Revisiting the “Cluster‐In‐Solvent” Approach for Computational Spectroscopy: The Vibrational Circular Dichroism as a Test Case
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.70144
Abstract: The cluster‐in‐solvent approach, that is, the use of the quantum‐mechanical calculation of a spectral observable on a significant number of solute–solvent clusters extracted from semi‐classical simulations, is widely used in computational spectroscopy. However, identifying relevant… read more here.
Keywords: spectroscopy; computational spectroscopy; cluster solvent; solvent approach ... See more keywords
Continuum vs. atomistic approaches to computational spectroscopy of solvated systems.
Sign Up to like & getrecommendations! Published in 2023 at "Chemical communications"
DOI: 10.1039/d2cc07079k
Abstract: Molecular spectral signals can be significantly altered by solvent effects. Among the many theoretical approaches to this problem, continuum and atomistic solvation models have emerged as the most effective for properly describing solvent effects on… read more here.
Keywords: computational spectroscopy; spectroscopy; continuum atomistic; spectroscopy solvated ... See more keywords
Snapshot computational spectroscopy enabled by deep learning
Sign Up to like & getrecommendations! Published in 2024 at "Nanophotonics"
DOI: 10.1515/nanoph-2024-0328
Abstract: Abstract Spectroscopy is a technique that analyzes the interaction between matter and light as a function of wavelength. It is the most convenient method for obtaining qualitative and quantitative information about an unknown sample with… read more here.
Keywords: deep learning; spectroscopy; method; computational spectroscopy ... See more keywords
Structural Dynamics of Chloromethanes through Computational Spectroscopy: Combining INS and DFT
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DOI: 10.3390/molecules27217661
Abstract: In this work, the structural dynamics of the chloromethanes CCl4, CHCl3 and CH2Cl2 were evaluated through a computational spectroscopy approach by comparing experimental inelastic neutron scattering (INS) spectra with the corresponding simulated spectra obtained from… read more here.
Keywords: computational spectroscopy; spectroscopy; spectroscopy combining; dynamics chloromethanes ... See more keywords