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Hengyuan Shen

2 results in Authors: Hengyuan Shen

Physical Chemistry

A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals

Justin Talbot, Romit Chakraborty, Hengyuan Shen, Martin Head-Gordon

Version 1 posted 23 May 2023

354

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Materials Chemistry

Quantum Chemical Modeling of Hydrogen Binding in Metal--Organic Frameworks: Validation, Insight, Predictions and Challenges.

Romit Chakraborty, Justin Talbot, Hengyuan Shen, Yuto Yabuuchi, Kurtis Carsch, Henry Z. H. Jiang, Hiroyasu Furukawa, Jeffrey R. Long, Martin Head-Gordon

Version 1 posted 09 November 2023

449

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