Graph-Theory-Based Molecular Fragmentation for Efficient and Accurate Potential Surface Calculations in Multiple Dimensions.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00065
Abstract: We present a multitopology molecular fragmentation approach, based on graph theory, to calculate multidimensional potential energy surfaces in agreement with post-Hartree-Fock levels of theory but at the density functional theory cost. A molecular assembly is… read more here.
Keywords: theory; many body; molecular fragmentation; graph theory ... See more keywords
Graph Theoretic Molecular Fragmentation for Multidimensional Potential Energy Surfaces Yield an Adaptive and General Transfer Machine Learning Protocol.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01241
Abstract: Over a series of publications we have introduced a graph-theoretic description for molecular fragmentation. Here, a system is divided into a set of nodes, or vertices, that are then connected through edges, faces, and higher-order… read more here.
Keywords: molecular fragmentation; graph theoretic; potential energy; energy ... See more keywords