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Ye, S.; Kupper, C.; Meyer, S.; Andris, E.; Navrátil, R.; Krahe, O.; Mondal, B.; Atanasov, M.; Bill, E.; Roithová, J.; Meyer, F.; Neese, F. Magnetic Circular Dichroism Evidence for an Unusual Electronic Structure of a Tetracarbene–Oxoiron(IV) Complex. Journal of the American Chemical Society 2016, 138, 14312–14325.

Luo, X.-J.; Zhao, J.; Li, C.-X.; Bai, Y.-P.; Reetz, M. T.; Yu, H.-L.; Xu, J.-H. Combinatorial evolution of phosphotriesterase toward a robust malathion degrader by hierarchical iteration mutagenesis. Biotechnology and Bioengineering 2016, 113, 2350–2357.

König, G.; Pickard, F. C.; Huang, J.; Simmonett, A. C.; Tofoleanu, F.; Lee, J.; Dral, P. O.; Prasad, S.; Jones, M.; Shao, Y.; Thiel, W.; Brooks, B. R. Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge. Journal of Computer-Aided Molecular Design 2016, 30, 989–1006.

Molter, A.; Rust, J.; Lehmann, C. W.; Mohr, F. A cyclopalladated phosphine selenide with an anionic acylselenourea ligand. Inorganic Chemistry Communications 2016, 73, 69–71.

Owens, A.; Yurchenko, S. N.; Yachmenev, A.; Tennyson, J.; Thiel, W. A global ab initio dipole moment surface for methyl chloride. Journal of Quantitative Spectroscopy and Radiative Transfer 2016, 184, 100–110.

Seidel, R. W.; Goddard, R.; Mayer-Gall, T.; Oppel, I. M. A synchrotron study of [5,10,15,20-tetrakis(3- cyanophenyl)porphyrinato-κ⁴N⁵,N¹⁰,N¹⁵,N²⁰]- copper(II) nitrobenzene trisolvate at 80 K¹. Acta Crystallographica, Section C: Crystal Structure Communications 2016, 72, 861–866.

Fang, X.; Yu, P.; Prina Cerai, G.; Morandi, B. Unlocking Mizoroki–Heck-Type Reactions of Aryl Cyanides Using Transfer Hydrocyanation as a Turnover-Enabling Step. Chemistry – A European Journal 2016, 22, 15629–15633.

Arumughan, A.; Roske, Y.; Barth, C.; Forero, L. L.; Bravo-Rodriguez, K.; Redel, A.; Kostova, S.; McShane, E.; Robert Opitz, R.; Faelber, K.; Rau, K.; Mielke, T.; Daumke, O.; Selbach, M.; Sanchez-Garcia, E.; Rocks, O.; Daniela Panáková, D.; Heinemann, U.; Wanker, E. E. Quantitative interaction mapping reveals an extended UBX domain in ASPL that disrupts functional p97 hexamers. Nature Communications 2016, 7, 13047/1-13.

Kubas, A.; Berger, D.; Oberhofer, H.; Maganas, D.; Reuter, K.; Neese, F. Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO₂(110). The Journal of Physical Chemistry Letters 2016, 7, 4207–4212.

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Cromm, P. M.; Wallraven, K.; Glas, A.; Bier, D.; Fürstner, A.; Ottmann, C.; Grossmann, T. N. Constraining an Irregular Peptide Secondary Structure through Ring-Closing Alkyne Metathesis. ChemBioChem: A European Journal of Chemical Biology 2016, 17, 1915–1919.

Hitzenberger, J. F.; Dral, P. O.; Meinhardt, U.; Clark, T.; Thiel, W.; Kivala, M.; Drewello, T. Stability of odd versus even electron gas-phase (quasi)molecular ions derived from pyridine-substituted N-heterotriangulenes. ChemPlusChem 2016, 204–211.

Mehler, G.; Linowski, P.; Carreras, J.; Zanardi, A.; Dube, J. W.; Alcarazo, M. Bis(cyclopropenium)phosphines: Synthesis, Reactivity, and Applications. Chemistry – A European Journal 2016, 22, 15320–15327.

Pickard, F. C.; König, G.; Simmonett, A. C.; Shao, J.; Brooks, B. R. An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations. Bioorganic & Medicinal Chemistry 2016, 24, 4988–4997.

Arbelo-González, W.; Crespo-Otero, R.; Barbatti, M. Steady and Time-Resolved Photoelectron Spectra Based on Nuclear Ensembles. Journal of Chemical Theory and Computation 2016, 12, 5037–5049.

Schneider, W. B.; Bistoni, G.; Sparta, M.; Saitow, M.; Riplinger, C.; Auer, A. A.; Neese, F. Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation 2016, 12, 4778–4792.

Kaib, P. S. J.; Schreyer, L.; Lee, S.; Properzi, R.; List, B. Extremely Active Organocatalysts Enable a Highly Enantioselective Addition of Allyltrimethylsilane to Aldehydes. Angewandte Chemie International Edition 2016, 55, 13200–13203.

Dodekatos, G.; Tüysüz, H. Plasmonic Au/TiO₂ nanostructures for glycerol oxidation. Catalysis Science & Technology 2016, 6, 7307–7315.