Publications by authors named "Mark A Spackman"

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Prediction and Validation of Mechanical Flexibility in Molecular Crystals: Dispersion Interactions Dictate Bending.
Ashi Singh, Atiqur Rahman, Srijan Mondal, Mark A Spackman, Bo B Iversen

Angew Chem Int Ed Engl· May 2025

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Origins of elasticity in molecular materials.
Amy J Thompson, Bowie S K Chong, Elise P Kenny, Jack D Evans, Joshua A Powell, Mark A Spackman

Nat Mater· March 2025

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A transferable quantum mechanical energy model for intermolecular interactions using a single empirical parameter.
Peter R Spackman, Mark A Spackman, Julian D Gale

IUCrJ· November 2023

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Tandem High-Pressure Crystallography-Optical Spectroscopy Unpacks Noncovalent Interactions of Piezochromic Fluorescent Molecular Rotors.
Alif N Sussardi, Gemma F Turner, Jonathan G Richardson, Mark A Spackman, Andrew T Turley

J Am Chem Soc· September 2023

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Structure correlation and dynamics in crystals - a tribute to Hans-Beat Bürgi.
Simon Grabowsky, Mark A Spackman

Acta Crystallogr B Struct Sci Cryst Eng Mater· June 2022

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Global Analysis of the Mechanical Properties of Organic Crystals.
Durga Prasad Karothu, Jad Mahmoud Halabi, Ejaz Ahmed, Rodrigo Ferreira, Peter R Spackman, Mark A Spackman

Angew Chem Int Ed Engl· March 2022

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Quantifying Mechanical Properties of Molecular Crystals: A Critical Overview of Experimental Elastic Tensors.
Peter R Spackman, Arnaud Grosjean, Sajesh P Thomas, Durga Prasad Karothu, Panče Naumov, Mark A Spackman

Angew Chem Int Ed Engl· February 2022

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Solution-phase decomposition of ferrocene into wüstite-iron oxide core-shell nanoparticles.
Matthys J Loedolff, Rebecca O Fuller, Gareth L Nealon, Martin Saunders, Mark A Spackman

Dalton Trans· January 2022

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: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals.
Peter R Spackman, Michael J Turner, Joshua J McKinnon, Stephen K Wolff, Daniel J Grimwood, Mark A Spackman

J Appl Crystallogr· June 2021

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Bridging Crystal Engineering and Drug Discovery by Utilizing Intermolecular Interactions and Molecular Shapes in Crystals.
Peter R Spackman, Li-Juan Yu, Craig J Morton, Michael W Parker, Charles S Bond, Mark A Spackman

Angew Chem Int Ed Engl· November 2019

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Investigation of an Unusual Crystal Habit of Hydrochlorothiazide Reveals Large Polar Enantiopure Domains and a Possible Crystal Nucleation Mechanism.
Sajesh P Thomas, Arnaud Grosjean, Gavin R Flematti, Amir Karton, Alexandre N Sobolev, Mark A Spackman

Angew Chem Int Ed Engl· July 2019

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Revisiting a Historical Concept by Using Quantum Crystallography: Are Phosphate, Sulfate and Perchlorate Anions Hypervalent?
Malte Fugel, Lorraine A Malaspina, Rumpa Pal, Sajesh P Thomas, Ming W Shi, Mark A Spackman

Chemistry· May 2019

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Measurement of Electric Fields Experienced by Urea Guest Molecules in the 18-Crown-6/Urea (1:5) Host-Guest Complex: An Experimental Reference Point for Electric-Field-Assisted Catalysis.
Ming W Shi, Sajesh P Thomas, Venkatesha R Hathwar, Alison J Edwards, Ross O Piltz, Mark A Spackman

J Am Chem Soc· March 2019

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Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures.
Sajesh P Thomas, Peter R Spackman, Dylan Jayatilaka, Mark A Spackman

J Chem Theory Comput· March 2018

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Intermolecular interactions in molecular crystals: what's in a name?
Alison J Edwards, Campbell F Mackenzie, Peter R Spackman, Dylan Jayatilaka, Mark A Spackman

Faraday Discuss· October 2017

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model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems.
Campbell F Mackenzie, Peter R Spackman, Dylan Jayatilaka, Mark A Spackman

IUCrJ· September 2017

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The Elusive Structural Origin of Plastic Bending in Dimethyl Sulfone Crystals with Quasi-isotropic Crystal Packing.
Sajesh P Thomas, Ming W Shi, George A Koutsantonis, Dylan Jayatilaka, Alison J Edwards, Mark A Spackman

Angew Chem Int Ed Engl· July 2017

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Magnetically recoverable FeO@Au-coated nanoscale catalysts for the A-coupling reaction.
Alaa M Munshi, Mingwen Shi, Sajesh P Thomas, Martin Saunders, Mark A Spackman

Dalton Trans· April 2017

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Energy frameworks and a topological analysis of the supramolecular features in in situ cryocrystallized liquids: tuning the weak interaction landscape via fluorination.
Dhananjay Dey, Subhrajyoti Bhandary, Sajesh P Thomas, Mark A Spackman, Deepak Chopra

Phys Chem Chem Phys· November 2016

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Robert Farrell Stewart (1936-2015).
Mark A Spackman

Acta Crystallogr A Found Adv· July 2016

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Structural Collapse of the Hydroquinone-Formic Acid Clathrate: A Pressure-Medium-Dependent Phase Transition.
Espen Eikeland, Maja K Thomsen, Solveig R Madsen, Jacob Overgaard, Mark A Spackman

Chemistry· March 2016

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'Quasi-isostructural polymorphism' in molecular crystals: inputs from interaction hierarchy and energy frameworks.
Dhananjay Dey, Sajesh P Thomas, Mark A Spackman, Deepak Chopra

Chem Commun (Camb)· February 2016

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Energy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystals.
Michael J Turner, Sajesh P Thomas, Ming W Shi, Dylan Jayatilaka, Mark A Spackman

Chem Commun (Camb)· March 2015

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Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals.
Michael J Turner, Simon Grabowsky, Dylan Jayatilaka, Mark A Spackman

J Phys Chem Lett· December 2014

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Hirshfeld atom refinement for modelling strong hydrogen bonds.
Magdalena Woińska, Dylan Jayatilaka, Mark A Spackman, Alison J Edwards, Paulina M Dominiak

Acta Crystallogr A Found Adv· September 2014

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