Modeling Molecules under Pressure with Gaussian Potentials.
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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