Concepedia

N2 reduction to NH3 on surfaces of Co-Al18P18, Ni-Al21N21, Fe-B24N24, Mn-B27P27, Ti-C60 and Cu-Si72 catalysts

Chou‐Yi Hsu, Mohammed Ahmed Mustafa, Anupam Yadav, Khalid Mujasam Batoo, Mandeep Kaur, Sajjad Hussain, Salim B. Alsaadi, Ahmed Read Al-Tameemi, Zahraa F. Hassan, Eftikhaar Hasan Kadhum,

Journal of Molecular Modeling · 2024 · 22 citations · 42 references

DOI

Concepts

References

42

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K 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

, , +16

Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions

Yan Zhao, Donald G. Truhlar · The Journal of Physical Chemistry A · 2005 · 1.7K citations

, , +17

On the parameterization of the local correlation functional. What is Becke-3-LYP?

Roland H. Hertwig, Wolfram Koch · Chemical Physics Letters · 1997 · 1K citations

, , +4

BSSE‐correction scheme for consistent gaussian basis sets of double‐ and triple‐zeta valence with polarization quality for solid‐state calculations

Daniel Vilela Oliveira, Joachim Laun, Michael F. Peintinger et al. · Journal of Computational Chemistry · 2019 · 519 citations

, , +14