A new all-round density functional based on spin states and S[sub N]2 barriers
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Reactivity of an Fe(IV)-Oxo Complex with Protons and OxidantsIron porphyrins with different imidazole ligands. A theoretical comparative study.FeP(Im)-AB Bonding Energies Evaluated with A Large Number of Density Functionals (P = porphine, Im = imidazole, AB = CO, NO, and O(2)).Electron Transport in a Dioxygenase-Ferredoxin Complex: Long Range Charge Coupling between the Rieske and Non-Heme Iron CenterAn anion-modulated three-way supramolecular switch that selectively binds dihydrogen phosphate, H2PO4-.Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.Quantum Chemical Spin Densities for Radical Cations of Photosynthetic Pigment Models.Dötz benzannulation reactions: heteroatom and substituent effects in chromium Fischer carbene complexes.A change in the oxidation state of iron: scandium is not innocent.Inter- and intramolecular dispersion interactions.A faux hawk fullerene with PCBM-like properties.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.Assessment of density functional methods for reaction energetics: iridium-catalyzed water oxidation as case study.A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions.A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion.The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2.Spin-dependent gradient correction for more accurate atomization energies of molecules.Density functional study on UV/VIS spectra of copper-protein active sites: the effect of mutations.Accurate calculation of (31)P NMR chemical shifts in polyoxometalates.Complexes of Ni(ii) and Cu(ii) with small peptides: deciding whether to deprotonate.Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua 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 metalsBenchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H−+CH4 →CH4+H−Nuclear magnetic resonance shieldings of water clusters: is it possible to reach the complete basis set limit by extrapolation?Spin states of (bio)inorganic systems: Successes and pitfallsChemical bonding in supermolecular flowersProduct formation in the Prato reaction on Sc3N@D5h-C80: preference for [5,6]-bonds, and not pyracylenic bondsA multi-scale approach to spin crossover in Fe(ii) compoundsAtomic radii in molecules for use in a polarizable force fieldSubtle effects control the polymerisation mechanism in α-diimine iron catalystsSpin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model
P2860
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P2860
A new all-round density functional based on spin states and S[sub N]2 barriers
description
im Januar 2009 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована у 2009
@uk
name
A new all-round density functional based on spin states and S[sub N]2 barriers
@en
A new all-round density functional based on spin states and S[sub N]2 barriers
@nl
type
label
A new all-round density functional based on spin states and S[sub N]2 barriers
@en
A new all-round density functional based on spin states and S[sub N]2 barriers
@nl
prefLabel
A new all-round density functional based on spin states and S[sub N]2 barriers
@en
A new all-round density functional based on spin states and S[sub N]2 barriers
@nl
P2860
P50
P356
P1476
A new all-round density functional based on spin states and S[sub N]2 barriers
@en
P2860
P304
P356
10.1063/1.3213193
P407
P577
2009-01-01T00:00:00Z