Modeling Molecules under Pressure with Gaussian Potentials.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c01212
Abstract: The computational modeling of molecules under high pressure is a growing research area that augments experimental high-pressure chemistry. Here, a new electronic structure method for modeling atoms and molecules under pressure, Gaussians On Surface Tesserae… read more here.
Keywords: gaussian potentials; chemistry; modeling molecules; molecules pressure ... See more keywords
Symmetry-adapted modeling for molecules and crystals
Sign Up to like & getrecommendations! Published in 2023 at "Physical Review B"
DOI: 10.1103/physrevb.107.195118
Abstract: We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the complete symmetry-adapted multipole basis set… read more here.
Keywords: adapted modeling; modeling molecules; symmetry; symmetry adapted ... See more keywords