All Outputs (5)

Do Residual Solvent Molecules Always Hinder Gas Sorption in Metal-Organic Frameworks? (2023)
Journal Article
Cooley, I., & Besley, E. (2024). Do Residual Solvent Molecules Always Hinder Gas Sorption in Metal-Organic Frameworks?. Chemistry of Materials, https://doi.org/10.1021/acs.chemmater.3c01940

The nature and magnitude of effects of residual solvent on gas uptake and selectivity in metal-organic frameworks (MOFs) have been systematically studied using high-throughput Monte Carlo simulations in the Grand Canonical ensemble. We focus on the u... Read More about Do Residual Solvent Molecules Always Hinder Gas Sorption in Metal-Organic Frameworks?.

Electronic Structure and d–d Spectrum of Metal–Organic Frameworks with Transition-Metal Ions (2023)
Journal Article
Popov, I., Raenko, D., Tchougréeff, A., & Besley, E. (2023). Electronic Structure and d–d Spectrum of Metal–Organic Frameworks with Transition-Metal Ions. Journal of Physical Chemistry C, 127(44), 21749–21757. https://doi.org/10.1021/acs.jpcc.3c05025

The electronic structure of metal–organic frameworks (MOFs) containing transition metal (TM) ions represents a significant and largely unresolved computational challenge due to limited solutions to the quantitative description of low-energy excitatio... Read More about Electronic Structure and d–d Spectrum of Metal–Organic Frameworks with Transition-Metal Ions.

Chemical Kinetics of Metal Single Atom and Nanocluster Formation on Surfaces: An Example of Pt on Hexagonal Boron Nitride (2023)
Journal Article
Popov, I., Ghaderzadeh, S., Kohlrausch, E. C., Norman, L. T., Slater, T. J. A., Aliev, G. N., …Besley, E. (2023). Chemical Kinetics of Metal Single Atom and Nanocluster Formation on Surfaces: An Example of Pt on Hexagonal Boron Nitride. Nano Letters, https://doi.org/10.1021/acs.nanolett.3c01968

The production of atomically dispersed metal catalysts remains a significant challenge in the field of heterogeneous catalysis due to coexistence with continuously packed sites such as nanoclusters and nanoparticles. This work presents a comprehensiv... Read More about Chemical Kinetics of Metal Single Atom and Nanocluster Formation on Surfaces: An Example of Pt on Hexagonal Boron Nitride.

Recent Developments in the Methods and Applications of Electrostatic Theory (2023)
Journal Article
Besley, E. (2023). Recent Developments in the Methods and Applications of Electrostatic Theory. Accounts of Chemical Research, 56(17), 2267–2277. https://doi.org/10.1021/acs.accounts.3c00068

The review improves our understanding of how electrostatic interactions in the electrolyte, gas phase, and on surfaces can drive the fragmentation and assembly of particles. This is achieved through the overview of our advanced theoretical and comput... Read More about Recent Developments in the Methods and Applications of Electrostatic Theory.

Electroluminescence from a phthalocyanine monolayer encapsulated in a van der Waals tunnel diode (2023)
Journal Article
James, T., Bradford, J., Kerfoot, J., Korolkov, V. V., Alkhamisi, M., Taniguchi, T., …Beton, P. H. (2023). Electroluminescence from a phthalocyanine monolayer encapsulated in a van der Waals tunnel diode. Molecular Physics, 121(7-8), Article e2197081. https://doi.org/10.1080/00268976.2023.2197081

Monolayers of free base phthalocyanine (H2Pc) are grown on monolayer and few-layer exfoliated flakes of hexagonal boron nitride (hBN) which are subsequently integrated into a van der Waals tunnel diode. This heterostructure consists of two thin hBN f... Read More about Electroluminescence from a phthalocyanine monolayer encapsulated in a van der Waals tunnel diode.