Walter Thiel - Dissemin

Papers authored by Walter Thiel

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2012 You Lu, Zhenggang Lan, Walter Thiel

Monomeric adenine decay dynamics influenced by the DNA environment

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Hansel Gómez, Iakov Polyak, Walter Thiel

, José M. Lluch, Laura Masgrau

Retaining Glycosyltransferase Mechanism Studied by QM/MM Methods: Lipopolysaccharyl-α-1,4-galactosyltransferase C Transfers α-Galactose via an Oxocarbenium Ion-like Transition State

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Iakov Polyak, Manfred T. Reetz, Walter Thiel

Quantum Mechanical/Molecular Mechanical Study on the Mechanism of the Enzymatic Baeyer–Villiger Reaction

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Ganglong Cui

, Zhenggang Lan, Walter Thiel

Intramolecular Hydrogen Bonding Plays a Crucial Role in the Photophysics and Photochemistry of the GFP Chromophore

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Ganglong Cui

, Walter Thiel

Nonadiabatic dynamics of a truncated indigo model

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Ganglong Cui

, You Lu, Walter Thiel

Electronic excitation energies, three-state intersections, and photodissociation mechanisms of benzaldehyde and acetophenone

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Mario Barbatti

, Zhenggang Lan, Rachel Crespo-Otero

, Jaroslaw J. Szymczak, Hans Lischka, Walter Thiel

Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine

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Qiao Sun, Zhen Li, Zhenggang Lan, Christoph Pfisterer, Markus Doerr, Stefan Fischer, Sean C. Smith, Walter Thiel

Isomerization mechanism of the HcRed fluorescent protein chromophore

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Jan Boyke Schönborn, Axel Koslowski, Walter Thiel

, Bernd Hartke

Photochemical dynamics of E-iPr-furylfulgide

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Zhenggang Lan, You Lu, Oliver Weingart, Walter Thiel

Nonadiabatic decay dynamics of a benzylidene malononitrile

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Berit Heggen, Zhenggang Lan, Walter Thiel

Nonadiabatic decay dynamics of 9H-guanine in aqueous solution

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2011 Jekaterina Petuškova, Mahendra Patil, Sigrid Holle, Christian W. Lehmann, Walter Thiel

, Manuel Alcarazo

Synthesis, Structure, and Reactivity of Carbene-Stabilized Phosphorus(III)-Centered Trications [L3P]3+

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Katharina Meier, Walter Thiel

, Wilfred F. van Gunsteren

On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations

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Jie Cao, Ragnar Bjornsson, Michael Bühl, Walter Thiel

, Tanja van Mourik

Modelling zwitterions in solution : 3-fluoro-γ-aminobutyric acid (3F-GABA)

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Teodorico C. Ramalho, Douglas H. Pereira, Walter Thiel

Thermal and Solvent Effects On NMR Indirect Spin-Spin Coupling Constants of a Prototypical Chagas Disease Drug

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Dvir Doron, Dan Thomas Major, Amnon Kohen, Walter Thiel

, Xin Wu

Hybrid Quantum and Classical Simulations of the Dihydrofolate Reductase Catalyzed Hydride Transfer Reaction on an Accurate Semi-Empirical Potential Energy Surface

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Walter Thiel

Theoretical Chemistry-Quo Vadis?

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Andrey Yachmenev, Sn Yurchenko

, Tristan Ribeyre, Walter Thiel

High-level ab initio potential energy surfaces and vibrational energies of H2CS

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Martin Korth, Walter Thiel

Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic Molecules

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You Lu, Zhenggang Lan, Walter Thiel

Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands

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Papers authored by Walter Thiel