Concepedia

A theoretical insight into diffusion mechanism of benzene-methanol alkylation reaction in ZSM-5 zeolite

Zhiguo Yan, Dan Chen, Ling Huang, Jieqing Liu, Heqing Fu, Shaoping Li

Microporous and Mesoporous Materials · 2022 · 34 citations · 57 references

DOI

Concepts

References

57

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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From molecules to solids with the DMol3 approach

B. Delley · The Journal of Chemical Physics · 2000 · 10.9K citations · Full text

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An all-electron numerical method for solving the local density functional for polyatomic molecules

B. Delley · The Journal of Chemical Physics · 1990 · 10.5K citations · Full text

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Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies

Robert S. Mulliken · The Journal of Chemical Physics · 1955 · 2K citations

, , +12

Consistent force field studies of intermolecular forces in hydrogen-bonded crystals. 1. Carboxylic acids, amides, and the C:O.cntdot..cntdot..cntdot.H- hydrogen bonds

S. Lifson, A. T. Hagler, P. Dauber · Journal of the American Chemical Society · 1979 · 508 citations

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