Copper–oxygen complexes revisited: structures, spectroscopy, and reactivity
CE Elwell, NL Gagnon, BD Neisen, D Dhar… - Chemical …, 2017 - ACS Publications
A longstanding research goal has been to understand the nature and role of copper–oxygen
intermediates within copper-containing enzymes and abiological catalysts. Synthetic …
intermediates within copper-containing enzymes and abiological catalysts. Synthetic …
[HTML][HTML] Fungal cellulases
Lignocellulosic biomass has enormous potential to contribute to worldwide energy,
chemical, and material demands in a renewable, sustainable manner. In the United States …
chemical, and material demands in a renewable, sustainable manner. In the United States …
Density functional theory for transition metals and transition metal chemistry
CJ Cramer, DG Truhlar - Physical Chemistry Chemical Physics, 2009 - pubs.rsc.org
We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems
A multireference second-order perturbation theory using a restricted active space self-
consistent field wave function as reference (RASPT2/RASSCF) is described. This model is …
consistent field wave function as reference (RASPT2/RASSCF) is described. This model is …
A new internally contracted multi-reference configuration interaction method
KR Shamasundar, G Knizia, HJ Werner - The Journal of chemical …, 2011 - pubs.aip.org
We present a new internally contracted multi-reference configuration interaction (MRCI)
method which, at the same time, efficiently handles large active orbital spaces, long …
method which, at the same time, efficiently handles large active orbital spaces, long …
Quantum mechanical calculations suggest that lytic polysaccharide monooxygenases use a copper-oxyl, oxygen-rebound mechanism
Lytic polysaccharide monooxygenases (LPMOs) exhibit a mononuclear copper-containing
active site and use dioxygen and a reducing agent to oxidatively cleave glycosidic linkages …
active site and use dioxygen and a reducing agent to oxidatively cleave glycosidic linkages …
The Ru− Hbpp water oxidation catalyst
F Bozoglian, S Romain, MZ Ertem… - Journal of the …, 2009 - ACS Publications
A thorough characterization of the Ru− Hbpp (in, in-{[RuII (trpy)(H2O)] 2 (μ-bpp)} 3+(trpy is 2,
2′: 6′, 2′′-terpyridine, bpp is bis (2-pyridyl)-3, 5-pyrazolate)) water oxidation catalyst …
2′: 6′, 2′′-terpyridine, bpp is bis (2-pyridyl)-3, 5-pyrazolate)) water oxidation catalyst …
Re-evaluating the Cu K pre-edge XAS transition in complexes with covalent metal–ligand interactions
NC Tomson, KD Williams, X Dai, S Sproules… - Chemical …, 2015 - pubs.rsc.org
Three [Me2NN] Cu (η2-L2) complexes (Me2NN= HC [C (Me) NAr] 2; L2= PhNO (2),(3),
PhCHCH2 (4); Ar= 2, 6-Me2-C6H3; ArF= 3, 5-(CF3) 2-C6H3) have been studied by Cu K …
PhCHCH2 (4); Ar= 2, 6-Me2-C6H3; ArF= 3, 5-(CF3) 2-C6H3) have been studied by Cu K …
Quantum chemical characterization of the mechanism of an iron-based water oxidation catalyst
Theoretical models are used to demonstrate a catalytic cycle for the generation of O2 from
an iron (III)-centered tetraamido macrocycle in water that is consistent with experimentally …
an iron (III)-centered tetraamido macrocycle in water that is consistent with experimentally …
Left‐eigenstate completely renormalized equation‐of‐motion coupled‐cluster methods: Review of key concepts, extension to excited states of open‐shell systems …
P Piecuch, JR Gour, M Włoch - International Journal of …, 2009 - Wiley Online Library
The recently proposed left-eigenstate completely renormalized (CR) coupled-cluster (CC)
method with singles, doubles, and noniterative triples, termed CR-CC (2, 3)[Piecuch and …
method with singles, doubles, and noniterative triples, termed CR-CC (2, 3)[Piecuch and …