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
Structural Dynamics of Chloromethanes through Computational Spectroscopy: Combining INS and DFT
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
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