All Outputs (69)

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.

Differential Sensitivity of the KM3NeT/ARCA detector to a diffuse neutrino flux and to point-like source emission: Exploring the case of the Starburst Galaxies (2024)
Journal Article
Aiello, S., Albert, A., Alshamsi, M., Garre, S. A., Aly, Z., Ambrosone, A., …Zywucka, N. (2024). Differential Sensitivity of the KM3NeT/ARCA detector to a diffuse neutrino flux and to point-like source emission: Exploring the case of the Starburst Galaxies. Astroparticle Physics, 162, Article 102990. https://doi.org/10.1016/j.astropartphys.2024.102990

KM3NeT/ARCA is a Cherenkov neutrino telescope under construction in the Mediterranean sea, optimised for the detection of astrophysical neutrinos with energies above ∼1 TeV. In this work, using Monte Carlo simulations including all-flavour neutrinos,... Read More about Differential Sensitivity of the KM3NeT/ARCA detector to a diffuse neutrino flux and to point-like source emission: Exploring the case of the Starburst Galaxies.

Searches for neutrino counterparts of gravitational waves from the LIGO/Virgo third observing run with KM3NeT (2024)
Journal Article
Aiello, S., Albert, A., Alves Garre, S., Aly, Z., Ambrosone, A., Ameli, F., …Zywucka, N. (2024). Searches for neutrino counterparts of gravitational waves from the LIGO/Virgo third observing run with KM3NeT. Journal of cosmology and astroparticle physics, 2024(4), Article 26. https://doi.org/10.1088/1475-7516/2024/04/026

The KM3NeT neutrino telescope is currently being deployed at two different sites in the Mediterranean Sea. First searches for astrophysical neutrinos have been performed using data taken with the partial detector configuration already in operation. T... Read More about Searches for neutrino counterparts of gravitational waves from the LIGO/Virgo third observing run with KM3NeT.

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.

Embedded software of the KM3NeT central logic board (2023)
Journal Article
Aiello, S., Albert, A., Alves Garre, S., Aly, Z., Ambrosone, A., Ameli, F., …Zywucka, N. (2024). Embedded software of the KM3NeT central logic board. Computer Physics Communications, 296, Article 109036. https://doi.org/10.1016/j.cpc.2023.109036

The KM3NeT Collaboration is building and operating two deep sea neutrino telescopes at the bottom of the Mediterranean Sea. The telescopes consist of latices of photomultiplier tubes housed in pressure-resistant glass spheres, called digital optical... Read More about Embedded software of the KM3NeT central logic board.

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

Noise reduction in single-shot images using an auto-encoder (2023)
Journal Article
Bartlett, O. J., Benoit, D. M., Pimbblet, K. A., Simmons, B., & Hunt, L. (2023). Noise reduction in single-shot images using an auto-encoder. Monthly notices of the Royal Astronomical Society, 521(4), 6318-6329. https://doi.org/10.1093/mnras/stad665

We present an application of auto-encoders to the problem of noise reduction in single-shot astronomical images and explore its suitability for upcoming large-scale surveys. Auto-encoders are a machine learning model that summarizes an input to ident... Read More about Noise reduction in single-shot images using an auto-encoder.

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., …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.

The vibrational properties of benzene on an ordered water ice surface (2021)
Journal Article
Clark, V. H., & Benoit, D. M. (2021). The vibrational properties of benzene on an ordered water ice surface. Monthly notices of the Royal Astronomical Society, 508(3), 3239-3250. https://doi.org/10.1093/mnras/stab2670

We present a hybrid CCSD(T) + PBE-D3 approach to calculating the vibrational signatures for gas-phase benzene and benzene adsorbed on an ordered water ice surface. We compare the results of our method against experimentally recorded spectra and calcu... Read More about The vibrational properties of benzene on an ordered water ice surface.

Ocean Acidification Amplifies the Olfactory Response to 2-Phenylethylamine: Altered Cue Reception as a Mechanistic Pathway? (2021)
Journal Article
Hardege, J. D., Schirrmacher, P., Roggatz, C. C., & Benoit, D. M. (in press). Ocean Acidification Amplifies the Olfactory Response to 2-Phenylethylamine: Altered Cue Reception as a Mechanistic Pathway?. Journal of Chemical Ecology, https://doi.org/10.1007/s10886-021-01276-9

With carbon dioxide (CO2) levels rising dramatically, climate change threatens marine environments. Due to increasing CO2 concentrations in the ocean, pH levels are expected to drop by 0.4 units by the end of the century. There is an urgent need to u... Read More about Ocean Acidification Amplifies the Olfactory Response to 2-Phenylethylamine: Altered Cue Reception as a Mechanistic Pathway?.

Effect of treatment planning system parameters on beam modulation complexity for treatment plans with single-layer multi-leaf collimator and dual-layer stacked multi-leaf collimator (2021)
Journal Article
Quintero, P., Cheng, Y., Benoit, D., Moore, C., & Beavis, A. (2021). Effect of treatment planning system parameters on beam modulation complexity for treatment plans with single-layer multi-leaf collimator and dual-layer stacked multi-leaf collimator. British Journal of Radiology, 94(1122), Article 20201011. https://doi.org/10.1259/bjr.20201011

OBJECTIVE: High levels of beam modulation complexity (MC) and monitor units (MU) can compromise the plan deliverability of intensity-modulated radiotherapy treatments. Our study evaluates the effect of three treatment planning system (TPS) parameters... Read More about Effect of treatment planning system parameters on beam modulation complexity for treatment plans with single-layer multi-leaf collimator and dual-layer stacked multi-leaf collimator.

The first microsolvation step for furans : new experiments and benchmarking strategies (2020)
Journal Article
Gottschalk, H. C., Poblotzki, A., Fatima, M., Obenchain, D. A., Pérez, C., Antony, J., Auer, A. A., Baptista, L., Benoit, D. M., Bistoni, G., Bohle, F., Dahmani, R., Firaha, D., Grimme, S., Hansen, A., Harding, M. E., Hochlaf, M., Holzer, C., Jansen, G., Klopper, W., …Schnell, M. (2020). The first microsolvation step for furans : new experiments and benchmarking strategies. The Journal of chemical physics, 152(16), 164303. https://doi.org/10.1063/5.0004465

The site-specific first microsolvation step of furan and some of its derivatives with methanol is explored to benchmark the ability of quantum-chemical methods to describe the structure, energetics, and vibrational spectrum at low temperature. Infrar... Read More about The first microsolvation step for furans : new experiments and benchmarking strategies.

Saxitoxin and tetrodotoxin bioavailability increases in future oceans (2019)
Journal Article
Roggatz, C. C., Fletcher, N., Benoit, D. M., Algar, A. C., Doroff, A., Wright, B., Wollenberg Valero, K. C., & Hardege, J. D. (2019). Saxitoxin and tetrodotoxin bioavailability increases in future oceans. Nature Climate Change, 9(11), 840-844. https://doi.org/10.1038/s41558-019-0589-3

© 2019, The Author(s), under exclusive licence to Springer Nature Limited. Increasing atmospheric CO2 levels are largely absorbed by the ocean, decreasing surface water pH1. In combination with increasing ocean temperatures, these changes have been i... Read More about Saxitoxin and tetrodotoxin bioavailability increases in future oceans.

Intramolecular stretching vibrational states and frequency shifts of (H2)2 confined inside the large cage of clathrate hydrate from an eight-dimensional quantum treatment using small basis sets (2019)
Journal Article
Felker, P. M., Lauvergnat, D., Scribano, Y., Benoit, D. M., & Bačić, Z. (2019). Intramolecular stretching vibrational states and frequency shifts of (H2)2 confined inside the large cage of clathrate hydrate from an eight-dimensional quantum treatment using small basis sets. The Journal of chemical physics, 151(12), Article 124311. https://doi.org/10.1063/1.5124051

We report the results of calculations pertaining to the HH intramolecular stretching fundamentals of (p-H2)2 encapsulated in the large cage of structure II clathrate hydrate. The eight-dimensional (8D) quantum treatment assumes rotationless (j = 0) H... Read More about Intramolecular stretching vibrational states and frequency shifts of (H2)2 confined inside the large cage of clathrate hydrate from an eight-dimensional quantum treatment using small basis sets.