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Organic Chemistry

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Theoretical and Computational Chemistry

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persistent homology

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4 results in Keywords: persistent homology

Theoretical and Computational Chemistry

Persistent Homology Metrics Reveal Quantum Fluctuations and Reactive Atoms in Path Integral Dynamics

Yunfeng Hu, Phonemany Ounkham, Ondrej Marsalek, Thomas E. Markland, Bala Krishnamoorthy, Aurora Clark

Version 1 posted 21 January 2021

331

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Organic Chemistry

Geometric Landscapes for Material Discovery within Energy-Structure-Function Maps

Seyed Mohamad Moosavi, Henglu Xu, Linjiang Chen, Andrew I. Cooper, Berend Smit

Version 1 posted 07 February 2020

882

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Theoretical and Computational Chemistry

Additive energy functions have predictable landscape topologies

Brittany Story, Biswajit Sadhu, Henry Adams, Aurora Clark

Version 1 posted 29 December 2022

215

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Theoretical and Computational Chemistry

Persistence on Quotient Spaces with G-invariant Covering for Structural Analysis

Version 2 posted 08 September 2023

269

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