Outputs (32)

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.

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.

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.

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., Loubani, M., Rivero, F., Matsakas, A., Benoit, D. M., Wade, M., Greenman, J., & 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.

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

Quantum dynamics of isolated molecules: general discussion (2018)
Journal Article
Babikov, D., Benoit, D., Bowman, J., Burd, T., Clary, D., Donovan, R., Fischer, I., Gianturco, F., Hochlaf, M., Kar, S., Kirrander, A., Leone, S., Malcomson, T., Manthe, U., McCoy, A. B., Petersen, J., Richardson, J., Slavíček, P., Stoecklin, T., Szalewicz, K., …Zehnacker-Rentien, A. (2018). Quantum dynamics of isolated molecules: general discussion. Faraday Discussions, 212, 281-306. https://doi.org/10.1039/c8fd90052c

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.

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?.

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., Benoit, D. M., Hartl, F., Colquhoun, H. M., Efremova, O. A., & 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., 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).