Publications of Frank Neese

Klein, E. L.; Astashkin, A. V.; Ganyushin, D.; Riplinger, C.; Johnson-Winters, K.; Neese, F.; Enemark, J. H. Direct Detection and Characterization of Chloride in the Active Site of the Low-PH Form of Sulfite Oxidase Using Electron Spin Echo Envelope Modulation Spectroscopy, Isotopic Labeling, and Density Functional Theory Calculations. Inorganic Chemistry 2009, 48, 4743–4752.

Vancoillie, S.; Rulíšek, L.; Neese, F.; Pierloot, K. Theoretical Description of the Structure and Magnetic Properties of Nitroxide−Cu(II)−Nitroxide Spin Triads by Means of Multiconfigurational Ab Initio Calculations. The Journal of Physical Chemistry A 2009, 113, 6149–6157.

Neese, F.; Hansen, A.; Wennmohs, F.; Grimme, S. Accurate Theoretical Chemistry with Coupled Pair Models. Accounts of Chemical Research 2009, 42, 641–648.

Pantazis, D. A.; Orio, M.; Petrenko, T.; Zein, S.; Bill, E.; Lubitz, W.; Messinger, J.; Neese, F. A New Quantum Chemical Approach to the Magnetic Properties of Oligonuclear Transition‐Metal Complexes: Application to a Model for the Tetranuclear Manganese Cluster of Photosystem II. Chemistry – A European Journal 2009, 15, 5108–5123.

Neese, F. Quantenchemie - Biokatalyse: Erforschung Biokatalysierter Reaktionen, "Ins Auge" von Proteinen. labor&more 2009, 2009, 12.

Schmitz, C. H.; Rang, C.; Bai, Y.; Kossev, I.; Ikonomov, J.; Su, Y.; Kotsis, K.; Soubatch, S.; Neucheva, O.; Tautz, F. S.; Neese, F.; Steinrück, H.-P.; Gottfried, J. M.; Dötz, K. H.; Sokolowski, M. 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.

Cirera, J.; Ruiz, E.; Alvarez, S.; Neese, F.; Kortus, J. How to Build Molecules with Large Magnetic Anisotropy. Chemistry – A European Journal 2009, 15, 4078–4087.

Neese, F.; Wennmohs, F.; Hansen, A. 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.

Piligkos, S.; Weihe, H.; Bill, E.; Neese, F.; El Mkami, H.; Smith, G. M.; Collison, D.; Rajaraman, G.; Timco, G. A.; Winpenny, R. E. P.; McInnes, E. J. L. EPR Spectroscopy of a Family of Cr^III₇M^II (M = Cd, Zn, Mn, Ni) “Wheels”: Studies of Isostructural Compounds with Different Spin Ground States. Chemistry – A European Journal 2009, 15, 3152–3167.

Krahe, O.; Neese, F.; Streubel, R. 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.

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.

Neese, F.; Wennmohs, F.; Hansen, A.; 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.

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.

Ye, S.; Neese, F. Quantum Chemical Studies of C–H Activation Reactions by High-Valent Nonheme Iron Centers. Current Opinion in Chemical Biology 2009, 13, 89–98.

Romain, S.; Duboc, C.; Neese, F.; Rivière, E.; Hanton, L. R.; Blackman, A. G.; Philouze, C.; Leprêtre, J. C.; Deronzier, A.; Collomb, M.-N. An Unusual Stable Mononuclear Mn^III Bis‐Terpyridine Complex Exhibiting Jahn–Teller Compression: Electrochemical Synthesis, Physical Characterisation and Theoretical Study. Chemistry – A European Journal 2009, 15, 980–988.

Petrenko, T.; Krylova, O.; Neese, F.; Sokolowski, M. Optical Absorption and Emission Properties of Rubrene: Insight from a Combined Experimental and Theoretical Study. New Journal of Physics 2009, 11, 015001.

Neese, F. Density Functional Theory and EPR Spectroscopy: A Guided Tour. EPR News Letter 2009, 18, 10–14.

Altun, A.; Kumar, D.; Neese, F.; Thiel, W. Multireference Ab Initio Quantum Mechanics/Molecular Mechanics Study on Intermediates in the Catalytic Cycle of Cytochrome P450_Cam. The Journal of Physical Chemistry A 2008, 112, 12904–12910.

DeBeer George, S.; Petrenko, T.; Neese, F. Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory. The Journal of Physical Chemistry A 2008, 112, 12936–12943.

Guihéry, N.; Robert, V.; Neese, F. Ab Initio Study of Intriguing Coordination Complexes: A Metal Field Theory Picture. The Journal of Physical Chemistry A 2008, 112, 12975–12979.