Christopher Pickard
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View article: CCDC 2114085: Experimental Crystal Structure Determination
CCDC 2114085: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations reveals the structure of a new polymorph of<scp>l</scp>-tyrosine
A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations reveals the structure of a new polymorph of<span>l</span>-tyrosine Open
A new polymorph of l -tyrosine is reported, with the crystal structure determined by combined analysis of 3D-ED data and powder XRD data, augmented by information from periodic DFT-D calculations and solid-state 13 C NMR data.
View article: Research data supporting "Stability and superconductivity of Lanthanum and Yttrium decahydrides"
Research data supporting "Stability and superconductivity of Lanthanum and Yttrium decahydrides" Open
Structures of LaH10 and YH10 studied in the paper "stability and superconductivity of Lanthanum and Yttrium decahydrides" (full text available here https://arxiv.org/abs/2001.05305). These are the lowest-energy structures resulting from us…
View article: Research data supporting "Data-driven learning and prediction of inorganic crystal structures"
Research data supporting "Data-driven learning and prediction of inorganic crystal structures" Open
This dataset contains potential parameter files (*.xml) for the different generations of GAP-RSS interatomic potential models described in the article, as well as structural information and DFT-computed reference and testing databases.
View article: Research data supporting 'Strong coupling superconductivity in a quasiperiodic host-guest structure'
Research data supporting 'Strong coupling superconductivity in a quasiperiodic host-guest structure' Open
Data underlying the figures shown in the publication 'Strong coupling superconductivity in a quasiperiodic host-guest structure', including resistivity versus temperature at different pressures and magnetic fields, the critical-field curve…
View article: Research data supporting "Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach"
Research data supporting "Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach" Open
Raw and processed PDF, XRD, electrochemistry, ssNMR data and CIF files along with corresponding metadata for all measurements published in the paper "Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Funct…
View article: Modelling the structure of Zr-rich Pb(Zr1-xTix)O3, x = 0.4 by a multiphase approach.
Modelling the structure of Zr-rich Pb(Zr1-xTix)O3, x = 0.4 by a multiphase approach. Open
Solid solution perovskite Pb(Zr1-xTix)O3 (PZT) is an industrially important material. Despite the long history of experimental and theoretical studies, the structure of this material is still under intensive discussion. In this work, we ha…
View article: Perspective: Role of structure prediction in materials discovery and design
Perspective: Role of structure prediction in materials discovery and design Open
Materials informatics owes much to bioinformatics and the Materials Genome Initiative has been inspired by the Human Genome Project. But there is more to bioinformatics than genomes, and the same is true for materials informatics. Here we …
View article: 2D ice from first principles: structures and phase transitions
2D ice from first principles: structures and phase transitions Open
Despite relevance to disparate areas such as cloud microphysics and tribology, major gaps in the understanding of the structures and phase transitions of low-dimensional water ice remain. Here we report a first principles study of confined…