Theoretical Study of the Interconversion of O2-Binding Dicopper Complexes

Theoretical Study of the Interconversion of O2-Binding Dicopper Complexes

Item
http://www.wikidata.org/entity/Q57713625
Bis(mu-oxo)dimetal "diamond" cores in copper and iron complexes relevant to biocatalysis.Donor-driven conformational flexibility in a real-life catalytic dicopper(ii) peroxo complex.Quantum chemical assessment of the binding energy of CuO+.Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory.A radical rebound mechanism for the methane oxidation reaction promoted by the dicopper center of a pMMO enzyme: a computational perspective.The Cu2O2 torture track for a real-life system: [Cu2(btmgp)2O2](2+) oxo and peroxo species in density functional calculations.Relativistic effects at the Cu2O2 core - a density functional theory study.Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group.New implementation of the configuration-based multi-reference second order perturbation theory.A new internally contracted multi-reference configuration interaction method.High-performance ab initio density matrix renormalization group method: applicability to large-scale multireference problems for metal compounds.Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters.A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions.The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems
P2860

Theoretical Study of the Interconversion of O2-Binding Dicopper Complexes

Item
http://www.wikidata.org/entity/Q57713625
description
im Januar 1999 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в січні 1999
@uk
name
Theoretical Study of the Interconversion of O2-Binding Dicopper Complexes
@en
Theoretical Study of the Interconversion of O2-Binding Dicopper Complexes
@nl
type
label
Theoretical Study of the Interconversion of O2-Binding Dicopper Complexes
@en
Theoretical Study of the Interconversion of O2-Binding Dicopper Complexes
@nl
prefLabel
Theoretical Study of the Interconversion of O2-Binding Dicopper Complexes
@en
Theoretical Study of the Interconversion of O2-Binding Dicopper Complexes
@nl
P1433
P1476
P2093
P304
P31
P356
P407
P433
P478
P577
P356
P1433
P1476
Theoretical Study of the Interconversion of O2-Binding Dicopper Complexes
@en
P2093
P304
P31
P356
P407
P433
P478
P577