Outputs (17)

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.

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.

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.

The vibrational signatures of polyaromatic hydrocarbons on an ice surface (2019)
Presentation / Conference Contribution
Clark, V. H., & Benoit, D. M. The vibrational signatures of polyaromatic hydrocarbons on an ice surface. Presented at Symposium S350: Laboratory Astrophysics: From Observations to Interpretation, Cambridge, UK

© International Astronomical Union 2020. We use quantum chemical techniques to model the vibrational spectra of small aromatic molecules on a proton-ordered hexagonal crystalline water ice (XIh) model. We achieve a good agreement with experimental da... Read More about The vibrational signatures of polyaromatic hydrocarbons on an ice surface.

H2, HD, and D2 in the small cage of structure II clathrate hydrate: vibrational frequency shifts from fully coupled quantum six-dimensional calculations of the vibration-translation-rotation eigenstates (2019)
Journal Article
Lauvergnat, D., Felker, P., Scribano, Y., Benoit, D. M., & Bačić, Z. (2019). H2, HD, and D2 in the small cage of structure II clathrate hydrate: vibrational frequency shifts from fully coupled quantum six-dimensional calculations of the vibration-translation-rotation eigenstates. The Journal of chemical physics, 150(15), Article 154303. https://doi.org/10.1063/1.5090573

We report the first fully coupled quantum six-dimensional (6D) bound-state calculations of the vibration-translation-rotation eigenstates of a flexible H2, HD, and D2 molecule confined inside the small cage of the structure II clathrate hydrate embed... Read More about H2, HD, and D2 in the small cage of structure II clathrate hydrate: vibrational frequency shifts from fully coupled quantum six-dimensional calculations of the vibration-translation-rotation eigenstates.

Molecules in confinement in clusters, quantum solvents and matrices: general discussion (2018)
Journal Article
Bacic, Z., Benoit, D., Biczysko, M., Bowman, J., Bradforth, S., Burd, T., Chambaud, G., Clary, D., Crépin, C., Dracinsky, M., Felker, P., Fischer, I., Gianturco, F., Hochlaf, M., Kouril, K., Kratochvilova, I., Liu, C., McCoy, A., Miyazaki, J., Mouhib, H., …Zehnacker-Rentien, A. (2018). Molecules in confinement in clusters, quantum solvents and matrices: general discussion. Faraday Discussions, 212, 569-601. https://doi.org/10.1039/c8fd90053a

Precise characterisation of isolated molecules: general discussion (2018)
Journal Article
Bacic, Z., Benoit, D., Besemer, M., Bowman, J., Bradforth, S., Clary, D., Donovan, R., Fischer, I., Gianturco, F., Hochlaf, M., Houston, P., Knowles, P., Leone, S., Linguerri, R., Manthe, U., McCoy, A. B., Petersen, J., Richardson, J., Shan, X., Slavíček, P., …Zehnacker-Rentien, A. (2018). Precise characterisation of isolated molecules: general discussion. Faraday Discussions, 212, 137-155. https://doi.org/10.1039/c8fd90050g

Intermolecular rovibrational bound states of H2O–H2 dimer from a multiconfiguration time dependent Hartree approach (2018)
Journal Article
Ndengué, S. A., Scribano, Y., Benoit, D. M., Gatti, F., & Dawes, R. (2019). Intermolecular rovibrational bound states of H2O–H2 dimer from a multiconfiguration time dependent Hartree approach. Chemical Physics Letters, 715, 347-353. https://doi.org/10.1016/j.cplett.2018.11.035

We compute the rovibrational eigenstates of the H2O–H2 Van der Waals complex using the accurate rigid-rotor potential energy surface of Valiron et al. (2008) with the MultiConfiguration Time Dependent Hartree (MCTDH) method. The J=0–2 rovibrational b... Read More about Intermolecular rovibrational bound states of H2O–H2 dimer from a multiconfiguration time dependent Hartree approach.

The influence of solvent representation on nuclear shielding calculations of protonation states of small biological molecules (2018)
Journal Article
Roggatz, C. C., Lorch, M., & Benoit, D. M. (2018). The influence of solvent representation on nuclear shielding calculations of protonation states of small biological molecules. Journal of chemical theory and computation : JCTC, 14(5), 2684-2695. https://doi.org/10.1021/acs.jctc.7b01020

In this study, we assess the influence of solvation on the accuracy and reliability of isotropic nuclear magnetic shielding calculations for amino acids in comparison to experimental data. We focus particularly on the performance of solvation methods... Read More about The influence of solvent representation on nuclear shielding calculations of protonation states of small biological molecules.

The furan microsolvation blind challenge for quantum chemical methods: First steps (2018)
Journal Article
Gottschalk, H. C., Poblotzki, A., Suhm, M. A., Al-Mogren, M. M., 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., Kopp, W. A., …Mata, R. A. (2018). The furan microsolvation blind challenge for quantum chemical methods: First steps. The Journal of chemical physics, 148(1), Article 014301. https://doi.org/10.1063/1.5009011

© 2018 Author(s). Herein we present the results of a blind challenge to quantum chemical methods in the calculation of dimerization preferences in the low temperature gas phase. The target of study was the first step of the microsolvation of furan, 2... Read More about The furan microsolvation blind challenge for quantum chemical methods: First steps.

23-electron octahedral molybdenum cluster complex [{Mo 6 I 8 }Cl 6 ] – (2017)
Journal Article
Syrokvashin, M. M., Vorotnikova, N. A., Vorotnikov, Y. A., Novozhilov, I. N., Syrokvashin, M. М., Nadolinny, V. A., Kuratieva, N. V., Benoit, D. M., Mironov, Y. V., Walton, R. I., Clarkson, G. J., Kitamura, N., Sutherland, A. J., Shestopalov, M. A., & Efremova, O. A. (2018). 23-electron octahedral molybdenum cluster complex [{Mo 6 I 8 }Cl 6 ] –. Inorganic chemistry, 57(2), https://doi.org/10.1021/acs.inorgchem.7b02760

Photoactive transition metal compounds that are prone to reversible redox reactions are important for myriad applications, including catalysis, optoelectronics and sensing. This article describes chemical and electro-chemical methods to prepare clust... Read More about 23-electron octahedral molybdenum cluster complex [{Mo 6 I 8 }Cl 6 ] –.

Theoretical study of the CO2 adsorption by Zeolitic Imidazolate Frameworks (ZIFs) (2017)
Journal Article
Izzaouihda, S., Abou El Makarim, H., Benoit, D. M., & Komiha, N. (2017). Theoretical study of the CO2 adsorption by Zeolitic Imidazolate Frameworks (ZIFs). Journal of physical chemistry. C, 121(37), 20259-20265. https://doi.org/10.1021/acs.jpcc.7b04977

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 zeolitic imidazolate framework materials (ZIF-1 to -4, -6 to -10, and -zni). We have calcu... Read More about Theoretical study of the CO2 adsorption by Zeolitic Imidazolate Frameworks (ZIFs).

Amine catalysis for the organocatalytic diboration of challenging alkenes (2016)
Journal Article
Farre, A., Soares, K., Briggs, R. A., Balanta, A., Benoit, D. M., & Bonet, A. (2016). Amine catalysis for the organocatalytic diboration of challenging alkenes. Chemistry: a European journal, 22(49), 17552-17556. https://doi.org/10.1002/chem.201603979

© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim The generation of in situ sp 2 –sp 3 diboron adducts has revolutionised the synthesis of organoboranes. Organocatalytic diboration reactions have represented a milestone in terms of unpredictable re... Read More about Amine catalysis for the organocatalytic diboration of challenging alkenes.

A fragment method for systematic improvement of anharmonic adsorbate vibrational frequencies: Acetylene on Cu(001) (2013)
Journal Article
Chulkov, S. K., & Benoit, D. M. (2013). A fragment method for systematic improvement of anharmonic adsorbate vibrational frequencies: Acetylene on Cu(001). The Journal of chemical physics, 139(21), Article 214704. https://doi.org/10.1063/1.4829461

We suggest a novel method for systematic improvement of anharmonic adsorbate frequencies based on a fragment approach. The calculations are carried out by considering the adsorbed molecule separately and computing an energy correction using high-leve... Read More about A fragment method for systematic improvement of anharmonic adsorbate vibrational frequencies: Acetylene on Cu(001).