All Outputs (6)

Manipulating Interactions between Dielectric Particles with Electric Fields: A General Electrostatic Many-Body Framework (2022)
Journal Article
Hassan, M., Williamson, C., Baptiste, J., Braun, S., Stace, A. J., Besley, E., & Stamm, B. (2022). Manipulating Interactions between Dielectric Particles with Electric Fields: A General Electrostatic Many-Body Framework. Journal of Chemical Theory and Computation, 18(10), 6281-6296. https://doi.org/10.1021/acs.jctc.2c00008

We derive a rigorous analytical formalism and propose a numerical method for the quantitative evaluation of the electrostatic interactions between dielectric particles in an external electric field. This formalism also allows for inhomogeneous charge... Read More about Manipulating Interactions between Dielectric Particles with Electric Fields: A General Electrostatic Many-Body Framework.

Effective hamiltonian of crystal field method for periodic systems containing transition metals (2022)
Journal Article
Popov, I., Plekhanov, E., Tchougréeff, A., & Besley, E. (2022). Effective hamiltonian of crystal field method for periodic systems containing transition metals. Molecular Physics, Article e2106905. https://doi.org/10.1080/00268976.2022.2106905

Effective Hamiltonian of Crystal Field (EHCF) is a hybrid quantum chemical method originally developed for an accurate treatment of highly correlated d-shells in molecular complexes of transition metals. In the present work, we generalise the EHCF me... Read More about Effective hamiltonian of crystal field method for periodic systems containing transition metals.

Announcing the Winner of the Inaugural Nano Letters Seed Grant Program, East Asia Region (2022)
Journal Article
Besley, E., & Nuckolls, C. (2022). Announcing the Winner of the Inaugural Nano Letters Seed Grant Program, East Asia Region. Nano Letters, https://doi.org/10.1021/acs.nanolett.2c03054

Probing Graphene Defect Kinetics at Millisecond Time Resolution Using Direct Detection and Machine Learning (2022)
Journal Article
Huang, C., Allen, C., Skowron, S., Lobato, I., Sasaki, T., Van Aert, S., …Kirkland, A. (2022). Probing Graphene Defect Kinetics at Millisecond Time Resolution Using Direct Detection and Machine Learning. Microscopy and Microanalysis, 28(S1), 1794-1796. https://doi.org/10.1017/s1431927622007097

Computational Predictions for Effective Separation of Xenon/Krypton Gas Mixtures in the MFM Family of Metal-Organic Frameworks (2022)
Journal Article
Cooley, I., Efford, L., & Besley, E. (2022). Computational Predictions for Effective Separation of Xenon/Krypton Gas Mixtures in the MFM Family of Metal-Organic Frameworks. Journal of Physical Chemistry C, 126(28), 11475-11486. https://doi.org/10.1021/acs.jpcc.2c02237

This study shows that a range of separation applications for the MFM family of metal-organic frameworks (MOFs) can be expanded to include effective separations of Xe/Kr binary gas mixtures. The MFM family of copper paddlewheel-based, isoreticular MOF... Read More about Computational Predictions for Effective Separation of Xenon/Krypton Gas Mixtures in the MFM Family of Metal-Organic Frameworks.

Designing stable binary endohedral fullerene lattices (2022)
Journal Article
Miller, A., Halstead, M., Besley, E., & Stace, A. J. (2022). Designing stable binary endohedral fullerene lattices. Physical Chemistry Chemical Physics, 24(17), 10044-10052. https://doi.org/10.1039/d2cp00196a

Nanoparticle lattices and endohedral fullerenes have both been identified as potential building blocks for future electronic, magnetic and optical devices; here it is proposed that it could be possible to combine those concepts and design stable nano... Read More about Designing stable binary endohedral fullerene lattices.