Publications of Frank Neese
All genres
Journal Article (602)
2006
Journal Article
312 (5782), pp. 1937 - 1941 (2006)
An Octahedral Coordination Complex of Iron(VI). Science
Journal Article
45 (9), pp. 3499 - 3509 (2006)
Molecular and Electronic Structures of Oxo-bis(benzene-1,2-dithiolato)chromate(V) Monoanions. A Combined Experimental and Density Functional Study. Inorganic Chemistry
Journal Article
128 (13), pp. 4422 - 4436 (2006)
Vibrational Markers for the Open-Shell Character of Transition Metal Bis-dithiolenes: An Infrared, Resonance Raman, and Quantum Chemical Study. Journal of the American Chemical Society
Journal Article
100 (4), pp. 716 - 726 (2006)
Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methods. Journal of Inorganic Biochemistry
Journal Article
45 (5), pp. 2027 - 2037 (2006)
Effect of N-Methylation of Macrocyclic Amine Ligands on the Spin State of Iron(III): A Tale of Two Fluoro Complexes. Inorganic Chemistry
Journal Article
54 (3), pp. 276 - 281 (2006)
Theoretische Chemie 2005. Nachrichten aus der Chemie
Journal Article
128 (6), pp. 2017 - 2029 (2006)
Electronic Structure of Binuclear Mixed Valence Copper Azacryptates Derived from Integrated Advanced EPR and DFT Calculations. Journal of the American Chemical Society
Journal Article
110 (6), pp. 2235 - 2245 (2006)
Calculation of Solvent Shifts on Electronic g-Tensors with the Conductor-Like Screening Model (COSMO) and Its Self-Consistent Generalization to Real Solvents (Direct COSMO-RS). The Journal of Physical Chemistry A
Journal Article
19 (2), pp. 77 - 86 (2006)
Spectroscopic and quantum chemical studies on the electronic structures of transition-metal complexes with coordinated radicals. Chemtracts
Journal Article
45 (2), pp. 196 - 199 (2006)
The Yandulov/Schrock Cycle and the Nitrogenase Reaction: Pathways of Nitrogen Fixation Studied by Density Functional Theory. Angewandte Chemie International Edition 2005
Journal Article
102 (51), pp. 18280 - 18285 (2005)
Modulation of the electronic structure and the Ni–Fe distance in heterobimetallic models for the active site in [NiFe]hydrogenase. Proceedings of the National Academy of Sciences of the United States of America
Journal Article
127 (47), pp. 16713 - 16722 (2005)
Pulsed EPR Investigations of Systems Modeling Molybdenum Enzymes: Hyperfine and Quadrupole Parameters of Oxo-17O in [Mo17O(SPh)4]-. Journal of the American Chemical Society
Journal Article
579 (21), pp. 4605 - 4609 (2005)
NosX function connects to nitrous oxide (N2O) reduction by affecting the CuZ center of NosZ and its activity in vivo. FEBS Letters
Journal Article
44 (33), pp. 5314 - 5317 (2005)
Phenoxyl Radicals Hydrogen‐Bonded to Imidazolium: Analogues of Tyrosyl D. of Photosystem II: High‐Field EPR and DFT Studies. Angewandte Chemie International Edition
Journal Article
44 (15), pp. 5345 - 5360 (2005)
Electronic Structure of Square Planar Bis(benzene-1,2-dithiolato)metal Complexes [M(L)2]z (z = 2−, 1−, 0; M = Ni, Pd, Pt, Cu, Au): An Experimental, Density Functional, and Correlated ab Initio Study. Inorganic Chemistry
Journal Article
280 (24), pp. 22560 - 22563 (2005)
A Vertebrate-type Ferredoxin Domain in the Na+-translocating NADH Dehydrogenase from Vibrio cholerae. The Journal of Biological Chemistry
Journal Article
44 (19), pp. 2908 - 2912 (2005)
The Geometric and Electronic Structure of [(cyclam‐acetato)Fe(N)]+: A Genuine Iron(V) Species with a Ground‐State Spin S=1/2. Angewandte Chemie International Edition
Journal Article
44 (10), pp. 3636 - 3656 (2005)
Square Planar vs Tetrahedral Coordination in Diamagnetic Complexes of Nickel(II) Containing Two Bidentate π-Radical Monoanions. Inorganic Chemistry
Journal Article
10 (5), pp. 231 - 238 (2005)
Dimanganese catalase—spectroscopic parameters from broken-symmetry density functional theory of the superoxidized MnIII/MnIV state. Journal of Biological Inorganic Chemistry
Journal Article
44 (8), pp. 2570 - 2572 (2005)
Spin Density Distribution in Five- and Six-Coordinate Iron(II)−Porphyrin NO Complexes Evidenced by Magnetic Circular Dichroism Spectroscopy. Inorganic Chemistry