Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector‐based embedding approach
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26380
Abstract: Ribulose 1,5‐bisphosphate carboxylase‐oxygenase (RuBisCO) is the main enzyme involved in atmospheric carbon dioxide (CO2) fixation in the biosphere. This enzyme catalyzes a set of five chemical steps that take place in the same active‐site within… read more here.
Keywords: based embedding; projector based; reaction; embedding approach ... See more keywords
Projector-based efficient estimation of force constants
Sign Up to like & getrecommendations! Published in 2024 at "Physical Review B"
DOI: 10.1103/physrevb.110.214302
Abstract: Estimating force constants for crystal structures is crucial for calculating various phonon-related properties. However, this task becomes particularly challenging when dealing with a large number of atoms or when third- and higher-order force constants are… read more here.
Keywords: based efficient; force constants; force; estimation ... See more keywords