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The Journal of Chemical Physics|April 22, 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 eigenstatesDavid Lauvergnat, Peter Felker, Yohann Scribano, et al.Physical Chemistry Chemical Physics : PCCP|May 17, 2014
Carbon dioxide interaction with isolated imidazole or attached on gold clusters and surface: competition between σ H-bond and π stacking interactionMuthuramalingam Prakash, Kévin Mathivon, David M Benoit, et al.Journal of Chemical Theory and Computation|May 18, 2022
Smolyak Algorithm Adapted to a System-Bath Separation: Application to an Encapsulated Molecule with Large-Amplitude MotionsAhai Chen, David M Benoit, Yohann Scribano, et al.Global Change Biology|June 30, 2016
Ocean acidification affects marine chemical communication by changing structure and function of peptide signalling moleculesChristina C Roggatz, Mark Lorch, Jörg D Hardege, et al.Journal of Chemical Ecology|May 20, 2021
Ocean Acidification Amplifies the Olfactory Response to 2-Phenylethylamine: Altered Cue Reception as a Mechanistic Pathway?Paula Schirrmacher, Christina C Roggatz, David M Benoit, et al.The Journal of Chemical Physics|October 3, 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 setsPeter M Felker, David Lauvergnat, Yohann Scribano, et al.The Journal of Chemical Physics|April 16, 2018
The effect of the condensed-phase environment on the vibrational frequency shift of a hydrogen molecule inside clathrate hydratesAnna Powers, Yohann Scribano, David Lauvergnat, et al.Beilstein Journal of Nanotechnology|October 18, 2011
Towards a scalable and accurate quantum approach for describing vibrations of molecule-metal interfacesDavid M Benoit, Bruno Madebene, Inga Ulusoy, et al.Frontiers in Physiology|July 24, 2019
Short- and Medium-Term Exposure to Ocean Acidification Reduces Olfactory Sensitivity in Gilthead SeabreamZélia Velez, Christina C Roggatz, David M Benoit, et al.The Journal of Chemical Physics|March 10, 2011
Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: application to formaldehydeStephanie Y Y Wong, David M Benoit, Marius Lewerenz, et al.Pageof 4