about
Density functional theory is straying from the path toward the exact functional.FeP(Im)-AB Bonding Energies Evaluated with A Large Number of Density Functionals (P = porphine, Im = imidazole, AB = CO, NO, and O(2)).Laser Ablation Synthesis of Gold Selenides by using a Mass Spectrometer as a Synthesizer: Laser Desorption Ionization Time-of-Flight Mass Spectrometry.Inter- and intramolecular dispersion interactions.Ligand field density functional theory calculation of the 4f2→ 4f15d1 transitions in the quantum cutter Cs2KYF6:Pr3+.Six-coordinate high-spin iron(ii) complexes with bidentate PN ligands based on 2-aminopyridine - new Fe(ii) spin crossover systems.Insight on the interaction of polychlorobiphenyl with nucleic acid-base.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.Simulation studies of the Cl- + CH3I SN2 nucleophilic substitution reaction: comparison with ion imaging experiments.Relativistic Effect on 1 J(M,C) in Me4 M, Me3 M- , Ph4 M, and Ph3 M- (M=Pb, Sn, Ge, Si, and/or C): Role of s-Type Lone Pair Orbitals in the Distinct Effect for the Anionic Species.Energy decomposition analysis in an adiabatic picture.DFT analysis of the electronic structure of Fe(IV) species active in nitrene transfer catalysis: influence of the coordination sphere.Protonation of a biologically relevant Cu(II) μ-thiolate complex: ligand dissociation or formation of a protonated Cu(I) disulfide species?Modulation of magnetic properties at room temperature: coordination-induced valence tautomerism in a cobalt dioxolene complex.Effect of Second-Order Spin-Orbit Coupling on the Interaction between Spin States in Spin-Crossover Systems.Dinuclear Iron(II) Spin-Crossover Compounds: A Theoretical Study.Mechanistic Insight into the Oxidation of Organic Phenylselenides by H2 O2.Structure and energetics of small iron clusters.Introducing a closed system approach for the investigation of chemical steps involving proton and electron transfer; as illustrated by a copper-based water oxidation catalyst.Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines.Rotating Iron and Titanium Sandwich Complexes.Experimental and theoretical studies on the magnetic properties of manganese(II) compounds with mixed isocyanate and carboxylate bridges.Accurate calculation of (31)P NMR chemical shifts in polyoxometalates.Complexes of Ni(ii) and Cu(ii) with small peptides: deciding whether to deprotonate.A new internally contracted multi-reference configuration interaction method.Density functional study of double ionization energies.Density functional estimations of Heisenberg exchange constants in oligonuclear magnetic compounds: Assessment of density functional theory versus ab initio.Structure of cobalt protoporphyrin chloride and its dimer, observation and DFT modeling.Ab initio molecular dynamics study of water oxidation reaction pathways in mono-Ru catalysts.Mechanistic investigation of trimethylamine-N-oxide reduction catalysed by biomimetic molybdenum enzyme models.Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes.Do QTAIM metrics correlate with the strength of heavy element-ligand bonds?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?A multi-scale approach to spin crossover in Fe(ii) compoundsAccurate 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,
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P2860
description
im Dezember 2004 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в грудні 2004
@uk
name
Performance of the OPBE exchange-correlation functional
@en
Performance of the OPBE exchange-correlation functional
@nl
type
label
Performance of the OPBE exchange-correlation functional
@en
Performance of the OPBE exchange-correlation functional
@nl
prefLabel
Performance of the OPBE exchange-correlation functional
@en
Performance of the OPBE exchange-correlation functional
@nl
P2860
P1433
P1476
Performance of the OPBE exchange-correlation functional
@en
P2093
Andreas W. Ehlers
Koop Lammertsma
P2860
P304
P356
10.1080/0026897042000275017
P50
P577
2004-12-10T00:00:00Z