Skip to main content

Research Repository

Advanced Search

Outputs (63)

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.

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.

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.

Utilisation of CO 2 as "Structure Modifier" of Inorganic Solids (2021)
Journal Article
Francesconi, M. G., Bennett, M. J., Dobson, I., & Benoit, D. M. (2021). Utilisation of CO 2 as "Structure Modifier" of Inorganic Solids. Chemistry: a European journal, 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 CO 2 as "Structure Modifier" of Inorganic Solids.

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., …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., …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.

Short-and medium-term exposure to ocean acidification reduces olfactory sensitivity in gilthead seabream (2019)
Journal Article
Velez, Z., Roggatz, C. C., Benoit, D. M., Hardege, J., & Hubbard, P. C. (2019). Short-and medium-term exposure to ocean acidification reduces olfactory sensitivity in gilthead seabream. Frontiers in Physiology, 10, Article 731. https://doi.org/10.3389/fphys.2019.00731

The effects of ocean acidification on fish are only partially understood. Studies on olfaction are mostly limited to behavioural alterations of coral reef fish; studies on temperate species and/or with economic importance are scarce. The current stu... Read More about Short-and medium-term exposure to ocean acidification reduces olfactory sensitivity in gilthead seabream.

The vibrational signatures of polyaromatic hydrocarbons on an ice surface (2019)
Journal Article
Clark, V. H., & Benoit, D. M. (2019). The vibrational signatures of polyaromatic hydrocarbons on an ice surface. IAU symposium and colloquium proceedings series / International Astronomical Union. Symposium, 15(S350), 468-470. https://doi.org/10.1017/S174392131900944X

© 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.

The inhibitory subunit of cardiac troponin (cTnI) is modified by arginine methylation in the human heart (2019)
Journal Article
Onwuli, D. O., Samuel, S., Sfyri, P., Welham, K., Goddard, M., Abu-Omar, Y., …Beltran-Alvarez, P. (2019). The inhibitory subunit of cardiac troponin (cTnI) is modified by arginine methylation in the human heart. International journal of cardiology, 282, 76-80. https://doi.org/10.1016/j.ijcard.2019.01.102

Background The inhibitory subunit of cardiac troponin (cTnI) is a gold standard cardiac biomarker and also an essential protein in cardiomyocyte excitation-contraction coupling. The interactions of cTnI with other proteins are fine-tuned by post-tra... Read More about The inhibitory subunit of cardiac troponin (cTnI) is modified by arginine methylation in the human heart.

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.

Does cage quantum delocalisation influence the translation-rotational bound states of molecular hydrogen in clathrate hydrate? (2018)
Journal Article
Benoit, D. M., Lauvergnat, D., & Scribano, Y. (2018). Does cage quantum delocalisation influence the translation-rotational bound states of molecular hydrogen in clathrate hydrate?. Faraday Discussions, 212, 533-546. https://doi.org/10.1039/c8fd00087e

In this study, we examine the effect of a flexible description of the clathrate hydrate framework on the translation-rotation (TR) eigenstates of guest molecules such as molecular hydrogen. Traditionally, the water cage structure is assumed to be rig... Read More about Does cage quantum delocalisation influence the translation-rotational bound states of molecular hydrogen in clathrate hydrate?.

The effect of the condensed-phase environment on the vibrational frequency shift of a hydrogen molecule inside clathrate hydrates (2018)
Journal Article
Powers, A., Scribano, Y., Lauvergnat, D., Mebe, E., Benoit, D. M., & Bačić, Z. (2018). The effect of the condensed-phase environment on the vibrational frequency shift of a hydrogen molecule inside clathrate hydrates. The Journal of chemical physics, 148(14), 144304. https://doi.org/10.1063/1.5024884

© 2018 Author(s). We report a theoretical study of the frequency shift (redshift) of the stretching fundamental transition of an H 2 molecule confined inside the small dodecahedral cage of the structure II clathrate hydrate and its dependence on the... Read More about The effect of the condensed-phase environment on the vibrational frequency shift of a hydrogen molecule inside clathrate hydrates.

Conjugated, rod-like viologen oligomers: Correlation of oligomer length with conductivity and photoconductivity (2018)
Journal Article
Chen, L., Vivier, E., Eling, C. J., Babra, T. S., Bouillard, J. S. G., Adawi, A. M., …Greenland, B. W. (2018). Conjugated, rod-like viologen oligomers: Correlation of oligomer length with conductivity and photoconductivity. Synthetic Metals, 241, 31-38. https://doi.org/10.1016/j.synthmet.2018.03.019

© 2018 An iterative synthesis has been used to produce conjugated, monodisperse, viologen-based aromatic oligomers containing up to 12 aromatic/heterocyclic rings. The methoxy-substituted oligomers were soluble in common organic solvents and could be... Read More about Conjugated, rod-like viologen oligomers: Correlation of oligomer length with conductivity and photoconductivity.

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., …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., …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).

Periodic dispersion-corrected approach for isolation spectroscopy of N2 in an argon environment: Clusters, surfaces, and matrices (2017)
Journal Article
Makina, Y., Mahjoubi, K., Benoit, D. M., Jaidane, N., Al-Mogren, M. M., & Hochlaf, M. (2017). Periodic dispersion-corrected approach for isolation spectroscopy of N2 in an argon environment: Clusters, surfaces, and matrices. The journal of physical chemistry. A, 121(21), 4093-4102. https://doi.org/10.1021/acs.jpca.7b00093

© 2017 American Chemical Society. Ab initio and Perdew, Burke, and Ernzerhof (PBE) density functional theory with dispersion correction (PBE-D3) calculations are performed to study N 2 -Ar n (n ≤ 3) complexes and N 2 trapped in Ar matrix (i.e., N 2 @... Read More about Periodic dispersion-corrected approach for isolation spectroscopy of N2 in an argon environment: Clusters, surfaces, and matrices.

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.

Octahedral molybdenum cluster complexes with aromatic sulfonate ligands (2016)
Journal Article
Efremova, O. A., Vorotnikov, Y. A., Brylev, K. A., Vorotnikova, N. A., Novozhilov, I. N., Kuratieva, N. V., …Sutherland, A. J. (2016). Octahedral molybdenum cluster complexes with aromatic sulfonate ligands. Dalton Transactions : an international journal of inorganic chemistry, 45(39), 15427-15435. https://doi.org/10.1039/c6dt02863b

This article describes the synthesis, structures and systematic study of the spectroscopic and redox properties of a series of octahedral molybdenum metal cluster complexes with aromatic sulfonate ligands (ⁿBu₄N)₂[{Mo₆X₈}(OTs)₆] and (ⁿBu₄N)₂[{Mo₆X₈}(... Read More about Octahedral molybdenum cluster complexes with aromatic sulfonate ligands.

Ocean acidification affects marine chemical communication by changing structure and function of peptide signalling molecules (2016)
Journal Article
Roggatz, C. C., Lorch, M., Hardege, J. D., & Benoit, D. M. (2016). Ocean acidification affects marine chemical communication by changing structure and function of peptide signalling molecules. Global change biology, 22(12), 3914-3926. https://doi.org/10.1111/gcb.13354

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 this century. Effects of the change in ocean carbon chemistry and pH on the development, growt... Read More about Ocean acidification affects marine chemical communication by changing structure and function of peptide signalling molecules.

Structurally optimised BODIPY derivatives for imaging of mitochondrial dysfunction in cancer and heart cells (2016)
Journal Article
Nigam, S., Burke, B. P., Davies, L. H., Domarkas, J., Wallis, J. F., Waddell, P. G., …Archibald, S. J. (2016). Structurally optimised BODIPY derivatives for imaging of mitochondrial dysfunction in cancer and heart cells. Chemical communications : Chem comm / the Royal Society of Chemistry, 52(44), 7114-7117. https://doi.org/10.1039/c5cc08325g

The structural features required for mitochondrial uptake of BODIPY-based optical imaging agents have been explored. The first derivatives of this class of dyes shown to have mitochondrial membrane potential-dependent uptake in both cancer and heart... Read More about Structurally optimised BODIPY derivatives for imaging of mitochondrial dysfunction in cancer and heart cells.

Adsorption of imidazole on Au(111) surface: Dispersion corrected density functional study (2016)
Journal Article
Izzaouihda, S., Mahjoubi, K., Abou El Makarim, H., Komiha, N., & Benoit, D. M. (2016). Adsorption of imidazole on Au(111) surface: Dispersion corrected density functional study. Applied Surface Science, 383, 233-239. https://doi.org/10.1016/j.apsusc.2016.04.144

We use density functional theory in the generalized gradient approximation to study the adsorption of imidazole on the Au(111) surface and account for dispersion effect using Grimme's empirical dispersion correction technique. Our results show that t... Read More about Adsorption of imidazole on Au(111) surface: Dispersion corrected density functional study.

Vibrational anharmonicity of small gold and silver clusters using the VSCF method (2016)
Journal Article
Mancera, L. A., & Benoit, D. M. (2016). Vibrational anharmonicity of small gold and silver clusters using the VSCF method. Physical chemistry chemical physics : PCCP, 18(1), 529-549. https://doi.org/10.1039/c5cp05283a

We study the vibrational spectra of small neutral gold (Au2–Au10) and silver (Ag2–Au5) clusters using the vibrational self-consistent field method (VSCF) in order to account for anharmonicity. We report harmonic, VSCF, and correlation-corrected VSCF... Read More about Vibrational anharmonicity of small gold and silver clusters using the VSCF method.

Vibrational signature of a single water molecule adsorbed on Pt(111): toward a reliable anharmonic description (2015)
Journal Article
Benoit, D. M. (2015). Vibrational signature of a single water molecule adsorbed on Pt(111): toward a reliable anharmonic description. The journal of physical chemistry. A, 119(47), 11583-11590. https://doi.org/10.1021/acs.jpca.5b08543

In this study, we present a thorough benchmarking of our direct anharmonic vibrational variation-perturbation approach for adsorbed molecules on surfaces. We then use our method to describe the vibrational structure of a water molecule adsorbed on a... Read More about Vibrational signature of a single water molecule adsorbed on Pt(111): toward a reliable anharmonic description.

An alternative methodology to assess the quality of empirical potentials for small gold clusters (2015)
Journal Article
Mancera, L. A., & Benoit, D. M. (2015). An alternative methodology to assess the quality of empirical potentials for small gold clusters. Computational and Theoretical Chemistry, 1067(September), 24-32. https://doi.org/10.1016/j.comptc.2015.05.026

We present a methodology based on local comparisons of potential energy surfaces (PES) in order to assess the quality of empirical potentials. We compare five typical empirical potentials using a criterion that shows which of these potentials resembl... Read More about An alternative methodology to assess the quality of empirical potentials for small gold clusters.

Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices (2015)
Journal Article
Mahjoubi, K., Benoit, D. M., Jaidane, N., Al-Mogren, M. M., & Hochlaf, M. (2015). Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices. Physical chemistry chemical physics : PCCP, 17(26), 17159-17168. https://doi.org/10.1039/c5cp01672j

Through benchmark studies, we explore the performance of PBE density functional theory, with and without Grimme's dispersion correction (DFT-D3), in predicting spectroscopic properties for molecules interacting with rare gas matrices. Here, a periodi... Read More about Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices.

The nature and role of the gold-krypton interactions in small neutral gold clusters (2015)
Journal Article
Mancera, L. A., & Benoit, D. M. (2015). The nature and role of the gold-krypton interactions in small neutral gold clusters. The journal of physical chemistry. A, 119(12), 3075-3088. https://doi.org/10.1021/jp513021q

© 2015 American Chemical Society. We investigate the nature and role of krypton embedding in small neutral gold clusters. For some of these clusters, we observe a particular site-dependent character of the Kr binding that does not completely follow t... Read More about The nature and role of the gold-krypton interactions in small neutral gold clusters.

Novel Ylidic Phosphoryl compounds from Halogenated Furan-2,5-Diones with Trivalent Phosphorus Esters: Application of this approach to new Trisphosphonates containing a Geminal Bisphosphonate Unit (2014)
Journal Article
Vaughan Griffiths, D., Benoit, D. M., Cheong, Y. K., Duncanson, P., & Han, X. (2014). Novel Ylidic Phosphoryl compounds from Halogenated Furan-2,5-Diones with Trivalent Phosphorus Esters: Application of this approach to new Trisphosphonates containing a Geminal Bisphosphonate Unit. Phosphorus, sulfur, and silicon and the related elements, 189(7-8), 1013-1027. https://doi.org/10.1080/10426507.2014.905570

The reactions of trivalent phosphorus esters, including trialkyl phosphites, dialkyl phosphonites, and alkyl phosphinites, with 3-halo- and 3,4-dihalo-furan-2,5-diones has been shown to lead to the formation of novel phosphorus ylides possessing addi... Read More about Novel Ylidic Phosphoryl compounds from Halogenated Furan-2,5-Diones with Trivalent Phosphorus Esters: Application of this approach to new Trisphosphonates containing a Geminal Bisphosphonate Unit.

Carbon dioxide interaction with isolated imidazole or attached on gold clusters and surface: Competition between σ H-bond and π stacking interaction (2014)
Journal Article
Prakash, M., Mathivon, K., Benoit, D. M., Chambaud, G., & Hochlaf, M. (2014). Carbon dioxide interaction with isolated imidazole or attached on gold clusters and surface: Competition between σ H-bond and π stacking interaction. Physical chemistry chemical physics : PCCP, 16(24), 12503-12509. https://doi.org/10.1039/c4cp01292e

Using first principle methodologies, we investigate the subtle competition between σ H-bond and π stacking interaction between CO 2 and imidazole either isolated, adsorbed on a gold cluster or adsorbed on a gold surface. These computations are perfor... Read More about Carbon dioxide interaction with isolated imidazole or attached on gold clusters and surface: Competition between σ H-bond and π stacking interaction.

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).

The structure of the melamine–cyanuric acid co-crystal (2013)
Journal Article
Prior, T. J., Armstrong, J. A., Benoit, D. M., & Marshall, K. L. (2013). The structure of the melamine–cyanuric acid co-crystal. CrystEngComm RSC, 15(29), 5838-5843. https://doi.org/10.1039/c3ce40709h

The crystal structure of the melamine:cyanuric acid (CA.M) adduct has been redetermined and the previously reported cell is shown to be incorrect. The true unit cell has approximately twice the volume of the earlier cell. Crystal data forCA.M: monocl... Read More about The structure of the melamine–cyanuric acid co-crystal.

Analysis of rich inelastic electron tunneling spectra: Case study of terthiophene on Au(111) (2013)
Journal Article
Koslowski, B., Maurer, N., Stocker, M., Chulkov, S. K., Benoit, D. M., & Ziemann, P. (2013). Analysis of rich inelastic electron tunneling spectra: Case study of terthiophene on Au(111). Review of scientific instruments, 84(4), 043907. https://doi.org/10.1063/1.4803008

Even moderately small molecules like 2,2′:5′,2″- terthiophene exhibit quite rich vibrational spectra. Detection and assignment of vibronic transitions of such a single adsorbed molecule in inelastic electron tunneling spectroscopy (IETS) using scanni... Read More about Analysis of rich inelastic electron tunneling spectra: Case study of terthiophene on Au(111).

Towards an understanding of the vibrational spectrum of the neutral Au7cluster (2012)
Journal Article
Mancera, L. A., & Benoit, D. M. (2013). Towards an understanding of the vibrational spectrum of the neutral Au7cluster. Physical chemistry chemical physics : PCCP, 15(6), 1929-1943. https://doi.org/10.1039/c2cp43211k

We present a detailed theoretical study of the vibrational spectrum of the neutral Au 7 cluster, aimed at understanding its reported experimental spectrum [P. Gruene et al., Science, 2008, 321, 674]. We study the effect of vibrational anharmonicity,... Read More about Towards an understanding of the vibrational spectrum of the neutral Au7cluster.

An avatar-based help system for web-portals (2011)
Journal Article
Lang, H., Mosch, C., Boegel, B., Minker, W., & Benoit, D. M. (2011). An avatar-based help system for web-portals. Lecture notes in computer science, 6762(PART 2), 537-546. https://doi.org/10.1007/978-3-642-21605-3_59

In this paper we present an avatar-based help system for web-portals that should provide various kinds of user assistance. Along with helping users on individual elements of a web page, it is also capable to offer step-by-step guidance supporting use... Read More about An avatar-based help system for web-portals.

Precise chemical, electronic, and magnetic structure of binuclear complexes studied by means of X-ray spectroscopies and theoretical methods (2011)
Journal Article
Kuepper, K., Benoit, D. M., Wiedwald, U., Mögele, F., Meyering, A., Neumann, M., …Ziemann, P. (2011). Precise chemical, electronic, and magnetic structure of binuclear complexes studied by means of X-ray spectroscopies and theoretical methods. Journal of physical chemistry. C, 115(50), 25030-25039. https://doi.org/10.1021/jp2069804

We investigate two planar complexes MnNi and CoNi (see Scheme 1) by X-ray photoelec- tron spectroscopy (XPS) and ultralow-temperature X-ray magnetic circular dichroism (XMCD). In this way the valence states as well as the presence of uncompensated ma... Read More about Precise chemical, electronic, and magnetic structure of binuclear complexes studied by means of X-ray spectroscopies and theoretical methods.

Assessing spin-component-scaled second-order Møller-plesset theory using anharmonic frequencies (2011)
Journal Article
Domin, D., & Benoit, D. M. (2011). Assessing spin-component-scaled second-order Møller-plesset theory using anharmonic frequencies. Chemphyschem, 12(17), 3383-3391. https://doi.org/10.1002/cphc.201100499

Four common parametrisations of spin-component-scaled second-order Møller–Plesset (MP2) theory are benchmarked by calculating the anharmonic vibrational frequencies of a test suite consisting of eighteen diatomic and five small molecules. Of the four... Read More about Assessing spin-component-scaled second-order Møller-plesset theory using anharmonic frequencies.

A new polymorph (IV) of benzamide: Structural characterization and mechanism of the I↔IV phase transition (2011)
Journal Article
Benoit, D. M., Ectors, P., Duchstein, P., Breu, J., & Zahn, D. (2011). A new polymorph (IV) of benzamide: Structural characterization and mechanism of the I↔IV phase transition. Chemical Physics Letters, 514(4-6), 274-277. https://doi.org/10.1016/j.cplett.2011.08.071

We present a molecular simulation study dedicated to the manifold of benzamide crystal structures. Along this line, a new polymorph (IV) is identified and structurally characterized. The new polymorph exhibits the same hydrogen bonded network as the... Read More about A new polymorph (IV) of benzamide: Structural characterization and mechanism of the I↔IV phase transition.

Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces (2011)
Journal Article
Benoit, D. M., Madebene, B., Ulusoy, I., Mancera, L., Scribano, Y., & Chulkov, S. (2011). Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces. Beilstein journal of nanotechnology, 2(1), 427-447. https://doi.org/10.3762/bjnano.2.48

We present a theoretical framework for the computation of anharmonic vibrational frequencies for large systems, with a particular focus on determining adsorbate frequencies from first principles. We give a detailed account of our local implementation... Read More about Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces.

Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: application to formaldehyde (2011)
Journal Article
Wong, S. Y. Y., Benoit, D. M., Lewerenz, M., Brown, A., & Roy, P. (2011). Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: application to formaldehyde. The Journal of chemical physics, 134(9), Article 094110. https://doi.org/10.1063/1.3553179

We have demonstrated the use of ab initio molecular dynamics (AIMD) trajectories to compute the vibrational energy levels of molecular systems in the context of the semiclassical initial value representation (SC-IVR). A relatively low level of electr... Read More about Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: application to formaldehyde.

Resolution of pentafluorophenyl 2-phenylpropanoate using combinations of quasi-enantiomeric oxazolidin-2-ones (2011)
Journal Article
Al Shaye, N., Benoit, D. M., Chavda, S., Coulbeck, E., Dingjan, M., Eames, J., & Yohannes, Y. (2011). Resolution of pentafluorophenyl 2-phenylpropanoate using combinations of quasi-enantiomeric oxazolidin-2-ones. Tetrahedron: Asymmetry, 22(4), 413-438. https://doi.org/10.1016/j.tetasy.2011.02.022

The kinetic, mutual and parallel resolution of a series of structurally related active esters derived from 2-phenylpropanoic acid using a combination of quasi-enantiomeric oxazolidin-2-ones is discussed.

Vibrations of a single adsorbed organic molecule: anharmonicity matters! (2010)
Journal Article
Ulusoy, I. S., Scribano, Y., Benoit, D. M., Tschetschetkin, A., Maurer, N., Koslowski, B., & Ziemann, P. (2011). Vibrations of a single adsorbed organic molecule: anharmonicity matters!. Physical chemistry chemical physics : PCCP, 13(2), 612-618. https://doi.org/10.1039/c0cp01289k

Vibrational spectroscopy is a powerful tool to identify molecules and to characterise their chemical state. Inelastic electron tunnelling spectroscopy (IETS) combined with scanning tunnelling microscopy (STM) allows the application of vibrational ana... Read More about Vibrations of a single adsorbed organic molecule: anharmonicity matters!.

Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis (2010)
Journal Article
Scribano, Y., Lauvergnat, D. M., & Benoit, D. M. (2010). Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis. The Journal of chemical physics, 133(9), 094103 - 0. https://doi.org/10.1063/1.3476468

In this paper, we couple a numerical kinetic-energy operator approach to the direct-vibrational self-consistent field (VSCF)/vibrational configuration interaction (VCI) method for the calculation of vibrational anharmonic frequencies. By combining th... Read More about Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis.

Rationalising the vibrational spectra of biomolecules using atomistic simulations (2009)
Journal Article
Benoit, D. M. (2009). Rationalising the vibrational spectra of biomolecules using atomistic simulations. Frontiers in Bioscience, 14(11), 4229-4241. https://doi.org/10.2741/3525

This review presents an account of the recent developments in the use of atomistic simulations to predict vibrational spectra of biomolecules. I give an overview of the concepts used in the various theoretical vibrational models and discuss their rel... Read More about Rationalising the vibrational spectra of biomolecules using atomistic simulations.

Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine (2009)
Journal Article
Respondek, I., & Benoit, D. M. (2009). Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine. The Journal of chemical physics, 131(5), 054109. https://doi.org/10.1063/1.3193708

We introduce a fast degeneracy-corrected vibrational second-order Møller-Plesset (fast-DCVMP2) method to compute anharmonic vibrational spectra of large molecules where the computational cost of the full potential energy surface is high. We examine t... Read More about Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine.

Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study (2009)
Journal Article
Künzel, D., Markert, T., Groß, A., & Benoit, D. M. (2009). Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study. Physical chemistry chemical physics : PCCP, 11(39), 8867-8878. https://doi.org/10.1039/b907443k

Host-guest networks formed by ordered organic layers are promising candidates for applications in molecular storage and quantum computing. We have studied 2-dimensionally ordered surface template structures of bis(terpyridine)-derived molecules (BTPs... Read More about Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study.

Fast vibrational calculation of anharmonic OH-stretch frequencies for two low-energy noradrenaline conformers (2008)
Journal Article
Benoit, D. M. (2008). Fast vibrational calculation of anharmonic OH-stretch frequencies for two low-energy noradrenaline conformers. The Journal of chemical physics, 129(23), Article 234304. https://doi.org/10.1063/1.3040427

We introduce a new reduced-coupling technique to accelerate direct calculations of a selected number of vibrational frequencies in large molecular systems. Our method combines the advantages of the single-to-all correlation-corrected vibrational self... Read More about Fast vibrational calculation of anharmonic OH-stretch frequencies for two low-energy noradrenaline conformers.

On the structure and chiroptical properties of (S)-4-isopropyl-oxazolidin-2-one (2008)
Journal Article
Benoit, D., Coulbeck, E., Eames, J., & Motevalli, M. (2008). On the structure and chiroptical properties of (S)-4-isopropyl-oxazolidin-2-one. Tetrahedron: Asymmetry, 19(9), 1068-1077. https://doi.org/10.1016/j.tetasy.2008.03.032

The specific rotation of (S)-4-isopropyl-oxazolidin-2-one is extremely solvent dependent. In chloroform it is dextrorotatory {[α] D 26 = + 15.5 (c 5.2, CHCl 3 )}, whereas in ethanol it is levorotatory {[α] D 26 = - 16.1 (c 5.2, EtOH)}. © 2008 Elsevie... Read More about On the structure and chiroptical properties of (S)-4-isopropyl-oxazolidin-2-one.

Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis (2008)
Journal Article
Scribano, Y., & Benoit, D. M. (2008). Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis. Chemical Physics Letters, 458(4-6), 384-387. https://doi.org/10.1016/j.cplett.2008.05.001

We adapt a variation-perturbation method to perform vibrational configuration interaction (VCI) calculations on large molecular systems. Starting from a self-consistent vibrational wave function, we use the vibrational configuration interaction with... Read More about Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis.

Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm (2006)
Journal Article
Benoit, D. M. (2006). Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm. The Journal of chemical physics, 125(24), Article 244110. https://doi.org/10.1063/1.2423006

The authors present a new computational scheme to perform accurate and fast direct correlation-corrected vibrational self-consistent field (CC-VSCF) computations for a selected number of vibrational modes, which is aimed at predicting a few vibration... Read More about Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm.