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
Calabi–Yau structures on topological Fukaya categories
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DOI: 10.1112/s0010437x25007109
Abstract: Abstract We develop a local-to-global formalism for constructing Calabi–Yau structures for global sections of constructible sheaves or cosheaves of differential graded categories. The required data (a morphism between the sheafified Hochschild homology with the topological… read more here.
Keywords: structures topological; fukaya categories; yau structures; calabi yau ... 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