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Understanding the Electron Beam Resilience of Two-Dimensional Conjugated Metal–Organic Frameworks (2024)
Journal Article
Mücke, D., Cooley, I., Liang, B., Wang, Z., Park, S., Dong, R., …Kaiser, U. (2024). Understanding the Electron Beam Resilience of Two-Dimensional Conjugated Metal–Organic Frameworks. Nano Letters, 24(10), 3014–3020. https://doi.org/10.1021/acs.nanolett.3c04125

Knowledge of the atomic structure of layer-stacked two-dimensional conjugated metal–organic frameworks (2D c-MOFs) is an essential prerequisite for establishing their structure–property correlation. For this, atomic resolution imaging is often the me... Read More about Understanding the Electron Beam Resilience of Two-Dimensional Conjugated Metal–Organic Frameworks.

The significance of multipole interactions for the stability of regular structures composed from charged particles. (2024)
Journal Article
Lindgren, E. B., Avis, H., Miller, A., Stamm, B., Besley, E., & Stace, A. J. (2024). The significance of multipole interactions for the stability of regular structures composed from charged particles. Journal of Colloid and Interface Science, 663, Article 458-466. https://doi.org/10.1016/j.jcis.2024.02.146

Identifying the forces responsible for stabilising binary particle lattices is key to the controlled fabrication of many new materials. Experiments have shown that the presence of charge can be integral to the formation of ordered arrays; however, a... Read More about The significance of multipole interactions for the stability of regular structures composed from charged particles..

Direct Deposition of Copper Atoms onto Graphitic Step Edges Lowers Overpotential and Improves Selectivity of Electrocatalytic CO2 Reduction (2024)
Working Paper
Thangamuthu, M., Burwell, T., Aliev, G., Ghaderzadeh, S., Kohlrausch, E., Chen, Y., …Khlobystov, A. Direct Deposition of Copper Atoms onto Graphitic Step Edges Lowers Overpotential and Improves Selectivity of Electrocatalytic CO2 Reduction

Minimizing our reliance on bulk precious metals is to increase the fraction of surface atoms and improve the metal-support interface. In this work, we employ a solvent/ligand/counterion-free method to deposit copper in the atomic form directly onto a... Read More about Direct Deposition of Copper Atoms onto Graphitic Step Edges Lowers Overpotential and Improves Selectivity of Electrocatalytic CO2 Reduction.

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.

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.

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.

The influence of surface charge on the coalescence of ice and dust particles in the mesosphere and lower thermosphere (2021)
Journal Article
Baptiste, J., Williamson, C., Fox, J., Stace, A. J., Hassan, M., Braun, S., …Besley, E. (2021). The influence of surface charge on the coalescence of ice and dust particles in the mesosphere and lower thermosphere. Atmospheric Chemistry and Physics, 21(11), 8735-8745. https://doi.org/10.5194/acp-21-8735-2021

Agglomeration of charged ice and dust particles in the mesosphere and lower thermosphere is studied using a classical electrostatic approach, which is extended to capture the induced polarisation of surface charge. Collision outcomes are predicted wh... Read More about The influence of surface charge on the coalescence of ice and dust particles in the mesosphere and lower thermosphere.

A high-throughput screening of metal–organic framework based membranes for biogas upgrading (2021)
Journal Article
Glover, J., & Besley, E. (2021). A high-throughput screening of metal–organic framework based membranes for biogas upgrading. Faraday Discussions, 231, 235-257. https://doi.org/10.1039/d1fd00005e

Applications of biomethane as a source of renewable energy and transport fuel rely heavily on successful implementation of purification methods capable of removing undesirable impurities from biogas and increasing its calorific content. Metal–organic... Read More about A high-throughput screening of metal–organic framework based membranes for biogas upgrading.

Selective Gas Uptake and Rotational Dynamics in a (3,24)-Connected Metal–Organic Framework Material (2021)
Journal Article
Trenholme, W. J., Kolokolov, D. I., Bound, M., Argent, S. P., Gould, J. A., Li, J., …Schröder, M. (2021). Selective Gas Uptake and Rotational Dynamics in a (3,24)-Connected Metal–Organic Framework Material. Journal of the American Chemical Society, 143(9), 3348–3358. https://doi.org/10.1021/jacs.0c11202

The desolvated (3,24)-connected metal-organic framework (MOF) material, MFM-160a, [Cu3(L)(H2O)3] [H6L = 1,3,5-triazine-2,4,6-tris(aminophenyl-4-isophthalic acid)] exhibits excellent high pressure uptake of CO2 (110 wt% at 20 bar, 298 K) and highly se... Read More about Selective Gas Uptake and Rotational Dynamics in a (3,24)-Connected Metal–Organic Framework Material.

Fission gas released from molten salt reactor fuel: the case of noble gas short life radioisotopes for radiopharmaceutical application (2021)
Journal Article
Degueldre, C., Dawson, R., Cooley, I., & Besley, E. (2021). Fission gas released from molten salt reactor fuel: the case of noble gas short life radioisotopes for radiopharmaceutical application. Medicine in Novel Technology and Devices, 10, Article 100057. https://doi.org/10.1016/j.medntd.2021.100057

The present study explores the potential of fission gas (Kr and Xe short life radioisotopes) released from a molten salt reactor, the separation of these noble gases using specific absorbents under well fixed conditions and the utilisation of these r... Read More about Fission gas released from molten salt reactor fuel: the case of noble gas short life radioisotopes for radiopharmaceutical application.

The influence of surface charge on the coalescence of ice and dust particles in the mesosphere (2020)
Working Paper
Baptiste, J., Williamson, C., Fox, J., Stace, A. J., Hassan, M., Braun, S., …Besley, E. The influence of surface charge on the coalescence of ice and dust particles in the mesosphere

Agglomeration of charged ice and dust particles in the mesosphere is studied using a classical electrostatic approach, which is extended to capture the induced polarisation of surface charge. Collision outcomes are predicted whilst varying particle s... Read More about The influence of surface charge on the coalescence of ice and dust particles in the mesosphere.

N-doping enabled defect-engineering of MoS2 for enhanced and selective adsorption of CO2: A DFT approach (2020)
Journal Article
Enujekwu, F. M., Zhang, Y., Ezeh, C. I., Zhao, H., Xu, M., Besley, E., …Wu, T. (2021). N-doping enabled defect-engineering of MoS2 for enhanced and selective adsorption of CO2: A DFT approach. Applied Surface Science, 542, Article 148556. https://doi.org/10.1016/j.apsusc.2020.148556

A density functional theory study was conducted to analyze CO2 adsorption on defective and non-defective MoS2 surfaces with or without nitrogen doping. The MoS2_1VS and MoS2_1VMo_3NS were found exhibiting outstanding adsorption activity and stability... Read More about N-doping enabled defect-engineering of MoS2 for enhanced and selective adsorption of CO2: A DFT approach.

Molecular Quantum Rings Formed from a π -Conjugated Macrocycle (2020)
Journal Article
Judd, C. J., Nizovtsev, A. S., Plougmann, R., Kondratuk, D. V., Anderson, H. L., Besley, E., & Saywell, A. (2020). Molecular Quantum Rings Formed from a π -Conjugated Macrocycle. Physical Review Letters, 125(20), Article 206803. https://doi.org/10.1103/PhysRevLett.125.206803

The electronic structure of a molecular quantum ring (stacks of 40-unit cyclic porphyrin polymers) is characterized via scanning tunneling microscopy and scanning tunneling spectroscopy. Our measurements access the energetic and spatial distribution... Read More about Molecular Quantum Rings Formed from a π -Conjugated Macrocycle.

Porous Metal–Organic Polyhedra: Morphology, Porosity, and Guest Binding (2020)
Journal Article
Argent, S. P., Da Silva, I., Greenaway, A., Savage, M., Humby, J., Davies, A. J., …Schröder, M. (2020). Porous Metal–Organic Polyhedra: Morphology, Porosity, and Guest Binding. Inorganic Chemistry, 59(21), 15646-15658. https://doi.org/10.1021/acs.inorgchem.0c01935

Designing porous materials which can selectively adsorb CO2 or CH4 is an important environmental and industrial goal which requires an understanding of the host-guest interactions involved at the atomic scale. Metal-organic polyhedra (MOPs) showing p... Read More about Porous Metal–Organic Polyhedra: Morphology, Porosity, and Guest Binding.

Low dimensional nanostructures of fast ion conducting lithium nitride (2020)
Journal Article
Tapia-Ruiz, N., Gordon, A. G., Jewell, C. M., Edwards, H. K., Dunnill, C. W., Blackman, J. M., …Gregory, D. H. (2020). Low dimensional nanostructures of fast ion conducting lithium nitride. Nature Communications, 11, Article 4492. https://doi.org/10.1038/s41467-020-17951-6

As the only stable binary compound formed between an alkali metal and nitrogen, lithium nitride is a material with remarkable properties and a model material for energy applications involving the transport of lithium ions. Following a materials desig... Read More about Low dimensional nanostructures of fast ion conducting lithium nitride.

Low dimensional nanostructures of fast ion conducting lithium nitride (2020)
Journal Article
Tapia-Ruiz, N., Gordon, A. G., Jewell, C. M., Edwards, H. K., Dunnill, C. W., Blackman, J. M., …Gregory, D. H. (2020). Low dimensional nanostructures of fast ion conducting lithium nitride. Nature Communications, 11(1), Article 4492. https://doi.org/10.1038/s41467-020-17951-6

© 2020, The Author(s). As the only stable binary compound formed between an alkali metal and nitrogen, lithium nitride possesses remarkable properties and is a model material for energy applications involving the transport of lithium ions. Following... Read More about Low dimensional nanostructures of fast ion conducting lithium nitride.

Atomic mechanism of metal crystal nucleus formation in a single-walled carbon nanotube (2020)
Journal Article
Cao, K., Biskupek, J., Stoppiello, C. T., McSweeney, R. L., Chamberlain, T. W., Liu, Z., …Kaiser, U. (2020). Atomic mechanism of metal crystal nucleus formation in a single-walled carbon nanotube. Nature Chemistry, 12, 921–928. https://doi.org/10.1038/s41557-020-0538-9

Knowing how crystals nucleate at the atomic scale is crucial for understanding, and in turn controlling, the structure and properties of a wide variety of materials. However, because of the scale and highly dynamic nature of nuclei, the formation and... Read More about Atomic mechanism of metal crystal nucleus formation in a single-walled carbon nanotube.

Bond Dissociation and Reactivity of HF and H2O in a Nano Test Tube (2020)
Journal Article
Biskupek, J., Skowron, S. T., Stoppiello, C. T., Alom, S., Rance, G. A., Fung, K. L. Y., …Khlobystov, A. N. (2020). Bond Dissociation and Reactivity of HF and H2O in a Nano Test Tube. ACS Nano, https://doi.org/10.1021/acsnano.0c02661

Molecular motion and bond dissociation are two of the most fundamental phenomena underpinning the properties of molecular materials. We entrapped HF and H2O molecules within the fullerene C60 cage, encapsulated within a single-walled carbon nanotube... Read More about Bond Dissociation and Reactivity of HF and H2O in a Nano Test Tube.

The Interaction of Hydrogen with the van der Waals Crystal ?-InSe (2020)
Journal Article
Felton, J., Blundo, E., Ling, S., Glover, J., Kudrynskyi, Z. R., Makarovsky, O., …Patané, A. (2020). The Interaction of Hydrogen with the van der Waals Crystal γ-InSe. Molecules, 25(11), Article 2526. https://doi.org/10.3390/molecules25112526

The emergence of the hydrogen economy requires development in the storage, generation and sensing of hydrogen. The indium selenide (?-InSe) van der Waals (vdW) crystal shows promise for technologies in all three of these areas. For these applications... Read More about The Interaction of Hydrogen with the van der Waals Crystal ?-InSe.

Noncovalent passivation of supported phosphorene for device applications: from morphology to electronic properties (2020)
Journal Article
Lorenzoni, A., Baldoni, M., Besley, E., & Mercuri, F. (2020). Noncovalent passivation of supported phosphorene for device applications: from morphology to electronic properties. Physical Chemistry Chemical Physics, 2020(22), 12482-12488. https://doi.org/10.1039/d0cp00939c

An interface between poly(methyl-methacrylate) PMMA-supported phosphorene and layers of linear alkane chains has been studied computationally to reveal an efficient route to noncovalent passivation in terms of the effective coverage of surface area.... Read More about Noncovalent passivation of supported phosphorene for device applications: from morphology to electronic properties.

Self?Assembly Behavior of Oppositely Charged Inverse Bipatchy Microcolloids (2020)
Journal Article
Naderi Mehr, F., Grigoriev, D., Heaton, R., Baptiste, J., Stace, A. J., Puretskiy, N., …Böker, A. (2020). Self‐Assembly Behavior of Oppositely Charged Inverse Bipatchy Microcolloids. Small, 16(4), Article 2000442. https://doi.org/10.1002/smll.202000442

A directed attractive interaction between predefined “patchy” sites on the surfaces of anisotropic microcolloids can provide them with the ability to self‐assemble in a controlled manner to build target structures of increased complexity. An importan... Read More about Self?Assembly Behavior of Oppositely Charged Inverse Bipatchy Microcolloids.

Electrostatic interactions between spheroidal dielectric particles (2020)
Journal Article
Derbenev, I. N., Filippov, A. V., Stace, A. J., & Besley, E. (2020). Electrostatic interactions between spheroidal dielectric particles. Journal of Chemical Physics, 152(2), Article 024121. https://doi.org/10.1063/1.5129756

Theory is developed to address the significant problem of electrostatic interactions between charged polarizable dielectric spheroids. The electrostatic force is defined by particle dimensions and charge, dielectric constants of the interacting parti... Read More about Electrostatic interactions between spheroidal dielectric particles.

Triplet Excitation and Electroluminescence from a Supramolecular Monolayer Embedded in a Boron Nitride Tunnel Barrier (2019)
Journal Article
Svatek, S. A., Kerfoot, J., Summerfield, A., Nizovtsev, A. S., Korolkov, V. V., Taniguchi, T., …Beton, P. H. (2020). Triplet Excitation and Electroluminescence from a Supramolecular Monolayer Embedded in a Boron Nitride Tunnel Barrier. Nano Letters, 20(1), 278-283. https://doi.org/10.1021/acs.nanolett.9b03787

© 2019 American Chemical Society. We show that ordered monolayers of organic molecules stabilized by hydrogen bonding on the surface of exfoliated few-layer hexagonal boron nitride (hBN) flakes may be incorporated into van der Waals heterostructures... Read More about Triplet Excitation and Electroluminescence from a Supramolecular Monolayer Embedded in a Boron Nitride Tunnel Barrier.

Interaction between particles with inhomogeneous surface charge distributions: Revisiting the Coulomb fission of dication molecular clusters (2019)
Journal Article
Filippov, A. V., Chen, X., Harris, C., Stace, A. J., & Besley, E. (2019). Interaction between particles with inhomogeneous surface charge distributions: Revisiting the Coulomb fission of dication molecular clusters. Journal of Chemical Physics, 151(15), https://doi.org/10.1063/1.5119347

An analytical solution describing the electrostatic interaction between particles with inhomogeneous surface charge distributions has been developed. For particles, each carrying a single charge, the solution equates to the presence of a point charge... Read More about Interaction between particles with inhomogeneous surface charge distributions: Revisiting the Coulomb fission of dication molecular clusters.

Resonant inelastic X-ray scattering of a Ru photosensitizer: Insights from individual ligands to the electronic structure of the complete molecule (2019)
Journal Article
Temperton, R. H., Skowron, S. T., Handrup, K., Gibson, A. J., Nicolaou, A., Jaouen, N., …O’Shea, J. N. (2019). Resonant inelastic X-ray scattering of a Ru photosensitizer: Insights from individual ligands to the electronic structure of the complete molecule. Journal of Chemical Physics, 151(7), 1-9. https://doi.org/10.1063/1.5114692

N 1s Resonant Inelastic X-ray Scattering (RIXS) was used to probe the molecular electronic structure of the ruthenium photosensitizer complex cis-bis(isothiocyanato) bis(2,2′-bipyridyl-4,4′-dicarboxylato) ruthenium(II), known as “N3.” In order to int... Read More about Resonant inelastic X-ray scattering of a Ru photosensitizer: Insights from individual ligands to the electronic structure of the complete molecule.

Epitaxial multilayers of alkanes on two-dimensional black phosphorus as passivating and electrically insulating nanostructures (2019)
Journal Article
Bolognesi, M., Brucale, M., Lorenzoni, A., Prescimone, F., Moschetto, S., Korolkov, V. V., …Toffanin, S. (2019). Epitaxial multilayers of alkanes on two-dimensional black phosphorus as passivating and electrically insulating nanostructures. Nanoscale, 11(37), 17252-17261. https://doi.org/10.1039/c9nr01155b

© The Royal Society of Chemistry. Mechanically exfoliated two-dimensional (2D) black phosphorus (bP) is epitaxially terminated by monolayers and multilayers of tetracosane, a linear alkane, to form a weakly interacting van der Waals heterostructure.... Read More about Epitaxial multilayers of alkanes on two-dimensional black phosphorus as passivating and electrically insulating nanostructures.

Ordering, Flexibility and Frustration in Arrays of Porphyrin Nanorings (2019)
Journal Article
Summerfield, A., Baldoni, M., Kondratuk, D. V., Anderson, H. L., Whitelam, S., Garrahan, J. P., …Beton, P. H. (2019). Ordering, Flexibility and Frustration in Arrays of Porphyrin Nanorings. Nature Communications, 10, Article 2932. https://doi.org/10.1038/s41467-019-11009-y

The regular packing of atoms, molecules and nanoparticles provides the basis for the understanding of structural order within condensed phases of matter. Typically the constituent particles are considered to be rigid with a fixed shape. Here we show,... Read More about Ordering, Flexibility and Frustration in Arrays of Porphyrin Nanorings.

The effects of encapsulation on damage to molecules by electron radiation (2019)
Journal Article
Skowron, S. T., Roberts, S. L., Khlobystov, A. N., & Besley, E. (2019). The effects of encapsulation on damage to molecules by electron radiation. Micron, 120, 96-103. https://doi.org/10.1016/j.micron.2019.02.007

Encapsulation of materials imaged by high resolution transmission electron microscopy presents a promising route to the reduction of sample degradation, both independently and in combination with other traditional solutions to controlling radiation d... Read More about The effects of encapsulation on damage to molecules by electron radiation.

Steric and electronic control of 1,3-dipolar cycloaddition reactions in carbon nanotube nanoreactors (2019)
Journal Article
Miners, S. A., Fay, M. W., Baldoni, M., Besley, E., Khlobystov, A. N., & Rance, G. A. (2019). Steric and electronic control of 1,3-dipolar cycloaddition reactions in carbon nanotube nanoreactors. Journal of Physical Chemistry C, 123(10), 6294-6302. https://doi.org/10.1021/acs.jpcc.9b01190

The use of single-walled carbon nanotubes as effective nanoreactors for preparative bimolecular reactions has been demonstrated for the first time. We show that the extreme spatial confinement of guest reactant molecules inside host carbon nanotubes... Read More about Steric and electronic control of 1,3-dipolar cycloaddition reactions in carbon nanotube nanoreactors.

Synthesis and characterisation of rylene diimide dimers using molecular handcuffs (2019)
Journal Article
Yang, L., Langer, P., Davies, E. S., Baldoni, M., Wickham, K., Besley, N. A., …Champness, N. R. (2019). Synthesis and characterisation of rylene diimide dimers using molecular handcuffs. Chemical Science, 10(13), 3723-3732. https://doi.org/10.1039/c9sc00167k

A strategy for positioning, and loosely connecting, molecules in close proximity using mechanically interlocked handcuffs is described. The strategy is demonstrated using rylene diimides, creating dimeric structures in which two components are linked... Read More about Synthesis and characterisation of rylene diimide dimers using molecular handcuffs.

Adsorption of Hexacontane on Hexagonal Boron Nitride (2018)
Journal Article
Albar, J. D., Korolkov, V. V., Baldoni, M., Watanabe, K., Taniguchi, T., Besley, E., & Beton, P. H. (2018). Adsorption of Hexacontane on Hexagonal Boron Nitride. Journal of Physical Chemistry C, 122(48), 27575-27581. https://doi.org/10.1021/acs.jpcc.8b10167

© 2018 American Chemical Society. We have investigated the adsorption of hexacontane (C60H122) on hexagonal boron nitride (hBN) using atomic force microscopy (AFM). The molecules can be deposited either by sublimation or from solution and form lamell... Read More about Adsorption of Hexacontane on Hexagonal Boron Nitride.

Atomistic Simulations of the Efficiencies of Ge and Pt Ion Implantation into Graphene (2018)
Journal Article
Åhlgren, E. H., Markevich, A., & Besley, E. (2018). Atomistic Simulations of the Efficiencies of Ge and Pt Ion Implantation into Graphene. Journal of Physical Chemistry C, 122(44), 25700-25708. https://doi.org/10.1021/acs.jpcc.8b07306

Recent success in the direct implantation of 74Ge+ ion, the heaviest atomic impurity to date, into monolayer graphene presents a general question of the efficiency of low-energy ion implantation technique for heavy atoms. A comparative computational... Read More about Atomistic Simulations of the Efficiencies of Ge and Pt Ion Implantation into Graphene.

The growth and fluorescence of phthalocyanine monolayers, thin films and multilayers on hexagonal boron nitride (2018)
Journal Article
Alkhamisi, M., Korolkov, V. V., Nizovtsev, A. S., Kerfoot, J., Taniguchi, T., Watanabe, K., …Beton, P. H. (2018). The growth and fluorescence of phthalocyanine monolayers, thin films and multilayers on hexagonal boron nitride. Chemical Communications, 54(85), 12021-12024. https://doi.org/10.1039/C8CC06304D

Free-base phthalocyanine forms distinct interfacial phases and thin films on hexagonal boron nitride including a monolayer arrangement as determined using high resolution atomic force microscopy. The phases reveal significant differences in photolumi... Read More about The growth and fluorescence of phthalocyanine monolayers, thin films and multilayers on hexagonal boron nitride.

Pore-filling contamination in metal–organic frameworks (2018)
Journal Article
Glover, J., & Besley, E. (2018). Pore-filling contamination in metal–organic frameworks. Physical Chemistry Chemical Physics, 20(36), 23616-23624. https://doi.org/10.1039/c8cp04769c

Tuneable pore sizes, ordered crystal structures, and large surface areas are some of the main attractive features of metal–organic frameworks (MOFs). To fully understand the structure–property relationships of these materials, accurate characterisati... Read More about Pore-filling contamination in metal–organic frameworks.

Comparison of atomic scale dynamics for the middle and late transition metal nanocatalysts (2018)
Journal Article
Cao, K., Zoberbier, T., Biskupek, J., Botos, A., McSweeney, R. L., Kurtoglu, A., …Khlobystov, A. N. (2018). Comparison of atomic scale dynamics for the middle and late transition metal nanocatalysts. Nature Communications, 9, 1-10. https://doi.org/10.1038/s41467-018-05831-z

Catalysis of chemical reactions by nanosized clusters of transition metals holds the key to the provision of sustainable energy and materials. However, the atomistic behaviour of nanocatalysts still remains largely unknown due to uncertainties associ... Read More about Comparison of atomic scale dynamics for the middle and late transition metal nanocatalysts.

Substrate-induced shifts and screening in the fluorescence spectra of supramolecular adsorbed organic monolayers (2018)
Journal Article
Kerfoot, J., Korolkov, V. V., Nizovtsev, A. S., Jones, R., Taniguchi, T., Watanabe, K., …Beton, P. H. (2018). Substrate-induced shifts and screening in the fluorescence spectra of supramolecular adsorbed organic monolayers. Journal of Chemical Physics, 149(5), Article 054701. https://doi.org/10.1063/1.5041418

We have investigated the influence of the substrate on the fluorescence of adsorbed organic molecules. Monolayer films of perylene-3,4,9,10-tetracarboxylic-3,4,9,10-diimide (PTCDI), a supramolecular network formed from PTCDI and melamine, and perylen... Read More about Substrate-induced shifts and screening in the fluorescence spectra of supramolecular adsorbed organic monolayers.

Electrostatic interactions between charged dielectric particles in an electrolyte solution: constant potential boundary conditions (2018)
Journal Article
Derbenev, I. N., Filippov, A. V., Stace, A. J., & Besley, E. (2018). Electrostatic interactions between charged dielectric particles in an electrolyte solution: constant potential boundary conditions. Soft Matter, 14(26), 5480-5487. https://doi.org/10.1039/c8sm01068d

The problem of electrostatic interactions between colloidal particles in an electrolyte solution has been solved within the Debye–Hückel approximation using the boundary condition of constant potential. The model has been validated in two independent... Read More about Electrostatic interactions between charged dielectric particles in an electrolyte solution: constant potential boundary conditions.

An integral equation approach to calculate electrostatic interactions in many-body dielectric systems (2018)
Journal Article
Lindgren, E. B., Stace, A. J., Polack, E., Maday, Y., Stamm, B., & Besley, E. (2018). An integral equation approach to calculate electrostatic interactions in many-body dielectric systems. Journal of Computational Physics, 371, 712-731. https://doi.org/10.1016/j.jcp.2018.06.015

In this article, a numerical method to compute the electrostatic interaction energy and forces between many dielectric particles is presented. The computational method is based on a Galerkin approximation of an integral equation formulation, which is... Read More about An integral equation approach to calculate electrostatic interactions in many-body dielectric systems.

Implanting Germanium into Graphene (2018)
Journal Article
Tripathi, M., Markevich, A., Böttger, R., Facsko, S., Besley, E., Kotakoski, J., & Susi, T. (2018). Implanting Germanium into Graphene. ACS Nano, 12(5), 4641-4647. https://doi.org/10.1021/acsnano.8b01191

Incorporating heteroatoms into the graphene lattice may be used to tailor its electronic, mechanical and chemical properties, although directly observed substitutions have thus far been limited to incidental Si impurities and P, N and B dopants intro... Read More about Implanting Germanium into Graphene.

Enhancement of CO2 uptake and selectivity in a metal-organic framework by incorporation of thiophene functionality (2018)
Journal Article
Bolotov, V. A., Kovalenko, K. A., Samsonenko, D. G., Han, X., Zhang, X., Smith, G. L., …Schröder, M. (2018). Enhancement of CO2 uptake and selectivity in a metal-organic framework by incorporation of thiophene functionality. Inorganic Chemistry, 57(9), https://doi.org/10.1021/acs.inorgchem.8b00138

The complex [Zn2(tdc)2dabco] (H2tdc = thiophene-2,5-dicarboxylic acid; dabco = 1,4-diazabicyclooctane) shows a remarkable increase in CO2 uptake and CO2/N2 selectivity compared to the non-thiophene analogue [Zn2(bdc)2dabco] (H2bdc = benzene-1,4-dica... Read More about Enhancement of CO2 uptake and selectivity in a metal-organic framework by incorporation of thiophene functionality.

Dynamic simulations of many-body electrostatic self-assembly (2018)
Journal Article
Lindgren, E. B., Stamm, B., Maday, Y., Besley, E., & Stace, A. J. (2018). Dynamic simulations of many-body electrostatic self-assembly. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences, https://doi.org/10.1098/rsta.2017.0143

Two experimental studies relating to electrostatic self-assembly have been the subject of dynamic computer simulations, where the consequences of changing the charge and the dielectric constant of the materials concerned have been explored. One serie... Read More about Dynamic simulations of many-body electrostatic self-assembly.

Electrostatic self-assembly: understanding the significance of the solvent (2017)
Journal Article
Lindgren, E. B., Derbenev, I. N., Khachatourian, A., Chan, H., Stace, A. J., & Besley, E. (2018). Electrostatic self-assembly: understanding the significance of the solvent. Journal of Chemical Theory and Computation, 14(2), https://doi.org/10.1021/acs.jctc.7b00647

The electrostatic deposition of particles has become a very effective route to the assembly of many nanoscale materials. However, fundamental limitations to the process are presented by the choice of solvent, which can either suppress or promote self... Read More about Electrostatic self-assembly: understanding the significance of the solvent.

Supramolecular heterostructures formed by sequential epitaxial deposition of two-dimensional hydrogen-bonded arrays (2017)
Journal Article
Korolkov, V. V., Baldoni, M., Watanabe, K., Taniguchi, T., Besley, E., & Beton, P. H. (2017). Supramolecular heterostructures formed by sequential epitaxial deposition of two-dimensional hydrogen-bonded arrays. Nature Chemistry, 9(12), 1191-1197. https://doi.org/10.1038/nchem.2824

© 2017 Macmillan Publishers Limited, part of Springer Nature. All rights reserved. Two-dimensional (2D) supramolecular arrays provide a route to the spatial control of the chemical functionality of a surface, but their deposition is in almost all cas... Read More about Supramolecular heterostructures formed by sequential epitaxial deposition of two-dimensional hydrogen-bonded arrays.

Chemical Reactions of Molecules Promoted and Simultaneously Imaged by the Electron Beam in Transmission Electron Microscopy (2017)
Journal Article
Skowron, S. T., Chamberlain, T. W., Biskupek, J., Kaiser, U., Besley, E., & Khlobystov, A. N. (2017). Chemical Reactions of Molecules Promoted and Simultaneously Imaged by the Electron Beam in Transmission Electron Microscopy. Accounts of Chemical Research, 50(8), 1797-1807. https://doi.org/10.1021/acs.accounts.7b00078

The main objective of this Account is to assess the challenges of transmission electron microscopy (TEM) of molecules, based on over 15 years of our work in this field, and to outline the opportunities in studying chemical reactions under the electro... Read More about Chemical Reactions of Molecules Promoted and Simultaneously Imaged by the Electron Beam in Transmission Electron Microscopy.

Coulomb fission in multiply charged molecular clusters: Experiment and theory (2017)
Journal Article
Harris, C., Baptiste, J., Lindgren, E. B., Besley, E., & Stace, A. J. (2017). Coulomb fission in multiply charged molecular clusters: Experiment and theory. Journal of Chemical Physics, 146(16), Article 164302. https://doi.org/10.1063/1.4981918

A series of three multiply charged molecular clusters, (C6H6)nz+ (benzene), (CH3CN)nz+ (acetonitrile), and (C4H8O)nz+ (tetrahydrofuran), where the charge z is either 3 or 4, have been studied for the purpose of identifying patterns of behaviour close... Read More about Coulomb fission in multiply charged molecular clusters: Experiment and theory.

The right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks (2017)
Journal Article
Lennox, M. J., Bound, M., Henley, A., & Besley, E. (2017). The right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks. Molecular Simulation, 43(10-11), 828-837. https://doi.org/10.1080/08927022.2017.1301665

In recent years, the use of computational tools to aid in the evaluation, understanding and design of advanced porous materials for gas storage and separation processes has become ever-more widespread. High-performance computing facilities have becom... Read More about The right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks.

Tailoring porosity and rotational dynamics in a series of octacarboxylate metal-organic frameworks (2017)
Journal Article
Moreau, F., Kolokolov, D. L., Stepanov, A. G., Easun, T. L., Dailly, A., Lewis, W., …Schröder, M. (2017). Tailoring porosity and rotational dynamics in a series of octacarboxylate metal-organic frameworks. Proceedings of the National Academy of Sciences, 114(12), 3056-3061. https://doi.org/10.1073/pnas.1615172114

Modulation and precise control of porosity of metal-organic frameworks (MOFs) are of critical importance to their materials function. Here we report the first modulation of porosity for a series of isoreticular octacarboxylate MOFs, denoted MFM-180 t... Read More about Tailoring porosity and rotational dynamics in a series of octacarboxylate metal-organic frameworks.

Stop-frame filming and discovery of reactions at the single-molecule level by transmission electron microscopy (2017)
Journal Article
Chamberlain, T. W., Biskupek, J., Skowron, S. T., Markevich, A. V., Kurasch, S., Reimer, O., …Khlobystov, A. N. (2017). Stop-frame filming and discovery of reactions at the single-molecule level by transmission electron microscopy. ACS Nano, 11(3), 2509-2520. https://doi.org/10.1021/acsnano.6b08228

We report an approach – named chemTEM – to follow chemical transformations at the single-molecule level with the electron beam of a transmission electron microscope (TEM) applied as both a tuneable source of energy and a sub-Angstrom imaging probe. D... Read More about Stop-frame filming and discovery of reactions at the single-molecule level by transmission electron microscopy.

The effect of like-charge attraction on aerosol growth in the atmosphere of Titan (2016)
Journal Article
Lindgren, E. B., Stamm, B., Chan, H., Maday, Y., Stace, A. J., & Besley, E. (2017). The effect of like-charge attraction on aerosol growth in the atmosphere of Titan. Icarus, 291, 245-253. https://doi.org/10.1016/j.icarus.2016.12.013

The formation of aerosols in the atmosphere of Titan is based extensively onion-neutral chemistry and physical condensation processes. Herein it is shown that the formation of aerosols may also occur through an alternative pathway that involves the p... Read More about The effect of like-charge attraction on aerosol growth in the atmosphere of Titan.

Computational evaluation of the impact of incorporated nitrogen and oxygen heteroatoms on the affinity of polyaromatic ligands for carbon dioxide and methane in metal–organic frameworks (2016)
Journal Article
Henley, A., Lennox, M. J., Easun, T. L., Moreau, F., Schröder, M., & Besley, E. (2016). Computational evaluation of the impact of incorporated nitrogen and oxygen heteroatoms on the affinity of polyaromatic ligands for carbon dioxide and methane in metal–organic frameworks. Journal of Physical Chemistry C, 48(120), 27342-27348. https://doi.org/10.1021/acs.jpcc.6b08767

Density functional theory is employed to explore the binding of carbon dioxide and methane in a series of isoreticular metal–organic frameworks, with particular emphasis on understanding the impact of directly incorporated nitrogen and oxygen heteroa... Read More about Computational evaluation of the impact of incorporated nitrogen and oxygen heteroatoms on the affinity of polyaromatic ligands for carbon dioxide and methane in metal–organic frameworks.

Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal-Organic Framework (2016)
Journal Article
Benson, O., da Silva, I., Argent, S. P., Cabot, R., Savage, M., Godfrey, H. G., …Schröder, M. (2016). Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal-Organic Framework. Journal of the American Chemical Society, 138(45), 14828–14831. https://doi.org/10.1021/jacs.6b08059

An amide-functionalized metal organic framework (MOF) material, MFM-136, shows a high CO2 uptake of 12.6 mmol g–1 at 20 bar and 298 K. MFM-136 is the first example of an acylamide pyrimidyl isophthalate MOF without open metal sites and, thus, provide... Read More about Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal-Organic Framework.

Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal-Organic Framework (2016)
Journal Article
Benson, O., da Silva, I., Argent, S. P., Cabot, R., Savage, M., Godfrey, H. G., …Schröder, M. (2016). Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal-Organic Framework. Journal of the American Chemical Society, 138(45), 14828-14831. https://doi.org/10.1021/jacs.6b08059

An amide-functionalized metal organic framework (MOF) material, MFM-136, shows a high CO2 uptake of 12.6 mmol g–1 at 20 bar and 298 K. MFM-136 is the first example of an acylamide pyrimidyl isophthalate MOF without open metal sites and, thus, provide... Read More about Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal-Organic Framework.

Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal–Organic Framework (2016)
Journal Article
Benson, O., da Silva, I., Argent, S. P., Cabot, R., Savage, M., Godfrey, H. G., …Schröder, M. (2016). Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal–Organic Framework. Journal of the American Chemical Society, 138(45), 14828-14831. https://doi.org/10.1021/jacs.6b08059

An amide-functionalised metal organic frame-work (MOF) material, MFM-136, shows a high CO2 uptake of 12.6 mmol g-1 at 20 bar and 298 K. MFM-136 is the first example of acylamide pyrimidyl isophthalate MOF without open metal sites, and thus provides a... Read More about Amides Do Not Always Work: Observation of Guest Binding in an Amide-Functionalized Porous Metal–Organic Framework.

Dynamic behavior of single Fe atoms embedded in graphene (2016)
Journal Article
Markevich, A. V., Baldoni, M., Warner, J. H., Kirkland, A. I., & Besley, E. (2016). Dynamic behavior of single Fe atoms embedded in graphene. Journal of Physical Chemistry C, 120(38), 21998-22003. https://doi.org/10.1021/acs.jpcc.6b06554

The effect of electron irradiation on the dynamic behavior of Fe atoms, embedded into monovacancy (Fe@MV) and divacancy (Fe@DV) defects in graphene, has been investigated using ab initio molecular dynamics. This study reveals the detailed mechanisms... Read More about Dynamic behavior of single Fe atoms embedded in graphene.

Electrostatic interactions between charged dielectric particles in an electrolyte solution (2016)
Journal Article
Derbenev, I. N., Filippov, A. V., Stace, A. J., & Besley, E. (2016). Electrostatic interactions between charged dielectric particles in an electrolyte solution. Journal of Chemical Physics, 145(8), Article 084103. https://doi.org/10.1063/1.4961091

Theory is developed to address a significant problem of how two charged dielectric particles interact in the presence of a polarizable medium that is a dilute solution of a strong electrolyte. The electrostatic force is defined by characteristic para... Read More about Electrostatic interactions between charged dielectric particles in an electrolyte solution.

Direct Measurement of Electron Transfer in Nanoscale Host-Guest Systems: Metallocenes in Carbon Nanotubes (2016)
Journal Article
McSweeney, R. L., Chamberlain, T. W., Baldoni, M., Lebedeva, M. A., Davies, E. S., Besley, E., & Khlobystov, A. N. (2016). Direct Measurement of Electron Transfer in Nanoscale Host-Guest Systems: Metallocenes in Carbon Nanotubes. Chemistry - A European Journal, 22(38), 13540-13549. https://doi.org/10.1002/chem.201602116

Electron‐transfer processes play a significant role in host–guest interactions and determine physicochemical phenomena emerging at the nanoscale that can be harnessed in electronic or optical devices, as well as biochemical and catalytic systems. A n... Read More about Direct Measurement of Electron Transfer in Nanoscale Host-Guest Systems: Metallocenes in Carbon Nanotubes.

Growth of single-layer boron nitride dome-shaped nanostructures catalysed by iron clusters (2016)
Journal Article
Torre, A. L., Åhlgren, E. H., Fay, M. W., Ben Romdhane, F., Skowron, S. T., Parmenter, C., …Banhart, F. (2016). Growth of single-layer boron nitride dome-shaped nanostructures catalysed by iron clusters. Nanoscale, 8(32), 15079-15085. https://doi.org/10.1039/c6nr03474h

© 2016 The Royal Society of Chemistry. We report on the growth and formation of single-layer boron nitride dome-shaped nanostructures mediated by small iron clusters located on flakes of hexagonal boron nitride. The nanostructures were synthesized in... Read More about Growth of single-layer boron nitride dome-shaped nanostructures catalysed by iron clusters.

Observation of Binding and Rotation of Methane and Hydrogen within a Functional Metal-Organic Framework (2016)
Journal Article
Savage, M., da Silva, I., Johnson, M., Carter, J. H., Newby, R., Suyetin, M., …Schröder, M. (2016). Observation of Binding and Rotation of Methane and Hydrogen within a Functional Metal-Organic Framework. Journal of the American Chemical Society, 138(29), 9119-9127. https://doi.org/10.1021/jacs.6b01323.s003

The key requirement for a portable store of natural gas is to maximize the amount of gas within the smallest possible space. The packing of methane (CH4) in a given storage medium at the highest possible density is, therefore, a highly desirable but... Read More about Observation of Binding and Rotation of Methane and Hydrogen within a Functional Metal-Organic Framework.

Observation of Binding and Rotation of Methane and Hydrogen within a Functional Metal–Organic Framework (2016)
Journal Article
Carter, J. H., Savage, M., da Silva, I., Johnson, M., Newby, R., Suyetin, M., …Schröder, M. (2016). Observation of Binding and Rotation of Methane and Hydrogen within a Functional Metal–Organic Framework. Journal of the American Chemical Society, 138(29), 9119-9127. https://doi.org/10.1021/jacs.6b01323

The key requirement for a portable store of natural gas is to maximize the amount of gas within the smallest possible space. The packing of methane (CH4) in a given storage medium at the highest possible density is, therefore, a highly desirable but... Read More about Observation of Binding and Rotation of Methane and Hydrogen within a Functional Metal–Organic Framework.

Stabilising the lowest energy charge-separated state in a {metal chromophore - fullerene} assembly: a tuneable panchromatic absorbing donor-acceptor triad (2016)
Journal Article
Lebedeva, M. A., Chamberlain, T. W., Scattergood, P. A., Delor, M., Sazanovich, I. V., Davies, E. S., …Khlobystov, A. N. (in press). Stabilising the lowest energy charge-separated state in a {metal chromophore - fullerene} assembly: a tuneable panchromatic absorbing donor-acceptor triad. Chemical Science, 9, https://doi.org/10.1039/c5sc04271b

Photoreduction of fullerene and the consequent stabilisation of a charge-separated state in a donor-acceptor assembly have been achieved, overcoming the common problem of a fullerene-based triplet state being an energy sink that prevents charge-separ... Read More about Stabilising the lowest energy charge-separated state in a {metal chromophore - fullerene} assembly: a tuneable panchromatic absorbing donor-acceptor triad.

Effective Binding of Methane Using a Weak Hydrogen Bond (2016)
Journal Article
Henley, A., Bound, M., & Besley, E. (2016). Effective Binding of Methane Using a Weak Hydrogen Bond. Journal of Physical Chemistry A, 120(20), 3701-3709. https://doi.org/10.1021/acs.jpca.6b03331

The weak hydrogen bond is an important type of noncovalent interaction, which has been shown to contribute to stability and conformation of proteins and large biochemical membranes, stereoselectivity, crystal packing, and effective gas storage in por... Read More about Effective Binding of Methane Using a Weak Hydrogen Bond.

Mechanisms of monovacancy diffusion in graphene (2016)
Journal Article
Wadey, J. D., Markevich, A., Robertson, A., Warner, J., Kirkland, A., & Besley, E. (2016). Mechanisms of monovacancy diffusion in graphene. Chemical Physics Letters, 648, 161-165. https://doi.org/10.1016/j.cplett.2016.02.005

A comprehensive investigation of monovacancy diffusion in graphene has been carried out with the use of density functional theory and the climbing image nudged elastic band method. An out-of-plane spiro structure is found for the first-order saddle p... Read More about Mechanisms of monovacancy diffusion in graphene.

Investigation of the Interactions and Bonding between Carbon and Group VIII Metals at the Atomic Scale (2016)
Journal Article
Zoberbier, T., Chamberlain, T. W., Biskupek, J., Suyetin, M., Majouga, A. G., Besley, E., …Khlobystov, A. N. (2016). Investigation of the Interactions and Bonding between Carbon and Group VIII Metals at the Atomic Scale. Small, 12(12), 1649-1657. https://doi.org/10.1002/smll.201502210

The nature and dynamics of bonding between Fe, Ru, Os, and single-walled carbon nanotubes (SWNTs) is studied by aberration-corrected high-resolution transmission electron microscopy (AC-HRTEM). The metals catalyze a wide variety of different transfor... Read More about Investigation of the Interactions and Bonding between Carbon and Group VIII Metals at the Atomic Scale.

Electron beam controlled covalent attachment of small organic molecules to graphene (2016)
Journal Article
Markevich, A., Kurasch, S., Lehtinen, O., Reimer, O., Feng, X., Müllen, K., …Besley, E. (2016). Electron beam controlled covalent attachment of small organic molecules to graphene. Nanoscale, 8(5), 2711-2719. https://doi.org/10.1039/c5nr07539d

The electron beam induced functionalization of graphene through the formation of covalent bonds between free radicals of polyaromatic molecules and CC bonds of pristine graphene surface has been explored using first principles calculations and high-r... Read More about Electron beam controlled covalent attachment of small organic molecules to graphene.

Transmission Electron Microscopy: Isotope Substitution Extends the Lifetime of Organic Molecules in Transmission Electron Microscopy (Small 5/2015) (2015)
Journal Article
Chamberlain, T. W., Biskupek, J., Skowron, S. T., Bayliss, P. A., Bichoutskaia, E., Kaiser, U., & Khlobystov, A. N. (2015). Transmission Electron Microscopy: Isotope Substitution Extends the Lifetime of Organic Molecules in Transmission Electron Microscopy (Small 5/2015). Small, 11(5), 510-510. https://doi.org/10.1002/smll.201570027

Decreasing the energy of the electron beam in transmission electron microscopy (TEM) improves the stability of inorganic molecules, however, organic molecules become surprisingly less stable under these conditions. On page 622, E. Bichoutskaia, U. Ka... Read More about Transmission Electron Microscopy: Isotope Substitution Extends the Lifetime of Organic Molecules in Transmission Electron Microscopy (Small 5/2015).

Adsorbate-induced curvature and stiffening of graphene (2014)
Journal Article
Svatek, S. A., Scott, O. R., Rivett, J. P., Wright, K., Baldoni, M., Bichoutskaia, E., …Beton, P. H. (2015). Adsorbate-induced curvature and stiffening of graphene. Nano Letters, 15(1), https://doi.org/10.1021/nl503308c

The adsorption of the alkane tetratetracontane (TTC, C44H90) on graphene induces the formation of a curved surface stabilized by a gain in adsorption energy. This effect arises from a curvature-dependent variation of a moiré pattern due to the mismat... Read More about Adsorbate-induced curvature and stiffening of graphene.

A Robust Binary Supramolecular Organic Framework (SOF) with High CO2 Adsorption and Selectivity (2014)
Journal Article
Lü, J., Perez-Krap, C., Suyetin, M., Alsmail, N. H., Yan, Y., Yang, S., …Schröder, M. (2014). A Robust Binary Supramolecular Organic Framework (SOF) with High CO2 Adsorption and Selectivity. Journal of the American Chemical Society, 136(37), 12828-12831. https://doi.org/10.1021/ja506577g

A robust binary hydrogen-bonded supramolecular organic framework (SOF-7) has been synthesized by solvothermal reaction of 1,4-bis-(4-(3,5-dicyano-2,6 dipyridyl)dihydropyridyl)benzene (1) and 5,5’-bis-(azanediyl)-oxalyl-diisophthalic acid (2). Single... Read More about A Robust Binary Supramolecular Organic Framework (SOF) with High CO2 Adsorption and Selectivity.

A Novel Bismuth-Based Metal-Organic Framework for High Volumetric Methane and Carbon Dioxide Adsorption (2014)
Journal Article
Savage, M., Yang, S., Suyetin, M., Bichoutskaia, E., Lewis, W., Blake, A. J., …Schröder, M. (2014). A Novel Bismuth-Based Metal-Organic Framework for High Volumetric Methane and Carbon Dioxide Adsorption. Chemistry - A European Journal, 20(26), 8024-8029. https://doi.org/10.1002/chem.201304799

Solvothermal reaction of H4L (L = biphenyl-3,3’,5,5’-tetracarboxylate) and Bi(NO3)3·(H2O)5 in a mixture of DMF/MeCN/H2O in the presence of piperazine and nitric acid at 100 oC for 10 h affords the solvated metal-organic polymer [Bi2(L)1.5(H2O)2]·(DMF... Read More about A Novel Bismuth-Based Metal-Organic Framework for High Volumetric Methane and Carbon Dioxide Adsorption.

Analysis of High and Selective Uptake of CO2in an Oxamide-Containing {Cu2(OOCR)4}-Based Metal-Organic Framework (2014)
Journal Article
Alsmail, N. H., Suyetin, M., Yan, Y., Cabot, R., Krap, C. P., Lü, J., …Schröder, M. (2014). Analysis of High and Selective Uptake of CO2in an Oxamide-Containing {Cu2(OOCR)4}-Based Metal-Organic Framework. Chemistry - A European Journal, 20(24), 7317-7324. https://doi.org/10.1002/chem.201304005

The porous framework [Cu2(H2O)2L].4H2O.2DMA ((H¬4¬L = oxalylbis(azanediyl)diisophthalic acid; DMA = N,N-dimethylacetamide), denoted NOTT-125, is formed by connection of {Cu2(RCOO)4} paddlewheels with the isophthalate linkers in L4-. A single crystal... Read More about Analysis of High and Selective Uptake of CO2in an Oxamide-Containing {Cu2(OOCR)4}-Based Metal-Organic Framework.

A partially interpenetrated metal-organic framework for selective hysteretic sorption of carbon dioxide (2012)
Journal Article
Yang, S., Lin, X., Lewis, W., Suyetin, M., Bichoutskaia, E., Parker, J. E., …Schröder, M. (2012). A partially interpenetrated metal-organic framework for selective hysteretic sorption of carbon dioxide. Nature Materials, 11(8), 710-716. https://doi.org/10.1038/nmat3343

The selective capture of carbon dioxide in porous materials has potential for the storage and purification of fuel and flue gases. However, adsorption capacities under dynamic conditions are often insufficient for practical applications, and strategi... Read More about A partially interpenetrated metal-organic framework for selective hysteretic sorption of carbon dioxide.