Efficient and Adaptive Methods for Computing Accurate Potential Surfaces for Quantum Nuclear Effects: Applications to Hydrogen-Transfer Reactions.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00927
Abstract: We present two sampling measures to gauge critical regions of potential energy surfaces. These sampling measures employ (a) the instantaneous quantum wavepacket density, an approximation to the (b) potential surface, its (c) gradients, and (d)… read more here.
Keywords: transfer reactions; hydrogen transfer; potential surfaces; quantum nuclear ... See more keywords
Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine
Sign Up to like & getrecommendations! Published in 2020 at "Nature Communications"
DOI: 10.1038/s41467-020-18211-3
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… read more here.
Keywords: protonated glycine; vibrational eigenfunctions; nuclear densities; quantum nuclear ... See more keywords