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Improving the predictive quality of time‐dependent density functional theory calculations of the X‐ray emission spectroscopy of organic molecules (2020)
Journal Article
Fouda, A. A. E., & Besley, N. A. (2020). Improving the predictive quality of time‐dependent density functional theory calculations of the X‐ray emission spectroscopy of organic molecules. Journal of Computational Chemistry, https://doi.org/10.1002/jcc.26153

The simulation of x-ray emission spectra of organic molecules using time-dependent density functional theory (TDDFT) is explored. TDDFT calculations using standard hybrid exchange-correlation functionals in conjunction with large basis sets can predi... Read More about Improving the predictive quality of time‐dependent density functional theory calculations of the X‐ray emission spectroscopy of organic molecules.

Probing the Electronic Structure of Ether Funtionalised Ionic Liquids Using X-ray Photoelectron Spectroscopy (2019)
Journal Article
Dick, E., Fouda, A., Besley, N. A., & Licence, P. (2020). Probing the Electronic Structure of Ether Funtionalised Ionic Liquids Using X-ray Photoelectron Spectroscopy. Physical Chemistry Chemical Physics, 2020(3), 1624-1631 . https://doi.org/10.1039/c9cp01297d

The charge distribution associated with individual components in functionalised ionic liquids (ILs) can be tuned by careful manipulation of the substituent groups incorporated into the ions. Here we use X-ray photoelectron spectroscopy to investigate... Read More about Probing the Electronic Structure of Ether Funtionalised Ionic Liquids Using X-ray Photoelectron Spectroscopy.

Infrared spectroscopy of a small ion solvated by helium: OH stretching region of HeN-HOCO+ (2019)
Journal Article
Davies, J. A., Besley, N. A., Yang, S., & Ellis, A. M. (2019). Infrared spectroscopy of a small ion solvated by helium: OH stretching region of HeN-HOCO+. Journal of Chemical Physics, 151(19),

Messenger spectroscopy is a well-established method for recording infrared (IR) spectra of molecular ions. It relies upon the tagging of weakly bound atoms or molecules, known as the “messenger,” to the ion of interest. The ideal tag species is heliu... Read More about Infrared spectroscopy of a small ion solvated by helium: OH stretching region of HeN-HOCO+.

Zinc 1s Valence-to-Core X-ray Emission Spectroscopy of Halozincate Complexes (2019)
Journal Article
Clarke, C. J., Hayama, S., Hawes, A., Hallett, J. P., Chamberlain, T. W., Lovelock, K. R., & Besley, N. A. (2019). Zinc 1s Valence-to-Core X-ray Emission Spectroscopy of Halozincate Complexes. Journal of Physical Chemistry A, 123(44), 9552-9559. https://doi.org/10.1021/acs.jpca.9b08037

The Zn 1s valence-to-core (VtC) X-ray emission spectra of seven ionic liquids have been measured experimentally and simulated on the basis of time-dependent density-functional theory (TDDFT) calculations. Six of the ionic liquids were made by mixing... Read More about Zinc 1s Valence-to-Core X-ray Emission Spectroscopy of Halozincate Complexes.

AIRBED: a simplified density functional theory model for physisorption on surfaces (2019)
Journal Article
Mason, S. E., Beton, P. H., & Besley, N. A. (in press). AIRBED: a simplified density functional theory model for physisorption on surfaces. Journal of Chemical Theory and Computation,

Dispersion interactions are commonly included in density functional theory (DFT) calculations through the addition of an empirical correction. In this study, a modification is made to the damping function in DFT-D2 calculations, to describe repulsion... Read More about AIRBED: a simplified density functional theory model for physisorption on surfaces.

Monitoring the Formation and Reactivity of Organometallic Alkane and Fluoroalkane Complexes with Silanes and Xe Using Time-Resolved X-ray Absorption Fine Structure Spectroscopy (2019)
Journal Article
Bartlett, S. A., Besley, N. A., Dent, A. J., Diaz-Moreno, S., Evans, J., Hamilton, M. L., …George, M. W. (2019). Monitoring the Formation and Reactivity of Organometallic Alkane and Fluoroalkane Complexes with Silanes and Xe Using Time-Resolved X-ray Absorption Fine Structure Spectroscopy. Journal of the American Chemical Society, 141(29), 11471-11480. https://doi.org/10.1021/jacs.8b13848

Complexes with weakly coordinating ligands are often formed in chemical reactions and can play key roles in determining the reactivity, particularly in catalytic reactions. Using time-resolved X-ray absorption fine structure (XAFS) spectroscopy in co... Read More about Monitoring the Formation and Reactivity of Organometallic Alkane and Fluoroalkane Complexes with Silanes and Xe Using Time-Resolved X-ray Absorption Fine Structure Spectroscopy.

A scaled CIS(D) based method for the calculation of valence and core electron ionization energies (2019)
Journal Article
Hanson-Heine, M. W. D., George, M. W., & Besley, N. A. (2019). A scaled CIS(D) based method for the calculation of valence and core electron ionization energies. Journal of Chemical Physics, 151(3), doi:10.1063/1.5100098

The calculation of electron ionisation energies is a key component for the simulation of photoelectron spectroscopy. CIS(D) is a perturbative doubles correction for the single excitation configuration interaction (CIS) method which provides a new appr... Read More about A scaled CIS(D) based method for the calculation of valence and core electron ionization energies.

Probing elusive cations: infrared spectroscopy of protonated acetic acid (2019)
Journal Article
Davies, J. A., Besley, N. A., Yang, S., & Ellis, A. M. (2019). Probing elusive cations: infrared spectroscopy of protonated acetic acid. Journal of Physical Chemistry Letters, 10, 2108-2112. doi:10.1021/acs.jpclett.9b00767

Protonated carboxylic acids, (RCOOH)H+, are the initial intermediates in acid-catalyzed (Fischer) esterification reactions. However the identity of the isomeric form is under debate. Surprisingly, no optical spectra have been reported for any isomer... Read More about Probing elusive cations: infrared spectroscopy of protonated acetic acid.

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. doi: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.

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 about Dimers of acetic acid in helium nanodroplets.

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, 20(44), 28001-28010 . 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 about Simulation of the Raman spectroscopy of multi-layered carbon nanomaterials.

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 . doi: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.

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 about Photoionization of the iodine 3d, 4s, and 4p orbitals in methyl iodide.

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, 20(40), 25931-25938 . doi:10.1039/c8cp05681a

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 about Reactivity of the O2+·(H2O)n and NO+·(H2O)n cluster ions in the D-region of the ionosphere.

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 about The impact of sulfur functionalisation on nitrogen-based ionic liquid cations.

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), doi:10.1063/1.5041418. ISSN 0021-9606

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.

A combined time-resolved infrared and density functional theory study of the lowest excited states of 9-fluorenone and 2-naphthaldehyde (2018)
Journal Article
Hanson-Heine, M. W., Calladine, J. A., Yang, J., Towrie, M., Horvath, R., Besley, N. A., & George, M. W. (2018). A combined time-resolved infrared and density functional theory study of the lowest excited states of 9-fluorenone and 2-naphthaldehyde. Chemical Physics, 512, 44-52. doi:10.1016/j.chemphys.2018.04.014

A combined experimental and theoretical study of the infrared (IR) spectra of 2naphthaldehyde and 9-fluorenone in their ground and first excited singlet and triplet electronic states is presented. IR studies have also been carried out using supercrit... Read More about A combined time-resolved infrared and density functional theory study of the lowest excited states of 9-fluorenone and 2-naphthaldehyde.

Simulation of Ultra-Fast Dynamics Effects in Resonant Inelastic X-ray Scattering of Gas-Phase Water (2018)
Journal Article
Fouda, A. E., Purnell, G. I., & Besley, N. A. (2018). Simulation of Ultra-Fast Dynamics Effects in Resonant Inelastic X-ray Scattering of Gas-Phase Water. Journal of Chemical Theory and Computation, 14(5), 2586-2595. https://doi.org/10.1021/acs.jctc.8b00211

Resonant inelastic soft X-ray scattering maps for the water molecule are simulated by combining quantum chemical calculations of X-ray spectroscopy with ab initio molecular dynamics. The resonant inelastic scattering intensity is computed using the K... Read More about Simulation of Ultra-Fast Dynamics Effects in Resonant Inelastic X-ray Scattering of Gas-Phase Water.

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

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 about Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water.