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.

Sundararajan, M.; Riplinger, C.; Orio, M.; 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.

Neese, F. Spin-Hamiltonian Parameters from First Principle Calculations: Theory and Application; Hanson, G., Berliner, L., Hrsg.; Hanson, G., Berliner, L., Hrsg.; Biological Magnetic Resonance, Vol. 28: High Resolution EPR, Applications to Metalloenzymes and Metals in Medicine; Springer Science +Business Media: New York, 2009; Bd. 28, S 175–229.