High-level ab initio calculations on the energetics of low-lying spin states of biologically relevant transition metal complexes: a first progress report.
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Spectroscopic identification of reactive porphyrin motionsQuantitative vibrational dynamics of iron in nitrosyl porphyrins.Spin coupling in Roussin's red and black saltsModeling heme proteins using atomistic simulations.Computational insights into the O2-evolving complex of photosystem II.A Redox-Induced Spin-State Cascade in a Mixed-Valent Fe3 (μ3 -O) Triangle.A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy.Singlet versus Triplet Reactivity in an Mn(V)-Oxo Species: Testing Theoretical Predictions Against Experimental Evidence.High-Valent Manganese-Oxo Valence Tautomers and the Influence of Lewis/Brönsted Acids on C-H Bond CleavageElectronic Structure of the [Cu3(μ-O)3]2+ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation.Ab initio wavefunctions in bioinorganic chemistry: More than a succès d'estime?Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory.Aqueous Fe2S2 cluster: structure, magnetic coupling, and hydration behaviour from Hubbard U density functional theory.Dinuclear Iron(II) Spin-Crossover Compounds: A Theoretical Study.Bioinspired versus Enzymatic Oxidation of Some Homologous Thionine Dyes in the Presence of Immobilized Metalloporphyrin Catalysts and Ligninolytic Enzymes.Spin-state energies of heme-related models from spin-flip TDDFT calculations.Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes.A comprehensive test set of epoxidation rate constants for iron(iv)-oxo porphyrin cation radical complexes.Spin in density-functional theoryMolecular structure of a gold β-octakis(trifluoromethyl)-meso-triarylcorrole: an 85° difference in saddling dihedral relative to copperA Redox-Induced Spin-State Cascade in a Mixed-Valent Fe3(μ3-O) TriangleTowards accurate estimates of the spin-state energetics of spin-crossover complexes within density functional theory: a comparative case study of cobalt(ii) complexes
P2860
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P2860
High-level ab initio calculations on the energetics of low-lying spin states of biologically relevant transition metal complexes: a first progress report.
description
2003 nî lūn-bûn
@nan
2003 թուականի Փետրուարին հրատարակուած գիտական յօդուած
@hyw
2003 թվականի փետրվարին հրատարակված գիտական հոդված
@hy
2003年の論文
@ja
2003年論文
@yue
2003年論文
@zh-hant
2003年論文
@zh-hk
2003年論文
@zh-mo
2003年論文
@zh-tw
2003年论文
@wuu
name
High-level ab initio calculati ...... exes: a first progress report.
@ast
High-level ab initio calculati ...... exes: a first progress report.
@en
type
label
High-level ab initio calculati ...... exes: a first progress report.
@ast
High-level ab initio calculati ...... exes: a first progress report.
@en
prefLabel
High-level ab initio calculati ...... exes: a first progress report.
@ast
High-level ab initio calculati ...... exes: a first progress report.
@en
P1476
High-level ab initio calculati ...... lexes: a first progress report
@en
P2093
Peter R Taylor
P304
P356
10.1016/S1367-5931(02)00023-6
P50
P577
2003-02-01T00:00:00Z