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Inorganic Chemistry|September 28, 2004
Density functional study of valence trapping in a mixed-valent dimanganese complexMichael Bühl, Walter ThielPhysical Chemistry Chemical Physics : PCCP|April 12, 2008
OMx-D: semiempirical methods with orthogonalization and dispersion corrections. Implementation and biochemical applicationTell Tuttle, Walter ThielThe Journal of Chemical Physics|July 11, 2006
Analysis of the statistical error in umbrella sampling simulations by umbrella integrationJohannes Kästner, Walter ThielThe Journal of Physical Chemistry. B|January 7, 2010
QM/MM studies of xanthine oxidase: variations of cofactor, substrate, and active-site Glu802Sebastian Metz, Walter ThielThe Journal of Chemical Physics|October 22, 2005
Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration"Johannes Kästner, Walter ThielJournal of Chemical Theory and Computation|November 26, 2015
Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable ModelEliot Boulanger, Walter ThielJournal of Chemical Theory and Computation|July 16, 2016
Periodic Boundary Conditions in QM/MM Calculations: Implementation and TestsTatiana Vasilevskaya, Walter ThielThe Journal of Physical Chemistry. A|January 27, 2006
Thermochemistry of the fluoroformyloxyl radical: a computational study based on coupled cluster theoryJürgen Breidung, Walter ThielAngewandte Chemie (International Ed. in English)|December 6, 2012
Photoinduced ultrafast Wolff rearrangement: a non-adiabatic dynamics perspectiveGanglong Cui, Walter ThielInorganic Chemistry|October 8, 2014
Exploring the triplet excited state potential energy surfaces of a cyclometalated Pt(II) complex: is there non-Kasha emissive behavior?Daniel Escudero, Walter ThielPageof 59