Journal Article (196)
2011
Journal Article
; ; ; ; Communication: Accurate Determination of Side-Chain Torsion Angle chi 1 in Proteins: Phenylalanine Residues. Journal of Chemical Physics 2011, 134, 061101.
Journal Article
Schulz, F. Natural Product Lego. Nachrichten aus der Chemie 2011, 59, 29–35.
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Journal Article
Barbatti, M.; Theoretical Study of the Excitation Spectrum of Azomethane. Chemical Physics 2011, 380, 9–16.
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Journal Article
Barbatti, M.; Influence of the Active Space on CASSCF Nonadiabatic Dynamics Simulations. International Journal of Quantum Chemistry 2011, 111, 3307–3315.
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Journal Article
Thiel, W. Theoretical Chemistry-Quo Vadis? Angewandte Chemie-International Edition 2011, 50, 9216–9217.
Journal Article
Thiel, W. Theoretische Chemie – Quo Vadis? Angewandte Chemie 2011, 123, 9382–9384.
Journal Article
Urbanczyk, R.; ; ; ; ; Hauschild, K.; Felderhoff, M.; Schüth, F. HT-PEM Fuel Cell System with Integrated Complex Metal Hydride Storage Tank. Fuel Cells 2011, 11, 911–920.
Journal Article
Valerio, V.; Madelaine, C.; Maulide, N. Steering Reaction Pathways: From Benzyl Claisen Rearrangements to Powerful Ionic Shifts. Chemistry-A European Journal 2011, 17, 4742–4745.
Journal Article
Li, W.-C.; ; Lu, A.-H.; Feyen, M.; Spliethoff, B.; Schüth, F. A Facile Synthesis of Shape- and Size-Controlled α-Fe203 Nanoparticles through Hydrothermal Method. Nano 2011, 6, 469–479.
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Journal Article
Weingart, O.; ; ; ; ; Product Formation in Rhodopsin by Fast Hydrogen Motions. Physical Chemistry Chemical Physics 2011, 13, 3645–3648.
Journal Article
Weingart, O.; Lan, Z. G.; Koslowski, A.; Thiel, W. Chiral Pathways and Periodic Decay in Cis-Azobenzene Photodynamics. Journal of Physical Chemistry Letters 2011, 2, 1506–1509.
Journal Article
Yachmenev, A.; Yurchenko, S. N.; ; Thiel, W. A New "Spectroscopic" Potential Energy Surface for Formaldehyde in its Ground Electronic State. Journal of Chemical Physics 2011, 134, 244307.
Journal Article
Yachmenev, A.; Yurchenko, S. N.; ; Thiel, W. High-Level Ab Initio Potential Energy Surfaces and Vibrational Energies of H(2)CS. Journal of Chemical Physics 2011, 135, 074302.
Journal Article
Yurchenko, S. N.; ; ; Thiel, W.; Towards Efficient Refinement of Molecular Potential Energy Surfaces: Ammonia as a Case Study. Journal of Molecular Spectroscopy 2011, 268, 123–129.
Journal Article
Zilly, F. E.; Acevedo, J. P.; Augustyniak, W.; Deege, A.; ; Reetz, M. T. Tuning a P450 Enzyme for Methane Oxidation. Angewandte Chemie-International Edition 2011, 50, 2720–2724.
Journal Article
Zilly, F. E.; Acevedo, J. P.; Augustyniak, W.; Deege, A.; ; Reetz, M. T. Tuning a P450 Enzyme for Methane Oxidation. Angewandte Chemie 2011, 123, 2772–2776.
Book (1)
2011
Book
Fabiano, E.; Lan, Z.; Lu, Y.; Thiel, W. Nonadiabatic Trajectory Calculations with Ab Initio and Semiempirical Methods; World Scientific Publishing: Singapore, 2011.
Book Chapter (7)
2011
Book Chapter
Wennmohs, F.; Neese, F. Spectroscopic Properties of Protein‐Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches. In Encyclopedia of Inorganic and Bioinorganic Chemistry; , , Eds.; , , Series Eds.; John Wiley & Sons: Hoboken, 2011.
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Book Chapter
Reetz, M. T. Die Evolitionsmaschine als Quelle für Stereoselective Biokatalysatoren. In Moleküle aus dem All?; , Ed.; , Series ed.; Wiley-VCH, 2011; pp 243–273.
Book Chapter
Barbatti, M.; ; Computational and Methodological Elements for Nonadiabatic Trajectory Dynamics Simulations of Molecules. In Conical Intersections: Theory, Computation and Experiment; , , , Eds.; , , , Series Eds.; Advanced Series in Physical Chemistry; World Scientific Publishing: Singapore, 2011; pp 415–462.