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Semi-empirical calculations

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2 results in Keywords: Semi-empirical calculations

Theoretical and Computational Chemistry

Predicting the Host-guest Binding Gibbs Free Energy for Anion Guests

Rauno Reitalu, Tatsiana Jarg, Riina Aav, Mario Öeren

Version 1 posted 15 May 2025

114

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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

585

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