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Theoretical and Computational Chemistry

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ring polymer molecular dynamics

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4 results in Keywords: ring polymer molecular dynamics

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

Ring-Polymer Quantization of Photon Field in Polariton Chemistry

Sutirtha N. Chowdhury, Arkajit Mandal, Pengfei Huo

Version 1 posted 13 October 2020

628

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Theoretical and Computational Chemistry

Analysis of variants of non-adiabatic ring polymer molecular dynamics for calculating excited state dynamics

Ziying Cao, Joshua Kretchmer

Version 1 posted 14 June 2024

116

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Theoretical and Computational Chemistry

Quantum versus Classical Unimolecular Fragmentation Rate Constants and Activation Energies at Finite Temperature from Direct Dynamics Simulations

Federica Angiolari, Simon Huppert, Riccardo Spezia

Version 2 posted 27 October 2022

224

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