Journal Article (217)

2016
Journal Article
Wang, Y.-T.; Liu, X.-Y.; Cui, G.; Fang, W.-H.; Thiel, W. Photoisomerization of Arylazopyrazole Photoswitches: Stereospecific Excited-State Relaxation. Angewandte Chemie International Edition 2016, 55, 14009–14013.
Journal Article
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.
Journal Article
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.
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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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
Tuna, D.; Sobolewski, A. L.; Domcke, W. 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.; Haouas, M.; Lim, I.; Bongard, H.-J.; Schüth, F.; Taulelle, F.; Karlsson, G.; Alfredsson, V.; Breyneart, E.; Kirschhock, C. E. A.; 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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
Dodekatos, G.; Tüysüz, H. Plasmonic Au/TiO2 Nanostructures for Glycerol Oxidation. Catalysis Science & Technology 2016, 6, 7307–7315.
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