All Outputs (4)

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.