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3 results in Keywords: dispersion correction

Theoretical and Computational Chemistry

A simple fragment-based method for van der Waals corrections over density functional theory

Prasanta Bandyopadhyay, Priya Priya, Mainak Sadhukhan

Version 1 posted 08 December 2021

260

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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

551

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Theoretical and Computational Chemistry

Exploring Atom-Pairwise and Many-Body Dispersion Corrections for the BEEF-vdW Functional

Elisabeth Keller, Volker Blum, Karsten Reuter, Johannes T. Margraf

Version 1 posted 25 November 2024

123

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