Journal Article (217)
2016
Journal Article
Thiel, W. Photoisomerization of Arylazopyrazole Photoswitches: Stereospecific Excited-State Relaxation. Angewandte Chemie International Edition 2016, 55, 14009–14013.
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Ye, S.; ; ; ; ; ; Mondal, B.; Atanasov, M.; Bill, E.; ; ; 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.
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Reetz, M. T.; ; Combinatorial Evolution of Phosphotriesterase Toward a Robust Malathion Degrader by Hierarchical Iteration Mutagenesis. Biotechnology and Bioengineering 2016, 113, 2350–2357.
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König, G.; ; ; ; ; ; Dral, P. O.; ; ; ; Thiel, W.; 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.
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Rust, J.; Lehmann, C. W.; A Cyclopalladated Phosphine Selenide with an Anionic Acylselenourea Ligand. Inorganic Chemistry Communications 2016, 73, 69–71.
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Seidel, R. W.; Goddard, R.; ; 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.
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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.
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Bravo-Rodriguez, K.; ; ; ; ; ; ; ; ; ; Sanchez-Garcia, E.; ; ; ; Quantitative Interaction Mapping Reveals an Extended UBX Domain in ASPL that Disrupts Functional p97 Hexamers. Nature Communications 2016, 7, 13047/1-13.
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Kubas, A.; ; ; Maganas, D.; ; 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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Tuna, D.; ; Conical-Intersection Topographies Suggest That Ribose Exhibits Enhanced UV Photostability. The Journal of Physical Chemistry B 2016, 120, 10729–10735.
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Castro, M.; ; Lim, I.; Bongard, H.-J.; Schüth, F.; ; ; ; ; ; Schmidt, W. Zeolite Beta Formation from Clear Sols: Silicate Speciation, Particle Formation and Crystallization Monitored by Complementary Analysis Methods. Chemistry – A European Journal 2016, 22, 15307–15319.
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Fürstner, A.; ; Constraining an Irregular Peptide Secondary Structure through Ring-Closing Alkyne Metathesis. ChemBioChem: A European Journal of Chemical Biology 2016, 17, 1915–1919.
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Dral, P. O.; ; ; Thiel, W.; ; Stability of Odd Versus Even Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes. ChemPlusChem 2016, 204–211.
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Mehler, G.; Linowski, P.; Carreras, J.; Zanardi, A.; ; Bis(Cyclopropenium)Phosphines: Synthesis, Reactivity, and Applications. Chemistry – A European Journal 2016, 22, 15320–15327.
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König, G.; ; ; 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.
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Arbelo-González, W.; ; Barbatti, M. Steady and Time-Resolved Photoelectron Spectra Based on Nuclear Ensembles. Journal of Chemical Theory and Computation 2016, 12, 5037–5049.
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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.
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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.
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Dodekatos, G.; Tüysüz, H. Plasmonic Au/TiO2 Nanostructures for Glycerol Oxidation. Catalysis Science & Technology 2016, 6, 7307–7315.