Concepedia

Operando Molecular Spectroscopy During Ethylene Polymerization by Supported CrO x /SiO2 Catalysts: Active Sites, Reaction Intermediates, and Structure-Activity Relationship

Anisha Chakrabarti, Maciej Gierada, Jarosław Handzlik, Israel E. Wachs

Topics in Catalysis · 2016 · 62 citations · 50 references

DOI

Concepts

References

50

A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 56.9K citations

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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Florian Weigend, Reinhart Ahlrichs · Physical Chemistry Chemical Physics · 2005 · 29.9K citations

, , +15

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

, , +10

Toward reliable density functional methods without adjustable parameters: The PBE0 model

Carlo Adamo, Vincenzo Barone · The Journal of Chemical Physics · 1999 · 18.9K citations

, , +9

An improved algorithm for reaction path following

Carlos A. Gonzalez, H. Bernhard Schlegel · The Journal of Chemical Physics · 1989 · 6.1K citations

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