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)

Panda, S. K.; Andersson, J. T.; Schrader, W.: Characterization of Supercomplex Crude Oil Mixtures: What Is Really in There? Angewandte Chemie International Edition 48 (10), S. 1788 - 1791 (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)

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 635 (2), S. 265 - 270 (2009)

Fürstner, A.: From Oblivion into the Limelight: Iron (Domino) Catalysis. Angewandte Chemie International Edition 48 (8), S. 1364 - 1367 (2009)

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 48 (8), S. 1463 - 1466 (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)

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 5 (3) (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)

Martin, H.-D.; Kock, S.; Scherrers, R.; Lutter, K.; Wagener, T.; Hundsdörfer, C.; Frixel, S.; Schaper, K.; Ernst, H.; Schrader, W. et al.; Görner, H.; Stahl, W.: 3,3 '-Dihydroxyisorenieratene, a Natural Carotenoid with Superior Antioxidant and Photoprotective Properties. Angewandte Chemie International Edition 48 (2), S. 400 - 403 (2009)

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 131, S. 4755 - 4763 (2009)

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 113, S. 9577 - 9588 (2009)

Baumes, L. A.; Collet, P.: Examination of genetic programming paradigm for high-throughput experimentation and heterogeneous catalysis. Computational Materials Science 45, S. 27 - 40 (2009)

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

Benitez, M. J.; Petracic, O.; Tüysüz, H.; Schüth, F.; Zabel, H.: Decoupling of magnetic core and shell contributions in antiferromagnetic Co₃O₄ nanostructures. EPL 88 (2), 27004 (2009)

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

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 471, S. 383 - 386 (2009)

Bogdanović, B.; Felderhoff, M.; Streukens, G.: Hydrogen storage in complex metal hydrides. Journal of the Serbian Chemical Society 74, S. 183 - 196 (2009)