Concepedia

CuCl-based SILCs in the thiophene oxidation – Experimental and DFT-assisted study

A. G. Ali-Zade, Ekaterina M. Zubanova, V. M. Zelikman, A. K. Buryak

Molecular Catalysis · 2019 · 10 citations · 40 references

DOI

Concepts

References

40

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

, , +14

General atomic and molecular electronic structure system

Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry · 1993 · 20.2K citations

, , +17

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

The ORCA program system

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

, , +17

Ligand spin polarization and antiferromagnetic coupling in transition metal dimers

Louis Noodleman, Ernest R. Davidson · Chemical Physics · 1986 · 975 citations

, , +16