Chemical Modelling, University of SouthamptonAdresse e-mail validée de soton.ac.uk
Campbell MackenzieResearch Fellow, University of St AndrewsAdresse e-mail validée de st-andrews.ac.uk
Andrew I. CooperUniversity of LiverpoolAdresse e-mail validée de liv.ac.uk
Marc A. LittleUniversity of LiverpoolAdresse e-mail validée de liverpool.ac.uk
Amir KartonProfessor of Chemistry, Associate Dean of Research, University of New England (Twitter @Lab_initio)Adresse e-mail validée de une.edu.au
Peng CuiUniversity of LiverpoolAdresse e-mail validée de liverpool.ac.uk
Panče NaumovProfessor of Chemistry, New York University Abu Dhabi / New York UniversityAdresse e-mail validée de nyu.edu
Julian D GaleCurtin UniversityAdresse e-mail validée de curtin.edu.au
George KoutsantonisProfessor, University of Western AustraliaAdresse e-mail validée de uwa.edu.au
Yue WuSSRL @ SLACAdresse e-mail validée de slac.stanford.edu
Erik Svensson GrapeUniversity of Oregon, Uppsala UniversityAdresse e-mail validée de kemi.uu.se
A. Ken IngeResearcher, Stockholm UniversityAdresse e-mail validée de mmk.su.se
Catherine M AitchisonUniversity of OxfordAdresse e-mail validée de chem.ox.ac.uk
Reiner Sebastian SprickUniversity of StrathclydeAdresse e-mail validée de strath.ac.uk
Li-Juan YuThe Australian National UniversityAdresse e-mail validée de anu.edu.au
Charles S. BondSchool of Molecular Sciences, The University of Western AustraliaAdresse e-mail validée de uwa.edu.au
Craig MortonPrincipal Research Scientist, CSIROAdresse e-mail validée de CSIRO.au

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Peter R. Spackman

Autres nomsPeter Spackman

Curtin University

Adresse e-mail validée de curtin.edu.au - Page d'accueil

Crystallisation Crystal Structure Prediction Computational Chemistry Machine Learning Quantum Chemistry


Titre Trier par citations Trier par année Trier par titre	Citée par Citée par	Année
CrystalExplorer17 MJ Turner, JJ McKinnon, SK Wolff, DJ Grimwood, PR Spackman, ... The University of Western Australia 108, 76730, 2017	3233*	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	2654	2021
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	1081	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	200	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	158	2017
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	84	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	77	2020
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	75	2022
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	71	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	64	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	58	2020
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	38	2019
High throughput profiling of molecular shapes in crystals PR Spackman, SP Thomas, D Jayatilaka Scientific reports 6 (1), 22204, 2016	33	2016
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	30	2022
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	23	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	23	2018
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	15	2021
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	13	2022
Investigating the resonance in nitric acid and the nitrate anion based on a modern bonding analysis M Fugel, F Kleemiss, LA Malaspina, R Pal, PR Spackman, D Jayatilaka, ... Australian Journal of Chemistry 71 (4), 227-237, 2018	12	2018
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	12	2015

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