Research Repository

See what's under the surface


Dimers of acetic acid in helium nanodroplets (2018)
Journal Article
Davies, J. A., Hanson-Heine, M. W. D., Besley, N. A., Shirley, A., Trowers, J., Yang, S., & Ellis, A. M. (2018). Dimers of acetic acid in helium nanodroplets. Physical Chemistry Chemical Physics, doi:10.1039/c8cp05934a

The structural arrangement of small carboxylic acid molecules in the liquid phase remains a controversial topic. Some studies indicate a dominance of the cyclic dimer that prevails in the gas phase, whilst other studies favor short fragments of the i... Read More

Simulation of the Raman spectroscopy of multi-layered carbon nanomaterials (2018)
Journal Article
Tailor, P. M., Wheatley, R. J., & Besley, N. A. (2018). Simulation of the Raman spectroscopy of multi-layered carbon nanomaterials. Physical Chemistry Chemical Physics, doi:10.1039/c8cp05908j

Multi-layered carbon nanomaterials can have an important role in modern nanotechnology. Raman spectroscopy is a widely used analytical technique that is used to characterise the structure of these materials. In this work, an approach based upon an em... Read More

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, doi:10.1039/C8CC06304D. ISSN 1359-7345

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

Photoionization of the iodine 3d, 4s, and 4p orbitals in methyl iodide (2018)
Journal Article
Forbes, R., De Fanis, A., Bomme, C., Rolles, D., Pratt, S. T., Powis, I., …Holland, D. M. (2018). Photoionization of the iodine 3d, 4s, and 4p orbitals in methyl iodide. Journal of Chemical Physics, 149(14), doi:10.1063/1.5035496. ISSN 0021-9606

Ionization of the I 3d, 4s, and 4p orbitals in methyl iodide (CH3I) has been studied by using synchrotron radiation to measure the total ion yield and by recording photoelectron spectra with linearly polarized radiation in two polarization orientatio... Read More

Reactivity of the O2+·(H2O)n and NO+·(H2O)n cluster ions in the D-region of the ionosphere (2018)
Journal Article
Sharma, S., Wright, T. G., & Besley, N. A. (2018). Reactivity of the O2+·(H2O)n and NO+·(H2O)n cluster ions in the D-region of the ionosphere. Physical Chemistry Chemical Physics, doi:10.1039/c8cp05681a. ISSN 1463-9076

The protonated water clusters present in the D-region of the ionosphere have been postulated to be formed from cluster ions such as O2+·(H2O)n and NO+·(H2O)n, although the detailed mechanism of the underlying reactions is not understood. Second order... Read More

The impact of sulfur functionalisation on nitrogen-based ionic liquid cations (2018)
Journal Article
Santos, A. R., Hanson-Heine, M. W. D., Besley, N. A., & Licence, P. (2018). The impact of sulfur functionalisation on nitrogen-based ionic liquid cations. Chemical Communications, 54, (11403-11406). doi:10.1039/c8cc05515g. ISSN 1359-7345

It has been demonstrated that bonding and interactions within ionic liquids (ILs) can be elegantly tuned by manipulation of structure and the the introduction of functional groups. Here we use XPS to investigate the impact of sulfur containing substi... Read More

Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water (2018)
Journal Article
Zhovtobriukh, I., Besley, N. A., Fransson, T., Nilsson, A., & Pettersson, L. G. (2018). Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water. Journal of Chemical Physics, 148(14), doi:10.1063/1.5009457. ISSN 0021-9606

The connection between specific spectrum features in the water X-ray absorption (XAS) and X-ray emission (XES) spectra and the local H-bond coordination is studied based on structures obtained from path-integral molecular dynamics simulations using e... Read More

Assessment of basis sets for density functional theory based calculations of core electron spectroscopies (2017)
Journal Article
Fouda, A. E., & Besley, N. A. (2018). Assessment of basis sets for density functional theory based calculations of core electron spectroscopies. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 137, doi:10.1007/s00214-017-2181-0. ISSN 1432-881X

The performance of gaussian basis sets for density functional theory based calculations of core electron spectroscopies is assessed. The convergence of core-electron binding energies and core-excitation energies using a range of basis sets, including... Read More

Quantum chemical study of the structure, spectroscopy and reactivity of NO+.(H2O)n=1-5 clusters (2017)
Journal Article
Linton, K. A., Wright, T. G., & Besley, N. A. (in press). 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 1364-503X

Quantum chemical methods including Møller-Plesset perturbation (MP2) theory and density functional theory (DFT) have been used to study the structure, spectroscopy and reactivity of NO+.(H2O)n=1−5 clusters. MP2/6-311++G** calculations are shown to de... Read More

Infrared spectroscopy of NaCl(CH3OH)n complexes in helium nanodroplets (2016)
Journal Article
Sadoon, A. M., Sarma, G., Cunningham, E. M., Tandy, J., Hanson-Heine, M. W., Besley, N. A., …Ellis, A. M. (2016). Infrared spectroscopy of NaCl(CH3OH)n complexes in helium nanodroplets. Journal of Physical Chemistry A, 120(41), doi:10.1021/acs.jpca.6b06227. ISSN 1089-5639

Infrared (IR) spectra of complexes between NaCl and methanol have been recorded for the first time. These complexes were formed in liquid helium nanodroplets by consecutive pick-up of NaCl and CH3OH molecules. For the smallest NaCl(CH3OH)n complexes... Read More

Fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems (2016)
Journal Article
Besley, N. 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), doi:10.1021/acs.jctc.6b00656. ISSN 1549-9618

The computational cost of calculations of K-edge X-ray absorption spectra using time-dependent density functional (TDDFT) within the Tamm−Dancoff approximation is significantly reduced through the introduction of a severe integral screening procedure... Read More

Metastable aluminium atoms floating on the surface of helium nanodroplets (2015)
Journal Article
Jeffs, J., Besley, N. A., Stace, A. J., Sarma, G., Cunningham, E. M., Boatwright, A., …Ellis, A. M. (2015). Metastable aluminium atoms floating on the surface of helium nanodroplets. Physical Review Letters, 114(23), doi:10.1103/PhysRevLett.114.233401. ISSN 0031-9007

Metal atoms have proved to be sensitive probes of the properties of superfluid helium nanodroplets. To date, all experiments on the doping of helium droplets have concentrated on the attachment of metal atoms in their ground electronic states. Here w... Read More

A density functional theory based analysis of photoinduced electron transfer in a triazacryptand based K+ sensor (2015)
Journal Article
Briggs, E. A., & Besley, N. 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), doi:10.1021/acs.jpca.5b01124. ISSN 1089-5639

The electronic structure and photoinduced electron transfer processes in a K+ fluorescent sensor that comprises a 4-amino-naphthalimide derived fluorophore with a triazacryptand lig- and is investigated using density functional theory (DFT) and time-... Read More

Quantum chemical calculations of X-ray emission spectroscopy (2014)
Journal Article
Wadey, J., & Besley, N. A. (2014). Quantum chemical calculations of X-ray emission spectroscopy. Journal of Chemical Theory and Computation, 10(10), doi:10.1021/ct500566k. ISSN 1549-9618

The calculation of X-ray emission spectroscopy with equation of motion coupled cluster theory (EOM-CCSD), time dependent density functional theory (TDDFT) and resolution of the identity single excitation configuration interaction with second order p... Read More

Modelling excited states of weakly bound complexes with density functional theory (2014)
Journal Article
Briggs, E. A., & Besley, N. A. (2014). Modelling excited states of weakly bound complexes with density functional theory. Physical Chemistry Chemical Physics, 16(28), doi:10.1039/C3CP55361B. ISSN 1463-9076

The binding within the ethene-argon and formaldehyde-methane complexes in the ground and electronically excited states is studied with equation of motion coupled cluster theory (EOM-CCSD), second-order Møller-Plesset perturbation theory (MP2) and den... Read More