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free energy surface

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5 results in Keywords: free energy surface

Theoretical and Computational Chemistry

Minimum free energy pathways with the nudged elastic band method in combination with a QM-MM Hamiltonian

Jonathan A. Semelak, Nicolás O. Foglia, Darío A. Estrin

Version 1 posted 21 June 2022

408

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Biological and Medicinal Chemistry

A General Picture of Cucurbit[8]uril Host-Guest Binding: Recalibrating Bonded Interactions

Zhaoxi Sun, Qiaole He, Zhihao Gong, Payam Kalhor, Zhe Huai, Zhirong Liu

Version 1 posted 07 October 2021

180

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Theoretical and Computational Chemistry

OGRe: Optimal grid refinement protocol for accurate free energy surfaces and its application to proton hopping in zeolites and 2D COF stacking

Sander Borgmans, Sven M.J. Rogge, Louis Vanduyfhuys, Veronique Van Speybroeck

Version 1 posted 18 September 2023

179

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Physical Chemistry

A General Picture of Cucurbit[8]uril Host-Guest Binding

Zhaoxi Sun, Zhe Huai, Qiaole He, Zhirong Liu

Version 1 posted 20 July 2021

502

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Theoretical and Computational Chemistry

Environmental and Nuclear Quantum Effects on Double Proton Transfer in Guanine-Cytosine Base Pair

Federica Angiolari, Simon Huppert, Fabio Pietrucci, Riccardo Spezia

Version 2 posted 24 May 2023

736

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