Krupička, M.; Sivalingam, K.; Huntington, L.; Auer, A. A.; Neese, F. A toolchain for the automatic generation of computer codes for correlated wavefunction calculations. Journal of Computational Chemistry 2017, 38, 1853–1868.

Chang, X.-P.; Gao, Y.-J.; Fang, W.-H.; Cui, G.; Thiel, W. Quantum Mechanics/Molecular Mechanics Study on the Photoreactions of Dark- and Light-Adapted States of a Blue-Light YtvA LOV Photoreceptor. Angewandte Chemie International Edition 2017, 56, 9341–9345.

He, L.; Shao, H.; Felderhoff, M.; Li, H.-W.; Li, X.; Zhu, Q.; Zhang, D.; Wu, D.; Fu, Y.; Deng, Y.; Lu, Z. Facile synthesis of anhydrous Li₂B₁₂H₁₂ with high purity by solvent-free method. Inorganica Chimica Acta 2017, 464, 147–151.

Singh, S. K.; Eng, J.; Atanasov, M.; Neese, F. Covalency and chemical bonding in transition metal complexes: An ab initio based ligand field perspective. Coordination Chemistry Reviews 2017, 344, 2–25.

Wang, Y.; Widmann, D.; Lehnert, F.; Gu, D.; Schüth, F.; Behm, R. J. Avoiding Self-Poisoning: A Key Feature for the High Activity of Au/Mg(OH)₂ Catalysts in Continuous Low-Temperature CO Oxidation. Angewandte Chemie International Edition 2017, 56, 9597–9602.

Losch, P.; Hoff, T. C.; Kolb, J. F.; Bernardon, C.; Tessonnier, J.-P.; Louis, B. Mesoporous ZSM-5 Zeolites in Acid Catalysis: Top-Down vs. Bottom-Up Approach. Catalysts 2017, 7, 225.

Calvaruso, G.; Burak, J. A.; Clough, M. T.; Kennema, M.; Meemken, F.; Rinaldi, R. On the Reactivity of Dihydro‐p‐coumaryl Alcohol towards Reductive Processes Catalyzed by Raney Nickel. ChemCatChem 2017, 9, 2627–2632.

Calvaruso, G.; Clough, M. T.; Kaufman-Rechulski, M. D.; Rinaldi, R. On the Meaning and Origins of Lignin Recalcitrance: A Critical Analysis of the Catalytic Upgrading of Lignins Obtained from Mechanocatalytic Biorefining and Organosolv Pulping. ChemCatChem 2017, 9, 2691–2700.

Lee, S.; Kaib, P. S. J.; List, B. N-Triflylphosphorimidoyl Trichloride: A Versatile Reagent for the Synthesis of Strong Chiral Brønsted Acids. Synlett 2017, 28, 1478–1480.

Ruiz-Blanco, Y. B.; Agüero-Chapin, G.; 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 2017, 18, 349.

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 2017, 56, 8790–8794.

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

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 2017, 19, 17199–17209.

Sabenya, G.; Lázaro, L.; Gamba, I.; Martin-Diaconescu, V.; Andris, E.; Weyhermüller, T.; Neese, F.; Roithova, J.; Bill, E.; Lloret-Fillol, J.; 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 2017, 139, 9168–9177.

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 2017, 13, 3220–3227.

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 2017, 13, 1360–1370.

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 2017, 28, 5473–5483.

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 2017, 13, 3198–3207.

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 2017, 5, 6176–6184.

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 2017, 121, 6390–6398.