Ligand Engineering in Cu(II) Paddle Wheel Metal-Organic Frameworks for Enhanced Electrical Conductivity

Autor: Aron Walsh, Jessica K. Bristow, Joaquín Calbo, Matthias Golomb

We report the electronic structure of two metal-organic frameworks (MOFs) with copper paddle wheel nodes connected by a N2(C2H4)3 (DABCO) ligand with accessible nitrogen lone pairs. The coordination is predicted, from first-principles density functio

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a528d1acdbecf6feb62f2a58d3d2a595
https://doi.org/10.26434/chemrxiv.12213275.v1

Anharmonic Origin of Giant Thermal Displacements in the Metal-Organic Framework UiO-67

Autor: Aron Walsh, Katrine L. Svane, Jessica K. Bristow

The crystallography of mechanically soft materials such as hybrid organic–inorganic compounds often reveals large thermal displacement factors and partially occupied lattice sites, which can arise from static or dynamic disorder. A combination of a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5b0a38435b0fc24681971ff8c9e292c3
http://hdl.handle.net/10044/1/54175

A general forcefield for accurate phonon properties of metal-organic frameworks

Autor: Katrine L. Svane, Jonathan M. Skelton, Aron Walsh, Julian D. Gale, Jessica K. Bristow

Publikováno v: Bristow, J K, Skelton, J M, Svane, K L, Walsh, A & Gale, J D 2016, ' A general forcefield for accurate phonon properties of metal-organic frameworks ', Physical Chemistry Chemical Physics, vol. 18, no. 42, pp. 29316-29329 . https://doi.org/10.1039/c6cp05106e

We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are calculated us

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::48951707e70624d38b6707d79ee36413

Transferable force field for metal-organic frameworks from first-principles: BTW-FF

Autor: Davide Tiana, Jessica K. Bristow, Aron Walsh

Publikováno v: ResearcherID
Journal of Chemical Theory and Computation
Bristow, J K, Tiana, D & Walsh, A 2014, ' Transferable force field for metal-organic frameworks from first-principles : BTW-FF ', Journal of Chemical Theory and Computation, vol. 10, no. 10, pp. 4644-4652 . https://doi.org/10.1021/ct500515h

We present an ab-initio derived force field to describe the structural and mechanical properties of metal–organic frameworks (or coordination polymers). The aim is a transferable interatomic potential that can be applied to MOFs regardless of metal

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7a2d8e5b0cf8922a27b02d6b39ac55b6
https://hdl.handle.net/10468/6420

Microscopic origin of the optical processes in blue sapphire

Autor: Aron Walsh, Stephen C. Parker, Scott M. Woodley, C. Richard A. Catlow, Jessica K. Bristow

Publikováno v: Bristow, J K, Parker, S C, A. Catlow, C R, Woodley, S M & Walsh, A 2013, ' Microscopic origin of the optical processes in blue sapphire ', Chemical Communications, vol. 49, no. 46, pp. 5259-5261 . https://doi.org/10.1039/c3cc41506f

Al2O3 changes from transparent to a range of intense colours depending on the chemical impurities present. In blue sapphire, Fe and Ti are incorporated; however, the chemical process that gives rise to the colour has long been debated. Atomistic mode

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d9946d18eb5ceb5b19ba80ee4dfbe489
https://purehost.bath.ac.uk/ws/files/20811507/Walsh_2013_ChemComm_49_5259.pdf