Topological data analysis for the energy and stability of endohedral metallofullerenes

DOI10.1007/S10910-021-01309-4zbMATH Open1486.92338OpenAlexW3215842455MaRDI QIDQ2118775FDOQ2118775

Yanhong Ding, Huiyun Han, Yan Zhao, Yanying Wang

Publication date: 23 March 2022

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-021-01309-4

zbMATH Keywords

persistent homologystabilitytopological data analysisbinding energyendohedral metallofullerenes

Mathematics Subject Classification ID

Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10) Topological data analysis (62R40)

Cites Work

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• javaPlex: A Research Software Package for Persistent (Co)Homology
• A persistence landscapes toolbox for topological statistics
• A statistical approach to persistent homology
• Topology and data
• Barcodes: The persistent topology of data
• Stability of persistence diagrams
• Ripser: efficient computation of Vietoris-Rips persistence barcodes
• Computing persistent homology
• Topological persistence and simplification
• Statistical topological data analysis using persistence landscapes
• On the local behavior of spaces of natural images
• Betti numbers in multidimensional persistent homology are stable functions
• Combinatorial algebraic topology
• Topology for Computing
• Mechanics of atoms and fullerenes in single-walled carbon nanotubes. II. Oscillatory behaviour
• Morse theory for filtrations and efficient computation of persistent homology
• A Mayer-Vietoris formula for persistent homology with an application to shape recognition in the presence of occlusions
• Three-dimensional alpha shapes
• Computational Topology
• Multiscale persistent functions for biomolecular structure characterization
• Object-oriented persistent homology
• Weighted persistent homology

Cited In (1)

• Computation of vertex-based topological descriptors of organometallic monolayers of \(\mathrm{TM_3C_{12}S}_{12}\)

Uses Software

• DMOL3
• Gudhi
• Perseus
• javaPlex
• TDA
• VMD
• Persistence Landscape
• Ripser

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