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Publications by Walter Thiel
Calculating Distribution Coefficients Based on Multi-Scale Free Energy Simulations: An Evaluation of MM and QM/MM Explicit Solvent Simulations of Water-Cyclohexane Transfer in the SAMPL5 Challenge
Journal of Computer-Aided Molecular Design
Theoretical Chemistry
Drug Discovery
Computer Science Applications
Physical
Nonequilibrium H/D Isotope Effects From Trajectory-Based Nonadiabatic Dynamics
Journal of Physical Chemistry A
Medicine
Theoretical Chemistry
Physical
Concerted Asynchronous Hula-Twist Photoisomerization in the S65t/H148d Mutant of Green Fluorescent Protein
Angewandte Chemie
Quantum Mechanics/Molecular Mechanics Study on the Photoreactions of Dark- And Light-Adapted States of a Blue-Light YtvA LOV Photoreceptor
Angewandte Chemie
Quantum Mechanics/Molecular Mechanics Calculation of the Raman Spectra of the Phycocyanobilin Chromophore in Α-C-Phycocyanin
Biophysical Journal
Biophysics
OMx-D: Semiempirical Methods With Orthogonalization and Dispersion Corrections. Implementation and Biochemical Application
Physical Chemistry Chemical Physics
Theoretical Chemistry
Astronomy
Physics
Physical
Analysis of the Statistical Error in Umbrella Sampling Simulations by Umbrella Integration
Journal of Chemical Physics
Medicine
Theoretical Chemistry
Astronomy
Physics
Physical
Benchmarks for Electronically Excited States: Time-Dependent Density Functional Theory and Density Functional Theory Based Multireference Configuration Interaction
Journal of Chemical Physics
Medicine
Theoretical Chemistry
Astronomy
Physics
Physical
Benchmarks for Electronically Excited States: CASPT2, CC2, CCSD, and CC3
Journal of Chemical Physics
Medicine
Theoretical Chemistry
Astronomy
Physics
Physical
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