Search Results - "Benoit, David M."

Short- and Medium-Term Exposure to Ocean Acidification Reduces Olfactory Sensitivity in Gilthead Seabream by Velez, Zélia, Roggatz, Christina C, Benoit, David M, Hardege, Jörg D, Hubbard, Peter C

“…The effects of ocean acidification on fish are only partially understood. Studies on olfaction are mostly limited to behavioral alterations of coral reef fish;…”
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Amine Catalysis for the Organocatalytic Diboration of Challenging Alkenes by Farre, Albert, Soares, Kaline, Briggs, Rachel A., Balanta, Angelica, Benoit, David M., Bonet, Amadeu

“…The generation of in situ sp2–sp3 diboron adducts has revolutionised the synthesis of organoboranes. Organocatalytic diboration reactions have represented a…”
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Encoder-decoder convolutional neural network for simple CT segmentation of COVID-19 infected lungs by Newson, Kiri S, Benoit, David M, Beavis, Andrew W

“…This work presents the application of an Encoder-Decoder convolutional neural network (ED-CNN) model to automatically segment COVID-19 computerised tomography…”
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Size spectrum model reveals importance of considering species interactions in a freshwater fisheries management context by Benoit, David M., Chu, Cindy, Giacomini, Henrique C., Jackson, Donald A.

“…Inland fisheries have a significant cultural and economic value around the globe, providing dietary protein, income, and recreation. Consequently, methods for…”
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Fast vibrational self-consistent field calculations through a reduced mode-mode coupling scheme by Benoit, David M

“…We present a new methodology to perform fast correlation-corrected vibrational self-consistent field (CC-VSCF) calculations using ab initio potential energy…”
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Rationalising the vibrational spectra of biomolecules using atomistic simulations by Benoit, David M

“…This review presents an account of the recent developments in the use of atomistic simulations to predict vibrational spectra of biomolecules. I give an…”
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Predicting the ages of galaxies with an artificial neural network by Hunt, Laura J, Pimbblet, Kevin A, Benoit, David M

“…ABSTRACT 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…”
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Vibrational Signature of a Single Water Molecule Adsorbed on Pt(111): Toward a Reliable Anharmonic Description by Benoit, David M

“…In this study, we present a thorough benchmarking of our direct anharmonic vibrational variation–perturbation approach for adsorbed molecules on surfaces. We…”
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Ocean acidification affects marine chemical communication by changing structure and function of peptide signalling molecules by Roggatz, Christina C., Lorch, Mark, Hardege, Jörg D., Benoit, David M.

“…Ocean acidification is a global challenge that faces marine organisms in the near future with a predicted rapid drop in pH of up to 0.4 units by the end of…”
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Smolyak Algorithm Adapted to a System–Bath Separation: Application to an Encapsulated Molecule with Large-Amplitude Motions by Chen, Ahai, Benoit, David M., Scribano, Yohann, Nauts, André, Lauvergnat, David

“…A Smolyak algorithm adapted to system–bath separation is proposed for rigorous quantum simulations. This technique combines a sparse grid method with the…”
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Hybrid approach predicts a lower binding energy for benzene on water ice by Clark, Victoria H J, Benoit, David M, Van de Sande, Marie, Walsh, Catherine

“…ABSTRACT 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…”
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Theoretical Study of the CO2 Adsorption by Zeolitic Imidazolate Frameworks (ZIFs) by Izzaouihda, Safia, Abou El Makarim, Hassna, Benoit, David M, Komiha, Najia

“…Density functional theory with Grimme’s empirical correction, DFT-D3, has been used to examine the adsorption of a carbon dioxide molecule by different sets of…”
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A Large-scale Approach to Modeling Molecular Biosignatures: The Diatomics by Cross, Thomas M., Benoit, David M., Pignatari, Marco, Gibson, Brad K.

“…Abstract This work presents the first steps to modeling synthetic rovibrational spectra for all molecules of astrophysical interest using a new approach…”
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The vibrational properties of benzene on an ordered water ice surface by Clark, Victoria H J, Benoit, David M

“…ABSTRACT 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…”
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Depth and temperature drive patterns of spatial overlap among fish thermal guilds in lakes across Ontario, Canada by Benoit, David M., Chu, Cindy, Giacomini, Henrique C., Jackson, Donald A.

“…Aim The spatial distribution of ectotherms is strongly dependent on the temperature of their environments. In temperate lakes, fishes with different thermal…”
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Noise reduction in single-shot images using an auto-encoder by Bartlett, Oliver J, Benoit, David M, Pimbblet, Kevin A, Simmons, Brooke, Hunt, Laura

“…ABSTRACT We present an application of auto-encoders to the problem of noise reduction in single-shot astronomical images and explore its suitability for…”
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Carbon dioxide interaction with isolated imidazole or attached on gold clusters and surface: competition between σ H-bond and π stacking interaction by Prakash, Muthuramalingam, Mathivon, Kévin, Benoit, David M, Chambaud, Gilberte, Hochlaf, Majdi

“…Using first principle methodologies, we investigate the subtle competition between σ H-bond and π stacking interaction between CO2 and imidazole either…”
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Influence of Solvent Representation on Nuclear Shielding Calculations of Protonation States of Small Biological Molecules by Roggatz, Christina C, Lorch, Mark, Benoit, David M

“…In this study, we assess the influence of solvation on the accuracy and reliability of isotropic nuclear magnetic shielding calculations for amino acids in…”
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Density-Functional-Theory-Based Study of the Dehydroxylation Behavior of Aluminous Dioctahedral 2:1 Layer-Type Clay Minerals by Stackhouse, Stephen, Coveney, Peter V, Benoit, David M

“…Density-functional calculations have been performed to investigate the mechanism of dehydroxylation in both cis- and trans-vacant pyrophyllite. In agreement…”
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Towards a scalable and accurate quantum approach for describing vibrations of molecule-metal interfaces by Benoit, David M, Madebene, Bruno, Ulusoy, Inga, Mancera, Luis, Scribano, Yohann, Chulkov, Sergey

“…We present a theoretical framework for the computation of anharmonic vibrational frequencies for large systems, with a particular focus on determining…”
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