ArticleNature communications2020
Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine.
Article in Nature communications, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed.
- Nuclear quantum effects and vibrational resonances in organic hydrates: theoretical and experimental insights from DMSO monohydrate.Chemical science · 2026Article
- Quantum vibrational spectroscopy with classical trajectories.Chemical science · 2026Review
- Quantum Nature of Ubiquitous Vibrational Features Revealed for Ethylene Glycol.Journal of chemical theory and computation · 2025Article
- Theory of Nonadiabatic Tunneling Splitting.The journal of physical chemistry letters · 2025Article
- Accurate fundamental invariant-neural network representation ofNational science review · 2023Review
- Coupled Cluster Semiclassical Estimates of Experimental Reaction Rates: The Interconversion of Glycine Conformer VIp to Ip.The journal of physical chemistry letters · 2023Article
- Anharmonic Assignment of the Water Octamer Spectrum in the OH Stretch Region.The journal of physical chemistry. A · 2023Article
- Elucidating NOThe journal of physical chemistry. C, Nanomaterials and interfaces · 2023Article
- Semiclassical and VSCF/VCI Calculations of the Vibrational Energies ofThe journal of physical chemistry. A · 2022Article
- Quantum Calculations on a New CCSD(T) Machine-Learned Potential Energy Surface Reveal the Leaky Nature of Gas-PhaseJournal of chemical theory and computation · 2022Article
- Quantum Anharmonic Calculations of Vibrational Spectra for Water Adsorbed on Titania Anatase(101) Surface: Dissociative versus Molecular Adsorption.The journal of physical chemistry. C, Nanomaterials and interfaces · 2022Article
- Quantum Vibrational Spectroscopy of Explicitly Solvated Thymidine in Semiclassical Approximation.The journal of physical chemistry letters · 2022Article
- Unsupervised Machine Learning Neural Gas Algorithm for Accurate Evaluations of the Hessian Matrix in Molecular Dynamics.Journal of chemical theory and computation · 2021Article
- How many water molecules are needed to solvate one?Chemical science · 2020Article
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4 authors.
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Abstract
The interpretation of molecular vibrational spectroscopic signals in terms of atomic motion is essential to understand molecular mechanisms and for chemical characterization. The signals are usually assigned after harmonic normal mode analysis, even if molecular vibrations are known to be anharmonic. Here we obtain the quantum anharmonic vibrational eigenfunctions of the 11-atom protonated glycine molecule and we calculate the density distribution of its nuclei and its geometry parameters, for both the ground and the O-H stretch excited states, using our semiclassical method based on ab initio molecular dynamics trajectories. Our quantum mechanical results describe a molecule elongated and more flexible with respect to what previously thought. More importantly, our method is able to assign each spectral peak in vibrational spectroscopy by showing quantitatively how normal modes involving different functional groups cooperate to originate that spectroscopic signal. The method will possibly allow for a better rationalization of experimental spectroscopy.
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