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Computational discovery of transition-metal complexes: from high-throughput screening to machine learning
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
Oxygen activation and radical transformations in heme proteins and metalloporphyrins
As a result of the adaptation of life to an aerobic environment, nature has evolved a panoply
of metalloproteins for oxidative metabolism and protection against reactive oxygen species …
of metalloproteins for oxidative metabolism and protection against reactive oxygen species …
Synthetic mononuclear nonheme iron–oxygen intermediates
W Nam - Accounts of chemical research, 2015 - ACS Publications
Conspectus Mononuclear nonheme iron–oxygen species, such as iron–superoxo,−
peroxo,− hydroperoxo, and− oxo, are key intermediates involved in dioxygen activation and …
peroxo,− hydroperoxo, and− oxo, are key intermediates involved in dioxygen activation and …
Atom tunneling in chemistry
Quantum mechanical tunneling of atoms is increasingly found to play an important role in
many chemical transformations. Experimentally, atom tunneling can be indirectly detected …
many chemical transformations. Experimentally, atom tunneling can be indirectly detected …
Oxidation of alkane and alkene moieties with biologically inspired nonheme iron catalysts and hydrogen peroxide: from free radicals to stereoselective transformations
The selective oxidation of hydrocarbons is a challenging reaction for synthetic chemists, but
common in nature. Iron oxygenases activate the O–O bond of dioxygen to perform oxidation …
common in nature. Iron oxygenases activate the O–O bond of dioxygen to perform oxidation …
Quantum mechanical tunneling is essential to understanding chemical reactivity
PR Schreiner - Trends in Chemistry, 2020 - cell.com
Quantum mechanical tunneling is a consequence of the wave nature of particles that implies
that a particle can penetrate a potential energy barrier even though there is insufficient …
that a particle can penetrate a potential energy barrier even though there is insufficient …
Controlling radical-type single-electron elementary steps in catalysis with redox-active ligands and substrates
Advances in (spectroscopic) characterization of the unusual electronic structures of open-
shell cobalt complexes bearing redox-active ligands, combined with detailed map** of …
shell cobalt complexes bearing redox-active ligands, combined with detailed map** of …
Mechanistic dichotomies in redox reactions of mononuclear metal–oxygen intermediates
There are mechanistic dichotomies with regard to the formation, electronic structures and
reaction mechanisms of metal–oxygen intermediates, since these metal–oxygen species …
reaction mechanisms of metal–oxygen intermediates, since these metal–oxygen species …
Beyond the classical thermodynamic contributions to hydrogen atom abstraction reactivity
Hydrogen atom abstraction (HAA) reactions are cornerstones of chemistry. Various (metallo)
enzymes performing the HAA catalysis evolved in nature and inspired the rational …
enzymes performing the HAA catalysis evolved in nature and inspired the rational …
Nonclassical single-state reactivity of an oxo-iron (IV) complex confined to triplet pathways
C–H bond activation mediated by oxo-iron (IV) species represents the key step of many
heme and nonheme O2-activating enzymes. Of crucial interest is the effect of spin state of …
heme and nonheme O2-activating enzymes. Of crucial interest is the effect of spin state of …