Journal Article (33)
2009
Journal Article
Neese, F. Quantenchemie - Biokatalyse: Erforschung Biokatalysierter Reaktionen, "Ins Auge" von Proteinen. labor&more 2009, 2009, 12.
Journal Article
Neese, F.; ; ; ; A Comparative Study of a Triphenylene Tricarbonyl Chromium Complex and Its Uncoordinated Arene Ligand on the Ag(111) Surface: Influence of the Complexation on the Adsorption. The Journal of Physical Chemistry C 2009, 113, 6014–6021.
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Journal Article
Neese, F.; How to Build Molecules with Large Magnetic Anisotropy. Chemistry – A European Journal 2009, 15, 4078–4087.
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Journal Article
Neese, F.; Wennmohs, F.; Efficient and Accurate Local Approximations to Coupled-Electron Pair Approaches: An Attempt to Revive the Pair Natural Orbital Method. The Journal of Chemical Physics 2009, 130, 114108.
Journal Article
Piligkos, S.; ; Bill, E.; Neese, F.; ; ; ; ; ; ; EPR Spectroscopy of a Family of CrIII7MII (M = Cd, Zn, Mn, Ni) “Wheels”: Studies of Isostructural Compounds with Different Spin Ground States. Chemistry – A European Journal 2009, 15, 3152–3167.
Journal Article
Neese, F.; The Quest for Ring Opening of Oxaphosphirane Complexes: A Coupled‐Cluster and Density Functional Study of CH3PO Isomers and Their Cr(CO)5 Complexes. Chemistry – A European Journal 2009, 15, 2594–2601.
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Journal Article
Neese, F. Prediction of Molecular Properties and Molecular Spectroscopy with Density Functional Theory: From Fundamental Theory to Exchange-Coupling. Coordination Chemistry Reviews 2009, 253, 526–563.
Journal Article
Neese, F.; Wennmohs, F.; ; Becker, U. Efficient, Approximate and Parallel Hartree–Fock and Hybrid DFT Calculations. A ‘Chain-of-Spheres’ Algorithm for the Hartree–Fock Exchange. Chemical Physics 2009, 356, 98–109.
Journal Article
Römelt, M.; Ye, S.; Neese, F. Calibration of Modern Density Functional Theory Methods for the Prediction of 57Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals. Inorganic Chemistry 2009, 48, 784–785.
Journal Article
Neese, F.; ; ; ; ; ; ; An Unusual Stable Mononuclear MnIII Bis‐Terpyridine Complex Exhibiting Jahn–Teller Compression: Electrochemical Synthesis, Physical Characterisation and Theoretical Study. Chemistry – A European Journal 2009, 15, 980–988.
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Journal Article
Neese, F.; Optical Absorption and Emission Properties of Rubrene: Insight from a Combined Experimental and Theoretical Study. New Journal of Physics 2009, 11, 015001.
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Journal Article
Neese, F. Density Functional Theory and EPR Spectroscopy: A Guided Tour. EPR News Letter 2009, 18, 10–14.
Book Chapter (2)
2009
Book Chapter
Wennmohs, F.; Neese, F. Spectroscopic Properties of Protein‐Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches. In Encyclopedia of Inorganic Chemistry; John Wiley & Sons: Hoboken, 2009.
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Book Chapter
Neese, F. Spin-Hamiltonian Parameters from First Principle Calculations: Theory and Application; , , Eds.; , , Series Eds.; Biological Magnetic Resonance, Vol. 28: High Resolution EPR, Applications to Metalloenzymes and Metals in Medicine; Springer Science +Business Media: New York, 2009; Vol. 28, pp 175–229.