Jonathan M. Skelton

Oct 23, 2024 | pubs.rsc.org | Rizwan Nabi |Benjamin Atkinson |Jakob K. Staab |Jonathan M. Skelton

The impact of low-energy phonon lifetimes on the magnetic relaxation in a dysprosocenium single-molecule magnet Developing molecular spin technologies requires microscopic knowledge of their spin-dynamics. Calculation of phonon modes, phonon scattering and spin-phonon coupling for a dysprosocenium single-molecule magnet (SMM) give simulations of spin-dynamics that agree with experiment.

Aug 19, 2024 | dx.doi.org | Ioanna Pallikara |Jonathan M. Skelton |Lauren Hatcher |Anuradha R. Pallipurath

Special IssuePublished as part of Crystal Growth & Design special issue “Legacy and Future Impact of the Cambridge Structural Database: A Tribute to Olga Kennard”. 1. IntroductionClick to copy section linkSection link copied!In the age of “big data”, one can only marvel at the foresight Dr Olga Kennard had when she established the Cambridge Crystallographic Data Centre (CCDC) in 1965.

Jul 10, 2024 | zenodo.org | Anthony Onwuli |Alex Moriarty |Dan Davies |Adam Jackson |Aron Walsh |Jonathan M. Skelton | +5 more

<!-- Release notes generated using configuration in .github/release.yml at master --> What's Changed smact_validity function now available to check if a composition would pass the SMACT chemical filters by @AntObi in https://github.com/WMD-group/SMACT/pull/252 [WIP] Add option to use pre-supplied embeddings within SMACT for the dopant_prediction module by @AntObi in https://github.com/WMD-group/SMACT/pull/260 Fix tests by @AntObi in https://github.com/WMD-group/SMACT/pull/233 If eneg None...

Mar 28, 2024 | dx.doi.org | Matthew Brown |Jonathan M. Skelton |de Groot

Noncovalent interactions play an important role in a wide range of chemical properties. (1) In molecular crystals, these interactions contribute to polymorphism, where molecules form multiple crystal structures with different physical properties including, but not limited to, color (2) and solubility. (3) This makes the fundamental understanding of polymorphism an essential topic in modern structural chemistry.

Dec 14, 2023 | pubs.rsc.org | Sophie Guillemot |Ady Suwardi |Nikolas Kaltsoyannis |Jonathan M. Skelton

Impact of crystal structure on the lattice thermal conductivity of the IV-VI chalcogenides We present a detailed comparative study of the lattice thermal conductivity κlatt of ten reported phases of the IV-VI chalcogenides GeSe, GeTe, SnSe and SnTe, calculated within the single-mode relaxation-time approximation based on third-order interatomic force constants.