Ruiz-Blanco, Y. B.; Agüero-Chapin, .; García-Hernández, E.; Álvarez, O.; Antunes, A.; Green, J.: Exploring general-purpose protein features for distinguishing enzymes and non-enzymes within the twilight zone. BMC Bioinformatics 18, 349 (2017)

Gu, L.; Zheng, Y.; Haldón, E.; Goddard, R.; Bill, E.; Thiel, W.; Alcarazo, M.: α-Radical Phosphines: Synthesis, Structure, and Reactivity. Angewandte Chemie International Edition 56 (30), pp. 8790 - 8794 (2017)

Damm, T.; Pattathil, S.; Günl, M.; Jablonowski, N. D.; O'Neill, M.; Grün, K. S.; Grande, P. M.; Leitner, W.; Schurr, U.; Usadel, B. et al.; Klose, H.: Insights into cell wall structure of Sida hermaphrodita and its influence on recalcitrance. Carbohydrate Polymers 168, pp. 94 - 102 (2017)

Dral, P. O.; Clark, T.: On the feasibility of reactions through the fullerene wall: a theoretical study of NH_x@C₆₀. Physical Chemistry Chemical Physics 19 (26), pp. 17199 - 17209 (2017)

Sabenya, G.; Lázaro, L.; Gamba, I.; Martin-Diaconescu, V.; Andris, E.; Weyhermüller, T.; Neese, F.; Roithova, J.; Bill, E.; Lloret-Fillol, J. et al.; Costas, M.: Generation, Spectroscopic, and Chemical Characterization of an Octahedral Iron(V)-Nitrido Species with a Neutral Ligand Platform. Journal of the American Chemical Society 139 (27), pp. 9168 - 9177 (2017)

Bistoni, G.; Riplinger, C.; Minenkov, Y.; Cavallo, L.; Auer, A. A.; Neese, F.: Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach. Journal of Chemical Theory and Computation 13 (7), pp. 3220 - 3227 (2017)

Kalinowski, J.; Wennmohs, F.; Neese, F.: Arbitrary Angular Momentum Electron Repulsion Integrals with Graphical Processing Units: Application to the Resolution of Identity Hartree–Fock Method. Journal of Chemical Theory and Computation 13 (7), pp. 1360 - 1370 (2017)

Matsidik, R.; Luzio, A.; Askin, Ö.; Fazzi, D.; Sepe, A.; Steiner, U.; Komber, H.; Caironi, M.; Sommer, M.: Highly Planarized Naphthalene Diimide–Bifuran Copolymers with Unexpected Charge Transport Performance. Chemistry of Materials 28 (13), pp. 5473 - 5483 (2017)

Sparta, M.; Retegan, M.; Pinski, P.; Riplinger, C.; Becker, U.; Neese, F.: Multilevel Approaches within the Local Pair Natural Orbital Framework. Journal of Chemical Theory and Computation 13 (7), pp. 3198 - 3207 (2017)

Francis, C.; Fazzi, D.; Paulus, F.; Beck, S.; Hillebrandt, S.; Pucci, A.; Zaumseil, J.: Raman spectroscopy and microscopy of electrochemically and chemically doped high-mobility semiconducting polymers. Journal of Materials Chemistry C 5 (25), pp. 6176 - 6184 (2017)

Ganguly, A.; Luong, T. Q.; Brylski, O.; Dirkmann, M.; Möller, D.; Ebbinghaus, S.; Schulz, F.; Winter, R.; Sanchez-Garcia, E.; Thiel, W.: Elucidation of the Catalytic Mechanism of a Miniature Zinc Finger Hydrolase. The Journal of Physical Chemistry B 121 (26), pp. 6390 - 6398 (2017)

Kupper, C.; Mondal, B.; Serrano-Plana, J.; Klawitter, I.; Neese, F.; Costas, M.; Ye, S.; Meyer, F.: Nonclassical Single-State Reactivity of an Oxo-Iron(IV) Complex Confined to Triplet Pathways. Journal of the American Chemical Society 139 (26), pp. 8939 - 8949 (2017)

Wombacher, T.; Goddard, R.; Lehmann, C. W.; Schneider, J. J.: Organometallic rubidium and cesium compounds of the 5,6;11,12-di-o-phenylene-tetracene dianion. Chemical Communications 53 (52), pp. 7030 - 7033 (2017)

Maciejewski, J.; Sobczuk, A.; Claveau, A.; Nicolai, A.; Petraglia, R.; Cervini, L.; Baudat, E.; Miéville, P.; Fazzi, D.; Corminboeuf, C. et al.; Sforazzini, G.: Photochromic Torsional Switch (PTS): a light-driven actuator for the dynamic tuning of π-conjugation extension. Chemical Science 8, pp. 361 - 365 (2017)

Deng, X.; Öztürk, S.; Weidenthaler, C.; Tüysüz, H.: Iron-Induced Activation of Ordered Mesoporous Nickel Cobalt Oxide Electrocatalyst for the Oxygen Evolution Reaction. ACS Applied Materials and Interfaces 9 (25), pp. 21225 - 21233 (2017)

Dral, P. O.; Owens, A.; Yurchenko, S. N.; Thiel, W.: Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels. The Journal of Chemical Physics 146 (24), 244108 (2017)

Chakraborty, U.; Demeshko, S.; Meyer, F.; Rebreyend, C.; de Bruin, B.; Atanasov, M.; Neese, F.; Mühldorf, B.; Wolf, R.: Electronic Structure and Magnetic Anisotropy of an Unsaturated Cyclopentadienyl Iron(I) Complex with 15 Valence Electrons. Angewandte Chemie International Edition 56 (27), pp. 7995 - 7999 (2017)

Menezes Correia, J. T.; List, B.; Coelho , F.: Catalytic Asymmetric Conjugate Addition of Indolizines to α,β-Unsaturated Ketones. Angewandte Chemie International Edition 56 (27), pp. 7967 - 7970 (2017)

Calvaruso, G.; Clough, M. T.; Rinaldi, R.: Biphasic extraction of mechanocatalytically-depolymerized lignin from water-soluble wood and its catalytic downstream processing. Green Chemistry 19 (12), pp. 2803 - 2811 (2017)

Preindl, J.; Schulthoff, S.; Wirtz, C.; Lingnau, J.; Fürstner, A.: Polyunsaturated C-Glycosidic 4-Hydroxy-2-pyrone Derivatives: Total Synthesis Shows that Putative Orevactaene Is Likely Identical with Epipyrone A. Angewandte Chemie International Edition 56 (26), pp. 7525 - 7530 (2017)