Selected Publications

45.	Strain-modulated defect engineering of two-dimensional materials. Santra, P., Ghaderzadeh, S., Ghorbani-Asl, M., Komsa, H.-P., Besley, E. and Krasheninnikov, A. V. npj 2D Materials and Applications 8, 33 (2024).
44.	Electronic structure and d-d spectrum of metal-organic frameworks with transition metal ions. Popov, I., Raenko, D., Tchougréeff, A. and Besley, E. Journal of Physical Chemistry C 127, 21749-21757 (2023).
43.	Chemical kinetics of metal single atom and nanocluster formation on surfaces: an example of Pt on hexagonal boron nitride. Popov, I., Ghaderzadeh, S., Kohlrausch, E. C., Norman, L. T., Slater, T. J. A., Aliev, G. N., Alhabeadi, H., Kaplan, A., Theis, W., Khlobystov, A. N., Fernandes, J. A. and Besley, E. Nano Letters 23, 8006-8012 (2023).
42.	Electroluminescence from a phthalocyanine monolayer encapsulated in a van der Waals tunnel diode. James, T., Bradford, J., Kerfoot, J., Korolkov, V. V., Alkhamisi, M., Taniguchi, T., Watanabe, K., Nizovtsev, A. S., Antolín, E., Besley, E., Svatek, S. A. and Beton, P. H. Molecular Physics, e2197081 (2023).
41.	Designing stable binary endohedral fullerene lattices. Miller, A., Halstead, M., Besley, E. and Stace, A. J. Physical Chemistry Chemical Physics 24, 10044-10052 (2022).
40.	N-doping enabled defect-engineering of MoS₂ for enhanced and selective adsorption of CO₂: A DFT approach. Enujekwu, F. M., Zhang, Y., Ezeh, C. I., Zhao, H., Xu, M., Besley, E., George, M. W., Besley, N. A., Do, H. and Wu, T. Applied Surface Science, 542, 148556 (2021).
39.	Molecular quantum rings formed from a π-conjugated macrocycle. Judd, C. J., Nizovtsev, A. S., Plougmann, R., Kondratuk, D. V., Anderson, H. L., Besley, E. and Saywell, A. Physical Review Letters 125, 206803 (2020).
38.	Nanostructuring of the fast ion conductor, lithium nitride. Tapia-Ruiz, N., Gordon, A. G., Jewell, C. M., Edwards, H. K., Dunnill, C. W., Blackman, J. M., Snape, C. P., Brown, P. D., MacLaren, I., Baldoni, M., Besley, E., Titman, J. J. and Gregory, D. H. Nature Communications 11, 4492 (2020).
37.	The interaction of hydrogen with the van der Waals crystal ɣ-InSe. Felton, J., Blundo, E., Ling, S., Glover, J., Kudrynskyi, Z. R., Makarovsky, O., Kovalyuk, Z. D., Besley, E., Walker, G., Polimeni, A. and Patane, A. Molecules 25, 2526 (2020).
36.	Noncovalent passivation of supported phosphorene for device applications: from morphology to electronic properties. Lorenzoni, A., Baldoni, M., Besley, E. and Mercuri, F. Phys. Chem. Chem. Phys. 22, 12482-12488 (2020).
35.	Triplet excitation and electroluminescence from a supramolecular monolayer embedded in a boron nitride tunnel barrier. Svatek, S. A., Kerfoot, J., Summerfield, A., Nizovtsev, A. S., Korolkov, V. V., Taniguchi, T., Watanabe, K., Antolín, E., Besley, E. and Beton, P. H. Nano Letters 20, 278-283 (2020).
34.	Ordering, flexibility and frustration in arrays of porphyrin nanorings. Summerfield A., Baldoni, M., Kondratuk, D. V., Anderson, H. L., Whitelam, S., Garrahan, J. P., Besley, E. and Beton, P. H. Nature Communications 10, 2932 (2019).
33.	Epitaxial multilayers of alkanes on two-dimensional black phosphorus as passivating and electrically insulating nanostructures. Bolognesi, M., Brucale, M., Lorenzoni, A., Prescimone, F., Moschetto, S., Korolkov, V. V., Baldoni, M., Serrano-Ruiz, M., Caporali, M., Mercuri, F., Besley, E., Muccini, M., Peruzzini, M., Beton, P. H. and Toffanin, S. Nanoscale 11, 17252-17261 (2019).
32.	Steric and electronic control of 1,3-dipolar cycloaddition reactions in carbon nanotube nanoreactors. Miners, S. A., Fay, M. W., Baldoni, M., Besley, E., Khlobystov, A. N. and Rance, G. A. Journal of Physical Chemistry C 123, 6294-6302 (2019).
31.	The adsorption of hexacontane on hexagonal boron nitride. Albar, J. D., Korolkov, V. V., Baldoni, M., Watanabe, K., Taniguchi, T., Besley, E. and Beton, P. H. Journal of Physical Chemistry C 122, 27575-27581 (2018).
30.	Atomistic simulations of the efficiency of Ge and Pt ion implantation into graphene. Åhlgren, E. H., Markevich, A. and Besley, E. Journal of Physical Chemistry C 122, 25700-25708 (2018).
29.	The growth and fluorescence of phthalocyanine monolayers, thin films and multilayers on hexagonal boron nitride. Alkhamisi, M., Korolkov, V. V., Nizovtsev, A. S., Kerfoot, J., Taniguchi, T., Watanabe, K., Besley, N. A., Besley, E. and Beton, P. H. Chemical Communications 54, 12021-12024 (2018).
28.	Substrate-induced shifts and screening in the fluorescence spectra of supramolecular adsorbed organic monolayers. Kerfoot, J., Korolkov, V. V., Nizovtsev, A. S., Jones, R., Taniguchi, T., Watanabe, K., Lesanovsky, I., Olmos, B., Besley, N. A., Besley, E. and Beton, P. H. Journal of Chemical Physics 149, 054701 (2018).
27.	Implanting germanium into graphene. Tripathi, M., Markevich, A., Böttger, R., Facsko, S., Besley E., Kotakoski, J., Susi, T. ACS Nano 12, 4641-4647 (2018).
26.	Supramolecular heterostructures formed by sequential epitaxial deposition of two-dimensional hydrogen-bonded arrays. Korolkov, V. V., Baldoni, M., Watanabe K., Taniguchi, T., Besley E. and Beton P. H. Nature Chemistry 9, 1191-1197 (2017).
25.	Direct measurement of electron transfer in nanoscale host-guest systems: metallocenes in carbon nanotubes. McSweeney R. L., Chamberlain, T. W., Baldoni, M., Lebedeva, M. A., Davies, E. S., Besley, E. and Khlobystov, A. N. Chemistry - A European Journal 22, 13540 - 13549 (2016).
24.	Stabilising the lowest energy charge-separated state in a {metal chromophore - fullerene} assembly: a tuneable panchromatic absorbing donor acceptor triad. Lebedeva, M. A., Chamberlain, T. W., Scattergood, P. A., Delor, M., Sazanovich, I. V., Weinstein, J. A., Davies, E. S., Suyetin, M., Besley, E., Schröder, M. and Khlobystov, A. N. Edge Article, Chemical Science 7, 5908-5921 (2016).
23.	The influence hydrogen atom addition has on charge switching during motion of the metal atom in endohedral Ca@C₆₀H₄ isomers. Raggi, G., Besley, E. and Stace, A. J. Philosophical Transactions of the Royal Society A 374: 20150319 (2016).
22.	Investigation of the interactions and bonding between carbon and group-VIII metals at the atomic scale. Zoberbier, T., Chamberlain, T. W., Biskupek, J., Suyetin, M., Majouga, A. G., Besley, E., Kaiser, U. and Khlobystov, A. N. Small, 12, 1649-1657 (2016).
21.	Mechanisms of monovacancy diffusion in graphene. Wadey, J. D., Markevich, A., Robertson, A., Warner, J., Kirkland, A. and Besley, E. Chemical Physics Letters 648, 161-165 (2016).
20.	Energetics of atomic scale structure changes in graphene. Skowron, S. T., Lebedeva, I. V., Popov, A. M., Bichoutskaia, E. Chemical Society Reviews 44, 3143-3176 (2015).
19.	Adsorbate-induced curvature and stiffening of graphene. Svatek, S. A., Scott, O. R., Rivett, J. P. H., Wright, K., Baldoni, M., Bichoutskaia, E., Taniguchi, T., Watanabe, K., Marsden, A. J., Wilson, N. R. and Beton, P. H. Nano Letters 15, 159-164 (2015).
18.	Switching intermolecular interactions by confinement in carbon nanotubes. Chamberlain, T. W., Lebedeva, M. A., Abuajwa, W., Suyetin, M., Lewis, W., Bichoutskaia, E., Schröder, M. and Khlobystov, A. N. Chemical Communications 51, 648-651 (2015).
17.	Epitaxial retrieval of a disappearing polymorph. Tidey, J., O'Connor, A., Markevich, A., Bichoutskaia, E., Cavan, J., Lawrance, G., Wong, H., McMaster, J., Schröder, M. and Blake, A. Crystal Growth and Design 15, 115-123 (2015).
16.	Cyclometallated platinum(II) complexes containing NHC ligands: synthesis, characterization, photophysics and their application as emitters in OLEDs. Solomatina, A. I., Krupenya, D. V., Gurzhii, V. V., Zlatkin, I., Pushkarev, A. P., Bochkarev, M. N., Besley, N. A., Bichoutskaia, E. and Tunik, S. P. Dalton Transactions 44, 7152-7162 (2015).
15.	Polarisation charge switching through the motion of metal atoms trapped in fullerene cages. Raggi, G., Stace, A. J. and Bichoutskaia, E. Phys. Chem. Chem. Phys. 16, 23869-23873 (2014)
14.	Formation of nickel-carbon heterofullerenes under electron irradiation. Sinitsa, A. S., Lebedeva, I. V., Knizhnik, A. A., Popov, A. M., Skowron, S. T. and Bichoutskaia, E. Dalton Transactions 43, 7499-7513 (2014).
13.	Transition metal complexes of a salen-fullerene diad: redox and catalytically active nanostructures for delivery of metals in nanotubes. Lebedeva, M. A., Chamberlain, T. W., Davies E. S., Mancel, D., Thomas, B. E., Suyetin, M., Bichoutskaia, E., Schröder, M. and Khlobystov, A. N. European Journal of Chemistry, 19, 11999-12008 (2013).
12.	Stability and dynamics of vacancy in graphene flakes: edge effects. Santana, A., Popov, A. and Bichoutskaia, E. Chem. Phys. Lett. 557, 80-87 (2013).
11.	Meso-scale modelling of shock wave propagation in a SiC/Al nanocomposite reinforced with WS₂-inorganic fullerene nanoparticles. Volkova, E. I., Jones, A., Brooks, R., Zhu, Y. and Bichoutskaia, E. Composite Structures 96, 601-605 (2013).
10.	Sequential multiscale modelling of SiC/Al nanocompositeis reinforced with WS₂ nanoparticles under static loading. Volkova, E. I., Jones, A., Brooks, R., Zhu, Y. and Bichoutskaia, E. Physical Review B 86, 104111 (2012).
9.	Controlling the regioselectivity of the hydrosilylation reaction in carbon nanoreactors. Solomonsz, W. A., Rance, G. A., Suyetin, M., La Torre, A., Bichoutskaia, E. and Khlobystov, A. N. European Journal of Chemistry 18, 13180-13187 (2012).
8.	Study of polycyclic aromatic hydrocarbons adsorbed on graphene using density functional theory with empirical dispersion corrections. Ershova, O. V., Lillestolen, T. C. and Bichoutskaia, E. Phys. Chem. Chem. Phys. 12, 6483-6491 (2010).
7.	Ab initio calculations of the walls shear strength of carbon nanotubes. Bichoutskaia, E., Ershova, O.V., Lozovik, Y. E. and Popov, A.M. Technical Physics Letters (Russian journal) 35(7), 666-669 (2009).
6.	Modelling interwall interactions in carbon nanotubes: fundamentals and device applications. Bichoutskaia E. Invited Article for Triennial Issue 'Chemistry & Engineering' of Phil. Trans. R. Soc. A 365, 2893-2906 (2007).
5.	Structure and energetics of LiF chains as a model for low dimensional alkali halide nanocrystals. Bichoutskaia E. and Pyper N. C. Chem. Phys. Lett. 423, 234-239 (2006).
4.	Multi - walled nanotubes: commensurate - incommensurate phase transition and NEMS applications. Bichoutskaia E., Heggie M. I., Lozovik Y. E. and Popov A. M. Fullerenes Nanotubes and Carbon Nanostructures 14, 131-140 (2006).
3.	Diffusion of walls in double - walled carbon nanotubes. Bichoutskaia E., Heggie M. I., Lozovik Y. E. and Popov A. M. Fullerenes Nanotubes and Carbon Nanostructures 14, 215-220 (2006).
2.	Interwall interaction and elastic properties of carbon nanotubes. Bichoutskaia E., Heggie M. I., Popov A. M. and Lozovik Y. E. Phys. Rev. B 73, 045435 (2006).
1.	Ab initio study of relative motion of walls in carbon nanotubes. Bichoutskaia E., Popov A. M., El-Barbary A., Heggie M. I. and Lozovik Y. E. Phys. Rev. B 71, 113403 (2005).