Chilkuri, V. G.; DeBeer, S.; Neese, F. Revisiting the Electronic Structure of FeS Monomers Using Ab Initio Ligand Field Theory and the Angular Overlap Model. Inorganic Chemistry 2017, 56, 10418–10436.

Ruiz-Fuertes, J.; Bernert, T.; Zimmer, D.; Schrodt, N.; Koch-Müller, M.; Winkler, B.; Bayarjargal, L.; Popescu, C.; MacLeod, S.; Glazyrin, K. Ambient-Temperature High-Pressure-Induced Ferroelectric Phase Transition in CaMnTi₂O₆. Physical Review B 2017, 96, 094101.

Gu, D.; Schmidt, W.; Pichler, C.; Bongard, H.-J.; Spliethoff, B.; Asahina, S.; Cao, Z.; Terasaki, O.; Schüth, F. Surface-Casting Synthesis of Mesoporous Zirconia with a CMK-5-Like Structure and High Surface Area. Angewandte Chemie International Edition 2017, 56, 11222–11225.

Li, G.; Maria-Solano, M. A.; Romero-Rivera, A.; Osuna, S.; Reetz, M. T. Inducing High Activity of a Thermophilic Enzyme at Ambient Temperatures by Directed Evolution. Chemical Communications 2017, 53, 9454–9457.

Neese, F. High‐Level Spectroscopy, Quantum Chemistry, and Catalysis: Not Just a Passing Fad. Angewandte Chemie International Edition 2017, 56, 11003–11010.

Ferrini, P.; Chesi, C.; Parkin, N.; Rinaldi, R. Effect of Methanol in Controlling Defunctionalization of the Propyl Side Chain of Phenolics from Catalytic Upstream Biorefining. Faraday Discussions 2017, 202, 403–413.

Heracleous, E.; Gu, D.; Schüth, F.; Bennett, J. A.; Isaacs, M. A.; Lee, A. F.; Wilson, K.; Lappas, A. A. Bio-Oil Upgrading Via Vapor-Phase Ketonization over Nanostructured FeO_x and MnO_x: Catalytic Performance and Mechanistic Insight. Biomass and Bioenergy 2017, 7, 319–329.

Jackl, M. K.; Legnani, L.; Morandi, B.; Bode, J. W. Continuous Flow Synthesis of Morpholines and Oxazepanes with Silicon Amine Protocol (SLAP) Reagents and Lewis Acid Facilitated Photoredox Catalysis. Organic Letters 2017, 19, 4696–4699.

Kubas, A.; Noak, J.; Trunschke, A.; Schlögl, R.; Neese, F.; Maganas, D. A Combined Experimental and Theoretical Spectroscopic Protocol for Determination of the Structure of Heterogeneous Catalysts: Developing the Information Content of the Resonance Raman Spectra of M1 MoVO_x. Chemical Science 2017, 8, 6338–6353.

Wang, Y.; Lee, S.; Lam, W.; Chen, S.-R.; Dutschman, G. E.; Gullen, E. A.; Grill, S. P.; Cheng, Y.; Fürstner, A.; Francis, S.; Baker, D. C.; Yang, X.; Lee, K.-H.; Cheng, Y.-C. Tylophorine Analogs Allosterically Regulates Heat Shock Cognate Protein 70 And Inhibits Hepatitis C Virus Replication. Scientific Reports 2017, 7, 10037.

Vetere, A.; Pröfrock, D.; Schrader, W. Quantitative and Qualitative Analysis of Three Classes of Sulfur Compounds in Crude Oil. Angewandte Chemie International Edition 2017, 56, 10933–10937.

Muldarisnur, M.; Marlow, F. Spectroscopic Investigation of Opal Formation from Suspensions. The Journal of Physical Chemistry C 2017, 121, 18274–18279.

Pedersen, K. S.; Woodruff, D. N.; Singh, S. K.; Tressaud, A.; Durand, E.; Atanasov, M.; Perlepe, P.; Ollefs, K.; Wilhelm, F.; Mathonière, C.; Neese, F.; Rogalev, A.; Bendix, J.; Clérac, R. [OsF₆]^x−: Molecular Models for Spin‐Orbit Entangled Phenomena. Chemistry – A European Journal 2017, 23, 11244–11248.

He, Y.; Ding, Y.; Ma, C.; Di, J.; Jiang, C.; Li, A. One-Pot Conversion of Biomass-Derived Xylose to Furfuralcohol by a Chemo-Enzymatic Sequential Acid-Catalyzed Dehydration and Bioreduction. Green Chemistry 2017, 19, 3844–3850.

Casitas, A.; Rees, J. A.; Goddard, R.; Bill, E.; DeBeer, S.; Fürstner, A. Two Exceptional Homoleptic Iron(IV) Tetraalkyl Complexes. Angewandte Chemie International Edition 2017, 56, 10108–10113.

Wang, J.; Ilie, A.; Yuan, S.; Reetz, M. T. Investigating Substrate Scope and Enantioselectivity of a Defluorinase by a Stereochemical Probe. Journal of the American Chemical Society 2017, 139, 11241–11247.

Guo, Y.; Sivalingam, K.; Valeev, E. F.; Neese, F. Explicitly Correlated N-Electron Valence State Perturbation Theory (NEVPT2-F12). The Journal of Chemical Physics 2017, 147, 064110.

Pattni, V.; Vasilevskaya, T.; Thiel, W.; Heyden, M. Distinct Protein Hydration Water Species Defined by Spatially Resolved Spectra of Intermolecular Vibrations. The Journal of Physical Chemistry B 2017, 121, 7431–7442.

Abis, L.; Freakley, S. J.; Dodekatos, G.; Morgan, D. J.; Sankar, M.; Dimitratos, N.; He, Q.; Kiely, C. J.; Hutchings, G. J. Highly Active Gold and Gold-Palladium Catalysts Prepared by Colloidal Methods in the Absence of Polymer Stabilizers. ChemCatChem 2017, 9, 2914–2918.

Jung, J.; Atanasov, M.; Neese, F. Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral Complexes. Inorganic Chemistry 2017, 56, 8802–8816.