Publikationen von Frank Neese

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.

Ye, S.; Tuttle, T.; Bill, E.; Simkhovich, L.; Gross, Z.; Thiel, W.; Neese, F. The Electronic Structure of Iron Corroles: A Combined Experimental and Quantum Chemical Study. Chemistry – A European Journal 2008, 14, 10839–10851.

Bühl, M.; Reimann, C.; Pantazis, D. A.; Bredow, T.; Neese, F. Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory. Journal of Chemical Theory and Computation 2008, 4, 1449–1459.

Berry, J. F.; DeBeer George, S.; Neese, F. Electronic structure and spectroscopy of “superoxidized” iron centers in model systems: theoretical and experimental trends. Physical Chemistry Chemical Physics 2008, 10, 4361–4374.

Zein, S.; Neese, F. Ab Initio and Coupled-Perturbed Density Functional Theory Estimation of Zero-Field Splittings in Mn^II Transition Metal Complexes. The Journal of Physical Chemistry A 2008, 112, 7976–7983.