Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes
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Quantum mechanically derived AMBER-compatible heme parameters for various states of the cytochrome P450 catalytic cycle.Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes.The ground state and electronic structure of Gd@C82: a systematic theoretical investigation of first principle density functionals.A protocol to evaluate one electron redox potential for iron complexes.Comparison of electronic structures and light-induced excited spin state trapping between [Fe(2-picolylamine)(3)](2+) and its iron(III) analogue.Assessment of density functional theory for iron(II) molecules across the spin-crossover transition.Six-coordinate high-spin iron(ii) complexes with bidentate PN ligands based on 2-aminopyridine - new Fe(ii) spin crossover systems.Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations.Density functional theory of the CuA -like Cu2 S2 diamond core in Cu 2II(NGuaS)2 Cl2.Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory.Modulation of magnetic properties at room temperature: coordination-induced valence tautomerism in a cobalt dioxolene complex.Electronic structure investigation of the evanescent AtO(+) ion.Spin-State Energetics of Fe Complexes from an Optimally Tuned Range-Separated Hybrid Functional.The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2.Mn-salen@MIL101(Al): a heterogeneous, enantioselective catalyst synthesized using a 'bottle around the ship' approach.Experimental and theoretical studies on the magnetic properties of manganese(II) compounds with mixed isocyanate and carboxylate bridges.Towards understanding performance differences between approximate density functionals for spin states of iron complexes.A new internally contracted multi-reference configuration interaction method.Six-coordinate Group 13 complexes: the role of d orbitals and electron-rich multi-center bonding.Towards quantifying the role of exact exchange in predictions of transition metal complex properties.Influence of the dipolar interactions on the relative stability in spin crossover systems.Prediction of the reduction potential of tris(2,2'-bipyridinyl)iron(III/II) derivatives.A comprehensive test set of epoxidation rate constants for iron(iv)-oxo porphyrin cation radical complexes.Application of Density Functional and Density Functional Based Ligand Field Theory to Spin StatesA density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metalsA multi-scale approach to spin crossover in Fe(ii) compoundsSubtle effects control the polymerisation mechanism in α-diimine iron catalystsAccurate Description of Spin States and its Implications for CatalysisA new all-round density functional based on spin states and S[sub N]2 barriersChemical bonding and aromaticity in metalloporphyrins,Performance of the OPBE exchange-correlation functionalDensity functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFTPerformance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic moleculesAtomic structure of the copper bromide complex based on benzoin 1′-phthalazinylhydrazone: DFT and X-ray absorption spectroscopy analysisPerformance of density functional theory for describing hetero-metallic active-site motifs for methane-to-methanol conversion in metal-exchanged zeolitesDFT study of the mechanism for methane hydroxylation by soluble methane monooxygenase (sMMO): effects of oxidation state, spin state, and coordination numberTowards accurate estimates of the spin-state energetics of spin-crossover complexes within density functional theory: a comparative case study of cobalt(ii) complexesTitanium as a Potential Addition for High-Capacity Hydrogen Storage MediumMechanistic Investigation on Oxygen Transfer with the Manganese-Salen Complex
P2860
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P2860
Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes
description
im Juni 2004 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в червні 2004
@uk
name
Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes
@en
Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes
@nl
type
label
Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes
@en
Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes
@nl
prefLabel
Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes
@en
Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes
@nl
P2093
P356
P1476
Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes
@en
P2093
Andreas W. Ehlers
André R. Groenhof
Koop Lammertsma
P304
P356
10.1021/JP049043I
P407
P50
P577
2004-06-01T00:00:00Z