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List of works by Mark A Spackman

Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures

scientific article

Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals

scientific article published on 26 November 2014

Anisotropic displacement parameters for H atoms using an ONIOM approach

scientific article published on 18 September 2006

Application of Atomic Hirshfeld Surface Analysis to Intermetallic Systems: Is Mn in Cubic CeMnNi4 a Thermoelectric Rattler atom?

scientific article published on 20 January 2012

Azulene revisited: solid-state structure, invariom modeling and lattice-energy minimization of a classical example of disorder

scientific article published on 23 August 2018

Bond length and local energy density property connections for non-transition-metal oxide-bonded interactions

scientific article

Bonded radii and the contraction of the electron density of the oxygen atom by bonded interactions

scientific article published on 31 January 2013

Can the interaction density be measured? The example of the non-standard amino acid sarcosine.

scientific article published on 17 August 2007

Charge density analysis of two polymorphs of antimony(iii) oxide

scientific article published on 24 November 2003

Combined structure-factor phase measurement and theoretical calculations for mapping of chemical bonds in GaN

scientific article published on 07 May 2010

Comment onOn the calculation of the electrostatic potential, electric field and electric field gradient from the aspherical pseudoatom modelby Volkov, King, Coppens & Farrugia (2006)

scientific article published on 15 February 2007

Computational study of methyl group dynamics in the hydroquinoneclathrate of acetonitrile

article

Controlling the Confinement and Alignment of Fullerene C70 inpara-Substituted Calix[5]arenes

scientific article published on 01 January 2007

Crystal structure and chemical bonding of the intermetallic Zintl phase Yb11AlSb9.

scientific article published on 18 July 2012

CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems

scientific article published on 4 July 2017

Dipole and quadrupole moments of molecules in crystals: a novel approach based on integration over Hirshfeld surfaces

scientific article published in February 2006

Dipole moment enhancement in molecular crystals from X-ray diffraction data

scientific article

Effective molecular polarizabilities and crystal refractive indices estimated from x-ray diffraction data

scientific article

Effects of weak intermolecular interactions on the molecular isomerism of tricobalt metal chains

scientific article

Electric field-derived point charges to mimic the electrostatics in molecular crystals

scientific article published on 01 July 2006

Electron distribution and molecular motion in crystalline benzene: an accurate experimental study combining CCD X-ray data on C6H6 with multitemperature neutron-diffraction results on C6D6.

scientific article

Energy frameworks and a topological analysis of the supramolecular features in in situ cryocrystallized liquids: tuning the weak interaction landscape via fluorination

scientific article published on 14 November 2016

Energy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystals

scientific article published on 01 March 2015

Estimated H-atom anisotropic displacement parameters: a comparison between different methods and with neutron diffraction results

scientific article published on 17 June 2008

Hirshfeld atom refinement for modelling strong hydrogen bonds

scientific article published on 30 August 2014

Host perturbation in a β-hydroquinone clathrate studied by combined X-ray/neutron charge-density analysis: implications for molecular inclusion in supramolecular entities.

scientific article published on 14 May 2014

Hydrogen bond energetics from topological analysis of experimental electron densities: Recognising the importance of the promolecule

article published in 1999

Influence of intermolecular interactions on multipole-refined electron densities

scientific article published on 01 January 1999

Intermolecular Interactions and Electrostatic Properties of the β-Hydroquinone Apohost: Implications for Supramolecular Chemistry

scientific article published on 03 August 2011

Intermolecular interactions in molecular crystals: what's in a name?

scientific article published on 19 July 2017

Introduction and validation of an invariom database for amino-acid, peptide and protein molecules.

scientific article published on 18 October 2006

Invariom-model refinement of L-valinol

scientific article published on 14 October 2006

Invarioms for improved absolute structure determination of light-atom crystal structures

scientific article published on 14 April 2006

Investigation of an Unusual Crystal Habit of Hydrochlorothiazide Reveals Large Polar Enantiopure Domains and a Possible Crystal Nucleation Mechanism

scientific article published on 24 June 2019

Magnetically recoverable Fe3O4@Au-coated nanoscale catalysts for the A3-coupling reaction.

scientific article published on 28 March 2017

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

scientific article published on 21 February 2019

Mechanism of Concerted Hydrogen Bond Reorientation in Clathrates of Dianin’s Compound and Hydroquinone

scientific article published on 28 October 2011

Molecular dynamics simulations of structure and dynamics of organic molecular crystals

scientific article published on 14 October 2010

Molecules in crystals

Novel tools for visualizing and exploring intermolecular interactions in molecular crystals

scientific article published on 11 November 2004

Phase Measurement for Accurate Mapping of Chemical Bonds in Acentric Space Groups

scientific article published in Physical Review Letters

Physical and crystallographic characterisation of the mGlu5 antagonist MTEP and its monohydrochloride.

scientific article published in January 2010

Properties of atoms under pressure: bonded interactions of the atoms in three perovskites.

scientific article

Quantifying Mechanical Properties of Molecular Crystals: A Critical Overview of Experimental Elastic Tensors

scientific article published in 2021

Reassessment of Large Dipole Moment Enhancements in Crystals: A Detailed Experimental and Theoretical Charge Density Analysis of 2-Methyl-4-nitroaniline

scientific article published on 01 July 2006

Redetermination, invariom-model and multipole refinement ofL-ornithine hydrochloride

article

Refractive indices for molecular crystals from the response of X-ray constrained Hartree–Fock wavefunctions

scientific article published on 10 June 2009

Revisiting a Historical Concept by Using Quantum Crystallography: Are Phosphate, Sulfate and Perchlorate Anions Hypervalent?

scientific article published on 14 March 2019

Robert Farrell Stewart (1936-2015).

scientific article

Si-O bonded interactions in silicate crystals and molecules: a comparison.

scientific article published in November 2006

Simulations of guest transport in clathrates of Dianin's compound and hydroquinone

scientific article published on 7 January 2013

Structural Collapse of the Hydroquinone-Formic Acid Clathrate: A Pressure-Medium-Dependent Phase Transition

scientific article published on 16 February 2016

Supramolecular polymorphism of the 1 : 1 molecular salt (adamantane-1-carboxylate-3,5,7-tricarboxylic acid)·(hexamethylenetetraminium). A “failed” crystal engineering attempt

scientific article published on 02 December 2011

Synthesis, crystal structure, atomic Hirshfeld surfaces, and physical properties of hexagonal CeMnNi4.

scientific article published in October 2010

Temperature-dependent crystal structure of the isopropanol clathrate of Dianin's compound

scientific article published on 06 January 2011

The Elusive Structural Origin of Plastic Bending in Dimethyl Sulfone Crystals with Quasi-isotropic Crystal Packing.

scientific article

Theoretical electron density distributions for Fe- and Cu-sulfide earth materials: a connection between bond length, bond critical point properties, local energy densities, and bonded interactions

scientific article

Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces

scientific article published in October 2007

Visualizing lithium-ion migration pathways in battery materials

scientific article

‘Quasi-isostructural polymorphism’ in molecular crystals: inputs from interaction hierarchy and energy frameworks

scientific article published on 01 February 2016

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