Concepedia

New insights into the structure-activity relationship for CO2 capture by tertiary amines from the experimental and quantum chemical calculation perspectives

Ge Gao, Bin Xu, Xiaoyi Gao, Wufeng Jiang, Zhenghong Zhao, Xiaoshan Li, Cong Luo, Fan Wu, Liqi Zhang

Chemical Engineering Journal · 2023 · 48 citations · 47 references

DOI

Concepts

References

47

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

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Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations

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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

Philip J. Stephens, F. J. Devlin, Cary F. Chabalowski et al. · The Journal of Physical Chemistry · 1994 · 23.1K citations

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Interaction Region Indicator: A Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions**

Tian Lu, Qinxue Chen · Chemistry - Methods · 2021 · 1.8K citations · Full text

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Carbon Dioxide Reaction Kinetics and Transport in Aqueous Amine Membranes

Terrence L. Donaldson, Yen Ngoc Nguyen · Industrial & Engineering Chemistry Fundamentals · 1980 · 599 citations

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