Publikationen von Frank Neese

Orio, M.; Pantazis, D. A.; Petrenko, T.; Neese, F.: Magnetic and Spectroscopic Properties of Mixed Valence Manganese(III,IV) Dimers: A Systematic Study Using Broken Symmetry Density Functional Theory. Inorganic Chemistry 48 (15), S. 7251 - 7260 (2009)

Riplinger, C.; Kao, J. P. Y.; Rosen, G. M.; Kathirvelu, V.; Eaton, G. R.; Eaton, S. S.; Kutateladze, A.; Neese, F.: Interaction of Radical Pairs Through-Bond and Through-Space: Scope and Limitations of the Point−Dipole Approximation in Electron Paramagnetic Resonance Spectroscopy. Journal of the American Chemical Society 131 (29), S. 10092 - 10106 (2009)

Cowley, R. E.; Bill, E.; Neese, F.; Brennessel, W. W.; Holland, P. L.: Iron(II) Complexes with Redox-Active Tetrazene (RNNNNR) Ligands. Inorganic Chemistry 48 (11), S. 4828 - 4836 (2009)

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 48 (11), S. 4743 - 4752 (2009)

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 113 (21), S. 6149 - 6157 (2009)

Neese, F.; Hansen, A.; Wennmohs, F.; Grimme, S.: Accurate Theoretical Chemistry with Coupled Pair Models. Accounts of Chemical Research 42 (5), S. 641 - 648 (2009)

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 15 (20), S. 5108 - 5123 (2009)

Neese, F.: Quantenchemie - Biokatalyse: Erforschung biokatalysierter Reaktionen, "Ins Auge" von Proteinen. labor&more 2009 (2), S. 12 (2009)

Schmitz, C. H.; Rang, C.; Bai, Y.; Kossev, I.; Ikonomov, J.; Su, Y.; Kotsis, K.; Soubatch, S.; Neucheva, O.; Tautz, F. S. et al.; 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 113 (15), S. 6014 - 6021 (2009)

Cirera, J.; Ruiz, E.; Alvarez, S.; Neese, F.; Kortus, J.: How to Build Molecules with Large Magnetic Anisotropy. Chemistry – A European Journal 15 (16), S. 4078 - 4087 (2009)

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 130 (11), 114108 (2009)

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. et al.; 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 15 (13), S. 3152 - 3167 (2009)

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 15 (11), S. 2594 - 2601 (2009)

Neese, F.: Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling. Coordination Chemistry Reviews 253 (5-6), S. 526 - 563 (2009)

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 356 (1-3), S. 98 - 109 (2009)

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 48 (3), S. 784 - 785 (2009)

Ye, S.; Neese, F.: Quantum chemical studies of C–H activation reactions by high-valent nonheme iron centers. Current Opinion in Chemical Biology 13 (1), S. 89 - 98 (2009)

Romain, S.; Duboc, C.; Neese, F.; Rivière, .; Hanton, L. R.; Blackman, A. G.; Philouze, C.; Leprêtre, .; 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 15 (4), S. 980 - 988 (2009)

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 11, 015001 (2009)

Neese, F.: Density Functional Theory and EPR Spectroscopy: A Guided Tour. EPR News Letter 18 (4), S. 10 - 14 (2009)