Shuhua Li - Dissemin

Papers authored by Shuhua Li

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2014 Junjian Miao, Shuhua Li

Structural preferences of two unnatural hybrid octapeptides with and without the crystal environment: a computational study

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2013 Wei Li, ShuHua Li

Cluster-in-molecule local correlation method for large systems

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Lina Xu, Weijie Hua

, Shugui Hua, Jun Li, Shuhua Li

Mechanistic Insight on the Diels–Alder Reaction Catalyzed by a Self-Assembled Molecular Capsule

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Zhuangfei Kou, Jun Shen, Enhua Xu, Shuhua Li

Hybrid Coupled Cluster Methods Based on the Split Virtual Orbitals: Barrier Heights of Reactions and Spectroscopic Constants of Open-Shell Diatomic Molecules

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Lina Xu, Shugui Hua, Shuhua Li

Insight into the reaction between a primary amine and a cavitand with an introverted aldehyde group: an enzyme-like mechanism

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Enhua Xu, Shuhua Li

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2012 Shugui Hua, Wei Li, Shuhua Li

The Generalized Energy-Based Fragmentation Approach with an Improved Fragmentation Scheme: Benchmark Results and Illustrative Applications

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Junjian Miao, Shugui Hua, Shuhua Li

Assessment of density functionals on intramolecular dispersion interaction in large normal alkanes

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Zhuangfei Kou, Jun Shen, Enhua Xu, Shuhua Li

The coupled cluster approach with a hybrid treatment of connected triple excitations: Spectroscopic constants in open-shell diatomic molecules, and bond-breaking or twisting potential energy surfaces

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Yang Guo

, Wei Li, Shuhua Li

An improved localized molecular-orbital assembler approach for Hartree–Fock calculations of general large molecules

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Man-Sheng Chen, Wei-Jie Hua

, You Song, Peng Wang, Wei-Yin Sun, Chen-Yang Zhang, Gui-Xiang Zeng, Shu-Hua Li

Experimental and theoretical magneto-structural studies on the dicarboxylato-bridged nature of the dicopper(II)-based metal–organic frameworks

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This paper is available in a repository.

Jingui Duan

, Zhen Yang, Junfeng Bai, Baishu Zheng, Yizhi Li, Shuhua Li

Highly selective CO2 capture of an agw-type metal–organic framework with inserted amides: experimental and theoretical studies

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Wei Li, Yang Guo

, Shuhua Li

A refined cluster-in-molecule local correlation approach for predicting the relative energies of large systems

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Baishu Zheng, Zhen Yang, Junfeng Bai, Yizhi Li, Shuhua Li

High and selective CO2 capture by two mesoporous acylamide-functionalized rht-type metal–organic frameworks

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Jun Shen, Zhuangfei Kou, Enhua Xu, Shuhua Li

The coupled cluster singles, doubles, and a hybrid treatment of connected triples based on the split virtual orbitals

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Zhuangfei Kou, Jun Shen, Enhua Xu, Shuhua Li

Hybrid coupled cluster methods: Combining active space coupled cluster methods with coupled cluster singles, doubles, and perturbative triples

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2011 Guixiang Zeng, Shuhua Li

Insights into Dehydrogenative Coupling of Alcohols and Amines Catalyzed by a (PNN)–Ru(II) Hydride Complex: Unusual Metal–Ligand Cooperation

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Shugui Hua, Lina Xu, Wei Li, Shuhua Li

Cooperativity in Long α- and 3₁₀-Helical Polyalanines: Both Electrostatic and van der Waals Interactions Are Essential

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Zhen Yang, Shugui Hua, Weijie Hua

, Shuhua Li

Structures of Neutral and Protonated Water Clusters Confined in Predesigned Hosts: A Quantum Mechanical/Molecular Mechanical Study

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This paper is made freely available by the publisher.

Weijie Hua

, Lina Xu, Yi Luo, Shuhua Li

Understanding the Influence of Guest-Host Interactions on the Conformation of Short Peptides in a Hydrophobic Cavity: A Computational Study

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Papers authored by Shuhua Li