Frank Neese
www.cec.mpg.de
0000-0003-4691-0547
446 papers found
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Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)-Oxo Complexes
Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method
Experimental and Theoretical EPR Study of Jahn-Teller Active [HIPTN3N]MoL Complexes (L = N2, CO, NH3)
Probing Valence Orbital Composition with Iron Kβ X-ray Emission Spectroscopy
Reversible Apical Coordination of Imidazole between the Ni(III) and Ni(II) Oxidation States of a Dithiolate Complex: A Process Related to the Ni Superoxide Dismutase
Multireference Ab Initio Calculations ofgtensors for Trinuclear Copper Clusters in Multicopper Oxidases
Tetrahedral and Square Planar Ni[(SPR2)2N]2complexes, R = Ph &iPr Revisited: Experimental and Theoretical Analysis of Interconversion Pathways, Structural Preferences, and Spin Delocalization
X-Ray Structures of Copper(II) and Nickel(II) Radical Salen Complexes: The Preference of Galactose Oxidase for Copper(II)
The Unusual Electronic Structure of Dinitrosyl Iron Complexes
Calibration of Scalar Relativistic Density Functional Theory for the Calculation of Sulfur K-Edge X-ray Absorption Spectra
Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory
Unsymmetrical one-electron oxidized Ni(ii)–bis(salicylidene) complexes: a protonation-induced shift of the oxidation site
Massbauer spectroscopy and quantum chemistry
3,4,5,6-Tetrafluorophenylnitren-2-yl : a ground-state quartet triradical
Theoretical magnetochemistry of dinuclear manganese complexes: broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetism
Dealing with Complexity in Open-Shell Transition Metal Chemistry from a Theoretical Perspective: Reaction Pathways, Bonding, Spectroscopy, And Magnetic Properties
Magnetic circular dichroism spectroscopy on the Cr8 antiferromagnetic ring
Spectroscopic and computational studies of a mononuclear copper superoxo complex: A model of the non-coupled binuclear copper enzyme intermediate
The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters
Activation of a water molecule using a mononuclear Mn complex: from Mn-aquo, to Mn-hydroxo, to Mn-oxyl via charge compensation
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