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Journal of Chemical Theory and Computation|August 13, 2019
Fragment Binding Pose Predictions Using Unbiased Simulations and Markov-State ModelsStephanie Maria Linker, Aniket Magarkar, Jürgen Köfinger, et al.The Journal of Chemical Physics|September 22, 2014
Diffusion maps, clustering and fuzzy Markov modeling in peptide folding transitionsLilia V Nedialkova, Miguel A Amat, Ioannis G Kevrekidis, et al.Physical Chemistry Chemical Physics : PCCP|July 8, 2015
Spectroscopic and second-order nonlinear optical properties of Ruthenium(ii) complexes: a DFT/MRCI and ADC(2) studyDaniel Escudero, Walter Thiel, Benoît ChampagneThe Journal of Physical Chemistry. B|September 29, 2006
Understanding the enzymatic activity of 4-oxalocrotonate tautomerase and its mutant analogues: a computational studyTell Tuttle, Ehud Keinan, Walter ThielJournal of Computational Chemistry|June 22, 2006
Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphorAhmet Altun, Sason Shaik, Walter ThielJournal of Chemical Theory and Computation|November 22, 2015
Semiempirical Quantum Chemical Calculations Accelerated on a Hybrid Multicore CPU-GPU Computing PlatformXin Wu, Axel Koslowski, Walter ThielJournal of Computational Chemistry|September 17, 2015
Cyclization of an α,β-unsaturated hydrazone catalyzed by a BINOL-phosphoric acid: Pericyclic or not?Berit Heggen, Mahendra Patil, Walter ThielChemistry (Weinheim an Der Bergstrasse, Germany)|February 18, 2015
Solvent influence on cellulose 1,4-β-glycosidic bond cleavage: a molecular dynamics and metadynamics studyClaudia Loerbroks, Eliot Boulanger, Walter ThielThe Journal of Physical Chemistry. B|October 24, 2014
Photoswitching of salicylidene methylamine: a theoretical photodynamics studyLasse Spörkel, Joanna Jankowska, Walter ThielJournal of Chemical Theory and Computation|December 1, 2015
Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2Mario R Silva-Junior, Walter ThielPageof 59