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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

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

539

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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

319

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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

194

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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

224

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