Concepedia

Theoretical investigation on the reaction kinetics of NO2 with CH3OH and HCHO under combustion conditions

Xiaoqing Wu, Mengqi Wu, Qifeng Hou, Feng Zhang

Proceedings of the Combustion Institute · 2022 · 19 citations · 41 references

DOI

Concepts

References

41

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

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Effect of the damping function in dispersion corrected density functional theory

Stefan Grimme, Stephan Ehrlich, Lars Goerigk · Journal of Computational Chemistry · 2011 · 27.1K citations

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The ORCA program system

Frank Neese · Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · 13.1K citations

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Software update: the ORCA program system, version 4.0

Frank Neese · Wiley Interdisciplinary Reviews Computational Molecular Science · 2017 · 5.8K citations

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Formulation of the reaction coordinate

Ken–ichi Fukui · The Journal of Physical Chemistry · 1970 · 3.5K citations

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