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On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework.The open-cubane oxo-oxyl coupling mechanism dominates photosynthetic oxygen evolution: a comprehensive DFT investigation on O-O bond formation in the S4 state.Quantum-chemical insights into mixed-valence systems: within and beyond the Robin-Day scheme.Electron transport through a spin crossover junction. Perspectives from a wavefunction-based approach.Quantum Chemical Spin Densities for Radical Cations of Photosynthetic Pigment Models.Gold-superheavy-element interaction in diatomics and cluster adducts: A combined four-component Dirac-Kohn-Sham/charge-displacement study.Local spin analysis and chemical bonding.Spectroelectrochemical identification of charge-transfer excited states in transition metal-based polypyridyl complexes.Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory.Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation.Optimized unrestricted Kohn-Sham potentials from ab initio spin densities.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.Binding of Reactive Oxygen Species at Fe-S Cubane Clusters.Intramolecular CH Activation and Metallacycle Aromaticity in the Photochemistry of [FeFe]-Hydrogenase Model Compounds in Low-Temperature Frozen Matrices.Analysis of differences in oxygen sensitivity of Fe-S clusters.Spin-State Energetics of Fe Complexes from an Optimally Tuned Range-Separated Hybrid Functional.Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory.Toward an automated analysis of exchange pathways in spin-coupled systems.Transport gap renormalization at a metal-molecule interface using DFT-NEGF and spin unrestricted calculations.Ab initio non-relativistic spin dynamics.Geometries of low spin states of multi-centre transition metal complexes through extended broken symmetry variational Monte Carlo.Interactive chemical reactivity exploration.Synthesis and Characterization of a Uranium(II) Monoarene Complex Supported byδ BackbondingSinglet–triplet competition in the low-lying energy states of C4O4−n S n (n = 1–3) moleculesMeasuring multi-configurational character by orbital entanglementSelection of active spaces for multiconfigurational wavefunctionsDensity matrix renormalization group with efficient dynamical electron correlation through range separationSystematic dependence of transition-metal coordination energies on density-functional parametrizationsStructure-Property Relationships of Fe4S4ClustersSubsystem density-functional theory
P2860
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P2860
description
im August 2012 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в серпні 2012
@uk
name
Spin in density-functional theory
@en
Spin in density-functional theory
@nl
type
label
Spin in density-functional theory
@en
Spin in density-functional theory
@nl
prefLabel
Spin in density-functional theory
@en
Spin in density-functional theory
@nl
P2860
P356
P1476
Spin in density-functional theory
@en
P2860
P304
P356
10.1002/QUA.24309
P577
2012-08-22T00:00:00Z