Metal dithiolene complexes in olefin addition and purification, small molecule adsorption, H2 evolution and CO2 reduction
J Pitchaimani, SF Ni, L Dang - Coordination Chemistry Reviews, 2020 - Elsevier
The transition metal dithiolene complexes bearing unusual electronic and redox non-
innocent ligands hold a wide range of applications in the fields of optical materials …
innocent ligands hold a wide range of applications in the fields of optical materials …
Why are GGAs so accurate for reaction kinetics on surfaces? Systematic comparison of hybrid vs. nonhybrid DFT for representative reactions
A Mahler, BG Janesko, S Moncho… - The Journal of Chemical …, 2017 - pubs.aip.org
“Jacob's Ladder” of approximate exchange-correlation (XC) functionals in Kohn-Sham
density functional theory are widely accepted to have systematic errors in reaction barriers …
density functional theory are widely accepted to have systematic errors in reaction barriers …
Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework
We performed density functional theory computations to study the structural and electronic
properties as the basis of ethylene addition activity for [Ni (XC) 4] n (X= Se, S)-extended …
properties as the basis of ethylene addition activity for [Ni (XC) 4] n (X= Se, S)-extended …
Computational investigation of cobalt and copper bis (oxothiolene) complexes as an alternative for olefin purification
Considering that olefins present a large volume feedstock, it is reasonable to expect that
their purification is industrially critical. After the discovery of the nickel bis (dithiolene) …
their purification is industrially critical. After the discovery of the nickel bis (dithiolene) …
What Happens Without Nickel? Cyclization Reactions of Ethylene with Ethanedithial and Related Molecules
We present a computational study of the mechanism of the formation of 6‐member
heterocycles through the binding of ethylene to oxaldehyde, ethanedithial, and 2 …
heterocycles through the binding of ethylene to oxaldehyde, ethanedithial, and 2 …