Crystal Structures, Electronic Structures, and Topological Signatures in Equiatomic TT′X Compounds (T = Sc, Zr, Hf; T′ = Co, Pt, Pd, Ir, Rh; X = Al, Ga, Sn)
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c00303
Abstract: Here, based on first-principles calculations, we have made a systematical study on the crystal structures, electronic structures, topological signatures, and spin–orbit coupling (SOC) effects in a ... read more here.
Keywords: structures topological; electronic structures; crystal structures; structures electronic ... See more keywords
Algorithmic Graph Theory, Reinforcement Learning and Game Theory in MD Simulations: From 3D Structures to Topological 2D-Molecular Graphs (2D-MolGraphs) and Vice Versa
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DOI: 10.3390/molecules28072892
Abstract: This paper reviews graph-theory-based methods that were recently developed in our group for post-processing molecular dynamics trajectories. We show that the use of algorithmic graph theory not only provides a direct and fast methodology to… read more here.
Keywords: theory; graph theory; algorithmic graph; structures topological ... See more keywords