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Journal of Chemical Theory and Computation|February 16, 2024
Hierarchical Assembly of Single-Stranded RNALisa M Pietrek, Lukas S Stelzl, Gerhard HummerThe Journal of Chemical Physics|May 23, 2016
Adaptive time steps in trajectory surface hopping simulationsLasse Spörkel, Walter ThielThe Journal of Physical Chemistry. B|July 21, 2006
Combined quantum mechanical/molecular mechanical study on the pentacoordinated ferric and ferrous cytochrome P450cam complexesAhmet Altun, Walter ThielThe Journal of Chemical Physics|April 23, 2018
An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamicsJie Liu, Walter ThielJournal of the American Chemical Society|October 1, 2009
A combined QM/MM study on the reductive half-reaction of xanthine oxidase: substrate orientation and mechanismSebastian Metz, Walter ThielThe Journal of Physical Chemistry. B|June 15, 2007
Substrate orientation in 4-oxalocrotonate tautomerase and its effect on QM/MM energy profilesTell Tuttle, Walter ThielThe Journal of Physical Chemistry. B|September 13, 2014
Photoinduced intramolecular charge transfer in an electronically modified flavin derivative: roseoflavinBora Karasulu, Walter ThielThe Journal of Physical Chemistry. A|June 11, 2019
Equilibrium Structures of the Phosphorus Trihalides PF3 and PCl3, and the Phosphoranes PH3F2, PF5, PCl3F2, and PCl5Jürgen Breidung, Walter ThielChemistry (Weinheim an Der Bergstrasse, Germany)|June 28, 2012
Origin of selectivity of Tsuji-Trost allylic alkylation of lactones: highly ordered transition states with lithium-containing enolatesMahendra Patil, Walter ThielPhysical Chemistry Chemical Physics : PCCP|August 9, 2012
Nonadiabatic dynamics of a truncated indigo modelGanglong Cui, Walter ThielPageof 59