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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

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. doi: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

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. doi: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

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. doi: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

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. doi: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

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. doi: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

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), doi:10.1063/1.5009011. ISSN 0021-9606

© 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

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), doi:10.1021/acs.inorgchem.7b02760. ISSN 0020-1669

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

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). doi:10.1021/acs.jpcc.7b04977. ISSN 1932-7447

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

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). doi:10.1021/acs.jpca.7b00093. ISSN 1089-5639

© 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

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

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 / RSoC, 45(39), (15427-15435). doi:10.1039/c6dt02863b. ISSN 1477-9226

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

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). doi:10.1111/gcb.13354. ISSN 1354-1013

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

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). doi:10.1039/c5cc08325g. ISSN 1359-7345

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

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

Vibrational anharmonicity of small gold and silver clusters using the VSCF method (2016)
Journal Article
Mancera, L. A., & Benoit, D. M. (2015). Vibrational anharmonicity of small gold and silver clusters using the VSCF method. Physical chemistry chemical physics : PCCP, 18(1), (529-549). doi:10.1039/c5cp05283a. ISSN 1463-9076

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

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). doi:10.1021/acs.jpca.5b08543. ISSN 1089-5639

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

An alternative methodology to assess the quality of empirical potentials for small gold clusters (2015)
Journal Article
Benoit, D. M., & Mancera, L. A. (2015). An alternative methodology to assess the quality of empirical potentials for small gold clusters. Computational and Theoretical Chemistry, 1067(September), (24-32). doi:10.1016/j.comptc.2015.05.026. ISSN 2210-271X

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

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

The nature and role of the gold-krypton interactions in small neutral gold clusters (2015)
Journal Article
Mancera-Rodríguez, 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. doi: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