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.

Panda, S. K.; Andersson, J. T.; Schrader, W. Characterization of Supercomplex Crude Oil Mixtures: What Is Really in There? Angewandte Chemie International Edition 2009, 48, 1788–1791.

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.

Pawelke, R. H.; Felderhoff, M.; Weidenthaler, C.; Bogdanović, B.; Schüth, F. Mechanochemical Synthesis of Ternary Potassium Transition Metal Chlorides. Zeitschrift für anorganische und allgemeine Chemie 2009, 635, 265–270.

Fürstner, A. From Oblivion into the Limelight: Iron (Domino) Catalysis. Angewandte Chemie International Edition 2009, 48, 1364–1367.

Schrader, W.; Handayani, P. P.; Zhou, J.; List, B. Characterization of Key Intermediates in a Complex Organocatalytic Cascade Reaction Using Mass Spectrometry. Angewandte Chemie International Edition 2009, 48, 1463–1466.

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.

Manzano, R.; Ozores, L.; Job, A.; Rodefeld, L.; List, B. Catalytic Synthesis of (E)-α,β-Unsaturated Esters from Aldehydes and 1,1-Diethoxyethylene. Beilstein Journal of Organic Chemistry 2009, 5.

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.

Martin, H.-D.; Kock, S.; Scherrers, R.; Lutter, K.; Wagener, T.; Hundsdörfer, C.; Frixel, S.; Schaper, K.; Ernst, H.; Schrader, W.; Görner, H.; Stahl, W. 3,3 '-Dihydroxyisorenieratene, a Natural Carotenoid with Superior Antioxidant and Photoprotective Properties. Angewandte Chemie International Edition 2009, 48, 400–403.

Altarsha, M.; Benighaus, T.; Kumar, D.; Thiel, W. How is the Reactivity of Cytochrome P450cam Affected by Thr252X Mutation? A QM/MM Study for X = Serine, Valine, Alanine, Glycine. Journal of the American Chemical Society 2009, 131, 4755–4763.

Altarsha, M.; Wang, D.; Benighaus, T.; Kumar, D.; Thiel, W. QM/MM Study of the Second Proton Transfer in the Catalytic Cycle of the D251N Mutant of Cytochrome P450cam. Journal of Physical Chemistry B 2009, 113, 9577–9588.

Baumes, L. A.; Collet, P. Examination of Genetic Programming Paradigm for High-Throughput Experimentation and Heterogeneous Catalysis. Computational Materials Science 2009, 45, 27–40.

Benighaus, T.; Thiel, W. A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular Systems. Journal of Chemical Theory and Computation 2009, 5, 3114–3128.

Benitez, M. J.; Petracic, O.; Tüysüz, H.; Schüth, F.; Zabel, H. Decoupling of Magnetic Core and Shell Contributions in Antiferromagnetic Co₃O₄ Nanostructures. EPL 2009, 88, 27004.

Bettinger, H. F.; Kar, T.; Sánchez-García, E. Borazine and Benzene Homo- and Heterodimers. Journal of Physical Chemistry A 2009, 113, 3353–3359.

Bogdanović, B.; Felderhoff, M.; Pommerin, A.; Schüth, F.; Spielkamp, N.; Stark, A. Cycling Properties of Sc- and Ce-Doped NaAlH₄ Hydrogen Storage Materials Prepared by the One-Step Direct Synthesis Method. Journal of Alloys and Compounds 2009, 471, 383–386.

Bogdanović, B.; Felderhoff, M.; Streukens, G. Hydrogen Storage in Complex Metal Hydrides. Journal of the Serbian Chemical Society 2009, 74, 183–196.