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Forbes, Ruaridh, De Fanis, Alberto, Bomme, Cédric, Rolles, Daniel, Pratt, Stephen T., Powis, Ivan, Besley, Nicholas A., Nandi, Saikat, Milosavljević, Aleksandar R., Nicolas, Christophe, Bozek, John D., Underwood, Jonathan G. and Holland, David M.P. (2018) Auger electron angular distributions following excitation or ionization of the I 3d level in methyl iodide. The Journal of Chemical Physics, 149 (9). 094304. ISSN 0021-9606

Kerfoot, James, Korolkov, Vladimir V., Nizovtsev, Anton S., Jones, Ryan, Taniguchi, Takashi, Watanabe, Kenji, Lesanovsky, Igor, Olmos, Beatriz, Besley, Nicholas A., Besley, Elena and Beton, Peter H. (2018) Substrate-induced shifts and screening in the fluorescence spectra of supramolecular adsorbed organic monolayers. Journal of Chemical Physics . ISSN 1089-7690 (In Press)

Hanson-Heine, Magnus W.D., George, Michael W. and Besley, Nicholas A. (2018) Basis sets for the calculation of core-electron binding energies. Chemical Physics Letters, 699 . pp. 279-285. ISSN 0009-2614

Fouda, Adam E.A., Purnell, Gregory I. and Besley, Nicholas A. (2018) Simulation of ultra-fast dynamics effects in resonant inelastic x-ray scattering of gas-phase water. Journal of Chemical Theory and Computation . ISSN 1549-9626

Zhovtobriukh, Iurii, Besley, Nicholas A., Fransson, Thomas, Nilsson, Anders and Pettersson, Lars G.M. (2018) Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water. Journal of Chemical Physics, 148 (14). 144507/1-144507/. ISSN 1089-7690

Hanson-Heine, Magnus W.D., George, Michael W. and Besley, Nicholas A. (2018) Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes. Chemical Physics Letters . ISSN 0009-2614

Hanson-Heine, Magnus W.D., George, Michael W. and Besley, Nicholas A. (2018) Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems. Molecular Physics, 116 (11). pp. 1452-1459. ISSN 1362-3028

Fouda, Adam E.A. and Besley, Nicholas A. (2017) Assessment of basis sets for density functional theory based calculations of core electron spectroscopies. Theorectical Chemistry Accounts . ISSN 1432-2234 (In Press)

Fogarty, Richard M., Matthews, Richard P., Clough, Matthew T., Ashworth, Claire R., Brandt, Agnieszka, Corbett, Paul J., Palgrave, Robert G., Bourne, Richard A., Chamberlain, Thomas W., Vander Hoogerstraete, Tom, Thompson, Paul B.J., Hunt, Patricia A., Besley, Nicholas A. and Lovelock, Kevin R.J. (2017) NEXAFS spectroscopy of ionic liquids: experiments versus calculations. Physical Chemistry Chemical Physics . ISSN 1463-9076

Linton, Kirsty A., Wright, Timothy G. and Besley, Nicholas A. (2017) Quantum chemical study of the structure, spectroscopy and reactivity of NO+.(H2O)n=1-5 clusters. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences . ISSN 1471-2962 (In Press)

Reinhard, Marco, Auböck, Gerald, Besley, Nicholas A., Clark, Ian P., Greetham, Gregory M., Hanson-Heine, Magnus W.D., Horvath, Raphael, Murphy, Thomas S., Penfold, Thomas J., Towrie, Michael, George, Michael W. and Chergui, Majed (2017) Photoaquation mechanism of hexacyanoferrate(II) ions: ultrafast 2D UV and transient visible and IR spectroscopies. Journal of the American Chemical Society, 139 (21). pp. 7335-7347. ISSN 1520-5126

Suess, Christian J., Hirst, Jonathan D. and Besley, Nicholas A. (2017) Quantum chemical calculations of tryptophan→heme electron and excitation energy transfer rates in myoglobin. Journal of Computational Chemistry . ISSN 1096-987X

Hanson-Heine, Magnus W.D., George, Michael W. and Besley, Nicholas A. (2017) Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy. Journal of Chemical Physics, 146 (9). 094106. ISSN 1089-7690

Tailor, Pritesh M., Wheatley, Richard J. and Besley, Nicholas A. (2017) An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials. Carbon, 113 . pp. 299-308. ISSN 0008-6223

Chamberlain, Thomas W., Biskupek, Johannes, Skowron, Stephen T., Markevich, Alexander V., Kurasch, Simon, Reimer, Oliver, Walker, Kate F., Rance, Graham A., Xinliang, Feng, Müllen, Klaus, Turchanin, Andrey, Lebedeva, Maria A., Majouga, Alexander G., Nenajdenko, Valentin G., Kaiser, Ute, Besley, Nicholas A. and Khlobystov, Andrei N. (2017) Stop-frame filming and discovery of reactions at the single-molecule level by transmission electron microscopy. ACS Nano, 11 (3). pp. 2509-2520. ISSN 1936-086X

Hurd, Catherine A., Besley, Nicholas A. and Robinson, David (2016) A QM/MM study of the nature of the entatic state in plastocyanin. Journal of Computational Chemistry . ISSN 1096-987X

Besley, Nicholas A. (2016) Fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems. Journal of Chemical Theory and Computation, 12 (10). pp. 5018-5025. ISSN 1549-9626

Sadoon, Ahmed M., Sarma, Gautam, Cunningham, Ethan M., Tandy, Jon, Hanson-Heine, Magnus W.D., Besley, Nicholas A., Yang, Shengfu and Ellis, Andrew M. (2016) Infrared spectroscopy of NaCl(CH3OH)n complexes in helium nanodroplets. Journal of Physical Chemistry A, 120 (41). pp. 8085-8092. ISSN 1520-5215

Roper, Ian P.E. and Besley, Nicholas A. (2016) The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the X-ray emission spectroscopy of transition metal complexes. Journal of Chemical Physics, 144 . 114104/1-114104/9. ISSN 1089-7690

Hanson-Heine, Magnus W.D., Husseini, Fouad S., Hirst, J.D. and Besley, Nicholas A. (2016) Simulation of the two-dimensional infrared spectroscopy of peptides using localized normal modes. Journal of Chemical Theory and Computation, 12 (4). pp. 1905-1918. ISSN 1549-9626

Korolkov, Vladimir V., Svatek, Simon A., Summerfield, Alex, Kerfoot, James, Yang, Lixu, Taniguchi, Takashi, Watanabe, Kenji, Champness, Neil R., Besley, Nicholas A. and Beton, Peter H. (2015) van der Waals-induced chromatic shifts in hydrogen-bonded two-dimensional porphyrin arrays on boron nitride. ACS Nano, 9 (10). pp. 10347-10355. ISSN 1936-086X

Jeffs, Jay, Besley, Nicholas A., Stace, Anthony J., Sarma, Gautam, Cunningham, Ethan M., Boatwright, Adrian, Wang, Shengfu and Ellis, Andrew M. (2015) Metastable aluminium atoms floating on the surface of helium nanodroplets. Physical Review Letters, 114 (23). 233401/1-233401/5. ISSN 1079-7114

Hanson-Heine, Magnus W.D., Wrigglesworth, Alisdair, Uroos, Maliha, Calladine, James A., Murphy, Thomas S., Hamilton, Michelle, Clark, Ian P., Towrie, Michael, Dowden, James, Besley, Nicholas A. and George, Michael W. (2015) Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins. Journal of Chemical Physics, 142 (15). 154119/1-154119/7. ISSN 0021-9606

Briggs, Edward A. and Besley, Nicholas A. (2015) A density functional theory based analysis of photoinduced electron transfer in a triazacryptand based K+ sensor. Journal of Physical Chemistry A, 119 (12). pp. 2902-2907. ISSN 1089-5639

Ershova, Olga V., Klos, Jacek, Besley, Nicholas A. and Wright, Timothy G. (2015) Interaction of the NO 3pπ (C 2Π) Rydberg state with RG (RG = Ne, Kr, and Xe): potential energy surfaces and spectroscopy. Journal of Chemical Physics, 142 (3). 034311/1-034311/15. ISSN 0021-9606

Do, Hainam and Besley, Nicholas A. (2014) Calculation of the vibrational frequencies of carbon clusters and fullerenes with empirical potentials. Physical Chemistry Chemical Physics, 17 (5). pp. 3898-3908. ISSN 1463-9076

Wadey, J.D. and Besley, Nicholas A. (2014) Quantum chemical calculations of X-ray emission spectroscopy. Journal of Chemical Theory and Computation, 10 (10). pp. 4557-4564. ISSN 1549-9618

Briggs, Edward A. and Besley, Nicholas A. (2014) Modelling excited states of weakly bound complexes with density functional theory. Physical Chemistry Chemical Physics, 16 (28). pp. 14455-14462. ISSN 1463-9076

Summers, Peter A., Dawson, Joe, Ghiotto, Fabio, Hanson-Heine, Magnus W.D., Vuong, Khuong Q., Davies, E. Stephen, Sun, Xue-Z., Besley, Nicholas A., McMaster, Jonathan, George, Michael W. and Schröder, Martin (2014) Photochemical dihydrogen production using an analogue of the active site of [NiFe] hydrogenase. Inorganic Chemisry, 53 (9). pp. 4430-4439. ISSN 0020-1669

Do, Hainam and Besley, Nicholas A. (2013) Proton transfer or hemibonding? The structure and stability of radical cation clusters. Physical Chemistry Chemical Physics, 15 . pp. 16214-16219. ISSN 1463-9076

Do, Hainam, Deeth, Robert J. and Besley, Nicholas A. (2013) Computational study of the structure and electronic circular dichroism spectroscopy of blue copper proteins. Journal of Physical Chemistry B, 117 (27). pp. 8105-8112. ISSN 1520-52707

Do, Hainam and Besley, Nicholas A. (2013) Structure and bonding in ionized water clusters. Journal of Physical Chemistry A, 117 (25). pp. 5385-5391. ISSN 1089-5639

Hanson-Heine, Magnus W.D., George, Michael W. and Besley, Nicholas A. (2013) Calculating excited state properties using Kohn-Sham density functional theory. Journal of Chemical Physics, 138 (6). 064101/1-064101/8. ISSN 0021-9606

Do, Hainam and Besley, Nicholas A. (2012) Structural optimization of molecular clusters with density functional theory combined with basin hopping. Journal of Chemical Physics, 137 (13). 134106/1-134106/9. ISSN 0021-9606

Do, Hainam and Besley, Nicholas A. (2012) Theoretical study of the electronic spectra of small molecules that incorporate analogues of the copper-cysteine bond. Journal of Physical Chemistry A, 116 (33). pp. 8507-8514. ISSN 1089-5639