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181.
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134, 061101 (2011)
Communication: Accurate determination of side-chain torsion angle chi 1 in proteins: Phenylalanine residues. Journal of Chemical Physics 182.
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59, pp. 29 - 35 (2011)
Natural Product Lego. Nachrichten aus der Chemie 183.
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380, pp. 9 - 16 (2011)
Theoretical study of the excitation spectrum of azomethane. Chemical Physics 184.
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111, pp. 3307 - 3315 (2011)
Influence of the Active Space on CASSCF Nonadiabatic Dynamics Simulations. International Journal of Quantum Chemistry 185.
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50, pp. 9216 - 9217 (2011)
Theoretical Chemistry-Quo Vadis? Angewandte Chemie-International Edition 186.
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123, pp. 9382 - 9384 (2011)
Theoretische Chemie – Quo Vadis? Angewandte Chemie 187.
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11, pp. 911 - 920 (2011)
HT-PEM Fuel Cell System with Integrated Complex Metal Hydride Storage Tank. Fuel Cells 188.
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17, pp. 4742 - 4745 (2011)
Steering Reaction Pathways: From Benzyl Claisen Rearrangements to Powerful Ionic Shifts. Chemistry-A European Journal 189.
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6, pp. 469 - 479 (2011)
A facile synthesis of shape- and size-controlled α-Fe203 nanoparticles through hydrothermal method. Nano 190.
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13, pp. 3645 - 3648 (2011)
Product formation in rhodopsin by fast hydrogen motions. Physical Chemistry Chemical Physics 191.
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2, pp. 1506 - 1509 (2011)
Chiral Pathways and Periodic Decay in cis-Azobenzene Photodynamics. Journal of Physical Chemistry Letters 192.
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134, 244307 (2011)
A new "spectroscopic" potential energy surface for formaldehyde in its ground electronic state. Journal of Chemical Physics 193.
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135, 074302 (2011)
High-level ab initio potential energy surfaces and vibrational energies of H(2)CS. Journal of Chemical Physics 194.
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268, pp. 123 - 129 (2011)
Towards efficient refinement of molecular potential energy surfaces: Ammonia as a case study. Journal of Molecular Spectroscopy 195.
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50, pp. 2720 - 2724 (2011)
Tuning a P450 Enzyme for Methane Oxidation. Angewandte Chemie-International Edition 196.
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Tuning a P450 Enzyme for Methane Oxidation. Angewandte Chemie Book (1)
197.
Book
Nonadiabatic Trajectory Calculations with Ab Initio and Semiempirical Methods. World Scientific Publishing, Singapore (2011), 463-496 pp.
Book Chapter (7)
198.
Book Chapter
Spectroscopic Properties of Protein‐Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches. In: Encyclopedia of Inorganic and Bioinorganic Chemistry (Eds. Scott, R. A.; Storr, T.). John Wiley & Sons, Hoboken (2011)
199.
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Die Evolitionsmaschine als Quelle für stereoselective Biokatalysatoren. In: Moleküle aus dem All?, pp. 243 - 273 (Ed. Al-Shamery, K.). Wiley-VCH (2011)
200.
Book Chapter
Computational and Methodological Elements for Nonadiabatic Trajectory Dynamics Simulations of Molecules. In: Conical Intersections: Theory, Computation and Experiment, pp. 415 - 462 (Eds. Domcke, W.; Yarkony , D. R.; Köppel, H.). World Scientific Publishing, Singapore (2011)