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The Journal of Physical Chemistry. B|June 22, 2017
Distinct Protein Hydration Water Species Defined by Spatially Resolved Spectra of Intermolecular VibrationsViren Pattni, Tatiana Vasilevskaya, Walter Thiel, et al.European Biophysics Journal : EBJ|November 27, 2002
Molecular dynamics simulations of photoactive yellow protein (PYP) in three states of its photocycle: a comparison with X-ray and NMR data and analysis of the effects of Glu46 deprotonation and mutationIris Antes, Walter Thiel, Wilfred F van GunsterenThe Journal of Physical Chemistry. B|June 15, 2012
The central role of Gln63 for the hydrogen bonding network and UV-visible spectrum of the AppA BLUF domainYa-Wen Hsiao, Jan P Götze, Walter ThielPhysical Chemistry Chemical Physics : PCCP|June 27, 2013
A microiterative intrinsic reaction coordinate method for large QM/MM systemsIakov Polyak, Eliot Boulanger, Kakali Sen, et al.Journal of the American Chemical Society|September 27, 2012
Exploiting the π-acceptor properties of carbene-stabilized phosphorus centered trications [L3P]3+: applications in Pt(II) catalysisJavier Carreras, Mahendra Patil, Walter Thiel, et al.Journal of Computational Chemistry|December 20, 2011
On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulationsKatharina Meier, Walter Thiel, Wilfred F van GunsterenThe Journal of Physical Chemistry. A|October 15, 2011
Thermal and solvent effects on NMR indirect spin-spin coupling constants of a prototypical Chagas disease drugTeodorico C Ramalho, Douglas H Pereira, Walter ThielFaraday Discussions|February 17, 2011
Water as biocatalyst in cytochrome P450Devesh Kumar, Ahmet Altun, Sason Shaikh, et al.Journal of Chemical Theory and Computation|July 6, 2016
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited StatesDeniz Tuna, You Lu, Axel Koslowski, et al.The Journal of Chemical Physics|July 23, 2004
A systematic ab initio study of the equilibrium geometry and vibrational wave numbers of bismuthineJürgen Breidung, Walter Thiel, Detlev Figgen, et al.Pageof 59