We present the results of a comprehensive theoretical investigation of the role of pendant
amine ligands in the oxidation of H2 and formation of H2 by [Ni (PR2NR′ 2) 2] 2+ …

The mixed-ligand complex [Ni (dppp)(PPh2NBz2)](BF4) 2, 3,(where PPh2NBz2 is 1, 5-
dibenzyl-3, 7-diphenyl-1, 5-diaza-3, 7-diphosphacyclooctane and dppp is 1, 3-bis …

Conspectus Sustainable, carbon-neutral energy is needed to supplant the worldwide
reliance on fossil fuels in order to address the persistent problem of increasing emissions of …

To examine the role of proton delivery and removal in the electrocatalytic oxidation and
production of hydrogen by [Ni (PR2NR′ 2) 2] 2+(where PR2NR′ 2 is 1, 5-R′-3, 7-R-1, 5 …

Electrocatalysts for efficient conversion between electricity and chemical bonds will play a
vital role in future systems for storage and delivery of energy. Our research on functional …

The design of electrocatalysts for the oxidation and production of H2 is important for the
development of alternative energy sources. This Article focuses on the [Ni (P2RN2R′) 2] 2+ …

A nickel bis (diphosphine) complex containing pendant amines in the second coordination
sphere,[Ni (PCy2N t-Bu2) 2](BF4) 2 (PCy2N t-Bu2= 1, 5-di (tert-butyl)-3, 7-dicyclohexyl-1, 5 …

The [Ni (PR2NR′ 2) 2] 2+ complexes (where PR2NR′ 2 is 1, 5-R′-3, 7-R-1, 5-diaza-3, 7-
diphosphacyclooctane) are fast electrocatalysts for H2 production and oxidation. Binding of …

Generation of hydrogen by reduction of two protons by two electrons can be catalysed by
molecular electrocatalysts. Determination of the thermodynamic driving force for elimination …

A general strategy is reported for the computational exploration of catalytic pathways of
molecular catalysts. Our results are based on a set of linear free energy relationships …