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Time-resolved chiral x-ray photoelectron spectroscopy with enhanced atomic site-selectivity: a Free Electron Laser investigation of electronically excited fenchome enantiomers (2023)
Journal Article
Facciala, D., Devetta, M., Beauvarlet, S., Besley, N., Calegari, F., Callegari, C., …Vozzi, C. (2023). Time-resolved chiral x-ray photoelectron spectroscopy with enhanced atomic site-selectivity: a Free Electron Laser investigation of electronically excited fenchome enantiomers. Physical Review X, 13(1), Article 011044. https://doi.org/10.1103/PhysRevX.13.011044

Chirality is widespread in nature, playing a fundamental role in biochemical processes and in the origin of life itself. The observation of dynamics in chiral molecules is crucial for the understanding and control of the chiral activity of photoexcit... Read More about Time-resolved chiral x-ray photoelectron spectroscopy with enhanced atomic site-selectivity: a Free Electron Laser investigation of electronically excited fenchome enantiomers.

Quantum Chemical Characterization and Design of Quantum Dots for Sensing Applications (2022)
Journal Article
Foerster, A., & Besley, N. A. (2022). Quantum Chemical Characterization and Design of Quantum Dots for Sensing Applications. Journal of Physical Chemistry A, 126(19), 2899-2908. https://doi.org/10.1021/acs.jpca.2c00947

The ability to tune the optoelectronic properties of quantum dots (QDs) makes them ideally suited for the use as fluorescence sensing probes. The vast structural diversity in terms of the composition and size of QDs can make designing a QD for a spec... Read More about Quantum Chemical Characterization and Design of Quantum Dots for Sensing Applications.

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package (2021)
Journal Article
Epifanovsky, E., Gilbert, A. T. B., Feng, X., Lee, J., Mao, Y., Mardirossian, N., …Krylov, A. I. (2021). Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. Journal of Chemical Physics, 155(8), Article 084801. https://doi.org/10.1063/5.0055522

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of corr... Read More about Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.

Density Functional Theory Calculations of Core–Electron Binding Energies at the K-Edge of Heavier Elements (2021)
Journal Article
Besley, N. A. (2021). Density Functional Theory Calculations of Core–Electron Binding Energies at the K-Edge of Heavier Elements. Journal of Chemical Theory and Computation, https://doi.org/10.1021/acs.jctc.1c00171

The capability to determine core–electron binding energies (CEBEs) is vital in the analysis of X-ray photoelectron spectroscopy, and the continued development of light sources has made inner shell spectroscopy of heavier elements increasingly accessi... Read More about Density Functional Theory Calculations of Core–Electron Binding Energies at the K-Edge of Heavier Elements.

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.

Simulation of vibrationally resolved absorption spectra of neutral and cationic polyaromatic hydrocarbons (2020)
Journal Article
Chadwick, R. J., Wickham, K., & Besley, N. A. (2020). Simulation of vibrationally resolved absorption spectra of neutral and cationic polyaromatic hydrocarbons. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 139(12), Article 185. https://doi.org/10.1007/s00214-020-02697-7

The identification of the carriers of the absorption features associated with the diffuse interstellar bands (DIBs) is a long-standing problem in astronomical spectroscopy. Computational simulations can contribute to the assignment of the carriers of... Read More about Simulation of vibrationally resolved absorption spectra of neutral and cationic polyaromatic hydrocarbons.

Observation of Double Excitations in the Resonant Inelastic X-ray Scattering of Nitric Oxide (2020)
Journal Article
Fouda, A., Seitz, L. C., Hauschild, D., Blum, M., Yang, W., Heske, C., …Besley, N. A. (2020). Observation of Double Excitations in the Resonant Inelastic X-ray Scattering of Nitric Oxide. Journal of Physical Chemistry Letters, 11(18), 7476-7482. https://doi.org/10.1021/acs.jpclett.0c01981

The nitrogen K-edge resonant inelastic X-ray scattering (RIXS) map of nitric oxide (NO) has been measured and simulated to provide a detailed analysis of the observed features. High-resolution experimental RIXS maps were collected using an in situ ga... Read More about Observation of Double Excitations in the Resonant Inelastic X-ray Scattering of Nitric Oxide.

Vibrational Analysis of Carbon Nanotube Based Nanomechanical Resonators (2020)
Journal Article
Besley, N. A. (2020). Vibrational Analysis of Carbon Nanotube Based Nanomechanical Resonators. Journal of Physical Chemistry C, 124(30), 16714-16721. https://doi.org/10.1021/acs.jpcc.0c04998

A vibrational analysis of three types of carbon nanotube-based nanomechanical resonator is presented. Harmonic vibrational frequencies and the associated normal modes are evaluated through diagonalization of the full mass-weighted Hessian matrix, whe... Read More about Vibrational Analysis of Carbon Nanotube Based Nanomechanical Resonators.

Density Functional Theory Based Methods for the Calculation of X-ray Spectroscopy (2020)
Journal Article
Besley, N. A. (2020). Density Functional Theory Based Methods for the Calculation of X-ray Spectroscopy. Accounts of Chemical Research, 53(7), 1306-1315. https://doi.org/10.1021/acs.accounts.0c00171

ConspectusThe availability of new light sources combined with the realization of the unique capabilities of spectroscopy in the X-ray region has driven tremendous advances in the field of X-ray spectroscopy. Currently, these techniques are emerging a... Read More about Density Functional Theory Based Methods for the Calculation of X-ray Spectroscopy.

Influence of molecular design on radical spin multiplicity: characterisation of BODIPY dyad and triad radical anions (2020)
Journal Article
Mangham, B., Hanson-Heine, M. W. D., Davies, E. S., Wriglesworth, A., George, M. W., Lewis, W., …Champness, N. R. (2020). Influence of molecular design on radical spin multiplicity: characterisation of BODIPY dyad and triad radical anions. Physical Chemistry Chemical Physics, 22(8), 4429-4438. https://doi.org/10.1039/c9cp06427c

This journal is © the Owner Societies. A strategy to create organic molecules with high degrees of radical spin multiplicity is reported in which molecular design is correlated with the behaviour of radical anions in a series of BODIPY dyads. Upon re... Read More about Influence of molecular design on radical spin multiplicity: characterisation of BODIPY dyad and triad radical anions.

Photoabsorption, photoionization, and Auger processes at the carbon K edge in C H3 i (2020)
Journal Article
De Fanis, A., Forbes, R., Pratt, S. T., Bozek, J. D., Besley, N. A., Milosavljević, A. R., …Holland, D. M. P. (2020). Photoabsorption, photoionization, and Auger processes at the carbon K edge in C H3 i. Physical Review A, 101(2), Article 023408. https://doi.org/10.1103/PhysRevA.101.023408

© 2020 American Physical Society. The dynamics of photoabsorption, photoionization, and the associated Auger decay have been investigated at the carbon K edge in methyl iodide (CH3I) using linearly polarized synchrotron radiation. Ion yield measureme... Read More about Photoabsorption, photoionization, and Auger processes at the carbon K edge in C H3 i.

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, 41(11), 1081-1090. 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 functionalised 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 functionalised ionic liquids using X-ray photoelectron spectroscopy. Physical Chemistry Chemical Physics, 22(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 functionalised 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), Article 194307. https://doi.org/10.1063/1.5124137

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 simpli?ed density functional theory model for physisorption on surfaces (2019)
Journal Article
Mason, S. E., Beton, P. H., & Besley, N. A. (2019). AIRBED: a simpli?ed density functional theory model for physisorption on surfaces. Journal of Chemical Theory and Computation, 15(10), 5628-5634. https://doi.org/10.1021/acs.jctc.9b00576

Dispersion interactions are commonly included in density functional theory (DFT) calculations through the addition of an empirical correction. In this study, a modi?cation is made to the damping function in DFT-D2 calculations, to describe repulsion... Read More about AIRBED: a simpli?ed 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), Article 034104. https://doi.org/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(9), 2108-2112. https://doi.org/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.