Outputs (65)

Hybrid approach predicts a lower binding energy for benzene on water ice (2024)
Journal Article
Clark, V. H., Benoit, D. M., Van De Sande, M., & Walsh, C. (2024). Hybrid approach predicts a lower binding energy for benzene on water ice. Monthly notices of the Royal Astronomical Society, 532(3), 3499-3508. https://doi.org/10.1093/mnras/stae1605

In this paper, we provide a highly accurate value for the binding energy of benzene to proton-ordered crystalline water ice (XIh), as a model for interstellar ices. We compare our computed value to the latest experimental data available from temperat... Read More about Hybrid approach predicts a lower binding energy for benzene on water ice.

A Transferable Infochemical for Multiple Crustaceans and Mechanistic Assessment of its pH Dependency (2024)
Thesis
Schirrmacher, P. A Transferable Infochemical for Multiple Crustaceans and Mechanistic Assessment of its pH Dependency. (Thesis). University of Hull. https://hull-repository.worktribe.com/output/4617866

Many organisms rely on their sense of smell to explore and interact with their environment. Meeting another organism, infochemicals help them decide whether to eat it, flee, fight or mate with it. The infochemical 2-phenylethylamine (PEA) has previou... Read More about A Transferable Infochemical for Multiple Crustaceans and Mechanistic Assessment of its pH Dependency.

Predicting the ages of galaxies with an artificial neural network (2024)
Journal Article
Hunt, L. J., Pimbblet, K. A., & Benoit, D. M. (2024). Predicting the ages of galaxies with an artificial neural network. Monthly notices of the Royal Astronomical Society, 529(1), 479-498. https://doi.org/10.1093/mnras/stae479

We present a new method of predicting the ages of galaxies using a machine learning (ML) algorithm with the goal of providing an alternative to traditional methods. We aim to match the ability of traditional models to predict the ages of galaxies by... Read More about Predicting the ages of galaxies with an artificial neural network.

Modelling the Chemical Evolution of the Milky Way: Short-lived Radioactive Isotopes from AGB Stars and the impact of SNe Ia (2023)
Thesis
Trueman, T. Modelling the Chemical Evolution of the Milky Way: Short-lived Radioactive Isotopes from AGB Stars and the impact of SNe Ia. (Thesis). University of Hull. https://hull-repository.worktribe.com/output/4366004

Stark Effect Control of the Scattering Properties of Plasmonic Nanogaps (2022)
Journal Article
Pagnotto, D., Muravitskaya, A., Benoit, D. M., Bouillard, J. S. G., & Adawi, A. M. (2023). Stark Effect Control of the Scattering Properties of Plasmonic Nanogaps. ACS Applied Optical Materials, 1(1), 500–506. https://doi.org/10.1021/acsaom.2c00135

The development of actively tunable plasmonic nanostructures enables real-time and on-demand enhancement of optical signals. This is an essential requirement for a wide range of applications such as sensing and nanophotonic devices. Here we show that... Read More about Stark Effect Control of the Scattering Properties of Plasmonic Nanogaps.

Machine learning-based predictions of gamma passing rates for virtual specific-plan verification based on modulation maps, monitor unit profiles, and composite dose images (2022)
Journal Article
Quintero, P., Benoit, D., Cheng, Y., Moore, C., & Beavis, A. (2022). Machine learning-based predictions of gamma passing rates for virtual specific-plan verification based on modulation maps, monitor unit profiles, and composite dose images. Physics in Medicine and Biology, 67(24), Article 245001. https://doi.org/10.1088/1361-6560/aca38a

Machine learning (ML) methods have been implemented in radiotherapy to aid virtual specific-plan verification protocols, predicting gamma passing rates (GPR) based on calculated modulation complexity metrics because of their direct relation to dose d... Read More about Machine learning-based predictions of gamma passing rates for virtual specific-plan verification based on modulation maps, monitor unit profiles, and composite dose images.

Bn2DT3A, a Chelator for 68Ga Positron Emission Tomography: Hydroxide Coordination Increases Biological Stability of [68Ga][Ga(Bn2DT3A)(OH)]− (2022)
Journal Article
Price, T. W., Renard, I., Prior, T. J., Kubíček, V., Benoit, D. M., Archibald, S. J., Seymour, A. M., Hermann, P., & Stasiuk, G. J. (2022). Bn2DT3A, a Chelator for 68Ga Positron Emission Tomography: Hydroxide Coordination Increases Biological Stability of [68Ga][Ga(Bn2DT3A)(OH)]−. Inorganic chemistry, 61(43), 17059–17067. https://doi.org/10.1021/acs.inorgchem.2c01992

The chelator Bn2DT3A was used to produce a novel 68Ga complex for positron emission tomography (PET). Unusually, this system is stabilized by a coordinated hydroxide in aqueous solutions above pH 5, which confers sufficient stability for it to be use... Read More about Bn2DT3A, a Chelator for 68Ga Positron Emission Tomography: Hydroxide Coordination Increases Biological Stability of [68Ga][Ga(Bn2DT3A)(OH)]−.

A Large-scale Approach to Modeling Molecular Biosignatures: The Diatomics (2022)
Journal Article
Cross, T. M., Benoit, D. M., Pignatari, M., & Gibson, B. K. (2022). A Large-scale Approach to Modeling Molecular Biosignatures: The Diatomics. The Astrophysical journal, 925(1), Article 57. https://doi.org/10.3847/1538-4357/ac3976

This work presents the first steps to modeling synthetic rovibrational spectra for all molecules of astrophysical interest using a new approach implemented in the Prometheus code. The goal is to create a new comprehensive source of first-principles m... Read More about A Large-scale Approach to Modeling Molecular Biosignatures: The Diatomics.

Smolyak Algorithm Adapted to a System-Bath Separation: Application to an Encapsulated Molecule with Large-Amplitude Motions (2022)
Journal Article
Lauvergnat, D., Chen, A., Benoit, D. M., Scribano, Y., Nauts, A., & DavidLauvergnat. (2022). Smolyak Algorithm Adapted to a System-Bath Separation: Application to an Encapsulated Molecule with Large-Amplitude Motions. Journal of chemical theory and computation : JCTC, https://doi.org/10.1021/acs.jctc.2c00108

A Smolyak algorithm adapted to system-bath separation is proposed for rigorous quantum simulations. This technique combines a sparse grid method with the system-bath concept in a specific configuration without limitations on the form of the Hamiltoni... Read More about Smolyak Algorithm Adapted to a System-Bath Separation: Application to an Encapsulated Molecule with Large-Amplitude Motions.

Utilisation of CO2 as “Structure Modifier” of Inorganic Solids (2021)
Journal Article
Francesconi, M. G., Bennett, M. J., Benoit, D., & Dobson, I. (2022). Utilisation of CO2 as “Structure Modifier” of Inorganic Solids. Chemistry: a European journal, 28(6), Article e202103608. https://doi.org/10.1002/chem.202103608

Utilisation of CO2 as a chemical reagent is challenging, due to the molecule’s inherent chemical stability. However, CO2 reacts promptly at high temperature (~1000 C) with alkaline-earth oxides to form carbonates and such reactions are used towards... Read More about Utilisation of CO2 as “Structure Modifier” of Inorganic Solids.