All Outputs (4)

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.