| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Spackman, Mark A.
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (11/11 displayed)
- 2023Tandem High-Pressure Crystallography-Optical Spectroscopy Unpacks Noncovalent Interactions of Piezochromic Fluorescent Molecular Rotorscitations
- 2023Coordination Sphere Flexibility Leads to Elastic Deformation in a One-Dimensional Coordination Polymer Crystalcitations
- 2018Azulene revisitedcitations
- 2011Visualisation and characterisation of voids in crystalline materialscitations
- 2009Effects of Weak Intermolecular Interactions on the Molecular Isomerism of Tricobalt Metal Chainscitations
- 2007Redetermination, invariom-model and multipole refinement of L-ornithine hydrochloridecitations
- 2007Variable temperature Hirshfeld surface analysis of interdigitated calix[6]arene bearing O-alkyl C18 linear chainscitations
- 2007Theoretical Electron Density Distributions for Fe- and Cu-Sulfide Earth Materials: A Connection between Bond Length, Bond Critical Point Properties, Local Energy Densities, and Bonded Interactionscitations
- 2007Solvent inclusion in the structural voids of form II carbamazepine: single-crystal X-ray diffraction, NMR spectroscopy and Hirshfeld surface analysiscitations
- 2006Bond Length and Local Energy Density Property Connections for Non-Transition-Metal Oxide-Bonded Interactionscitations
- 2003An Exploration of Theoretical and Experimental Electron Density Distributions and SiO Bonded Interactions for the Silica Polymorph Coesite
Places of action
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article
Visualisation and characterisation of voids in crystalline materials
Abstract
We present a simple and more realistic alternative to the conventional approach of mapping void space by rolling a probe sphere of variable radius over a fused-sphere representation of a molecular crystal. Based on isosurfaces of the procrystal electron density, this approach can be used to locate and visualise the void space in crystalline materials, as well as readily compute surface areas and volumes of the voids. The method is quite general, computationally rapid, and capable of locating and characterising all "empty" space, and not just the larger cavities and channels, in molecular crystals, organic, metal-organic and inorganic polymers. Examples elaborate on its application to a variety of crystalline systems where voids have been the subject of recent discussion, including porous dipeptides, metal-organic and covalent organic frameworks. Comparison is made with existing computational methods, as well as with the results from experimental techniques that provide estimates of volumes and surface areas of void space and porosity.