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Journal of Chemical Theory and Computation|December 4, 2015
Combined QM/MM Molecular Dynamics Study on a Condensed-Phase SN2 Reaction at Nitrogen: The Effect of Explicitly Including Solvent PolarizationDaan P Geerke, Stephan Thiel, Walter Thiel, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|September 3, 2014
Carotenoids as a shortcut for chlorophyll Soret-to-Q band energy flowJan P Götze, Dominik Kröner, Shiladitya Banerjee, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|December 14, 2011
Modelling zwitterions in solution: 3-fluoro-γ-aminobutyric acid (3F-GABA)Jie Cao, Ragnar Bjornsson, Michael Bühl, et al.Physical Chemistry Chemical Physics : PCCP|May 8, 2010
QM/MM studies of structural and energetic properties of the far-red fluorescent protein HcRedQiao Sun, Markus Doerr, Zhen Li, et al.The Journal of Chemical Physics|July 3, 2015
Accurate ab initio vibrational energies of methyl chlorideAlec Owens, Sergei N Yurchenko, Andrey Yachmenev, et al.Journal of the American Chemical Society|March 22, 2017
α-Dicationic Chelating Phosphines: Synthesis and Application to the Hydroarylation of DienesLianghu Gu, Lawrence M Wolf, Adam Zieliński, et al.Journal of the American Chemical Society|June 19, 2008
On the origin of the stabilization of the zwitterionic resting state of cysteine proteases: a theoretical studyMilena Mladenovic, Reinhold F Fink, Walter Thiel, et al.The Journal of Chemical Physics|October 15, 2005
Potential-energy surface for the electronic ground state of NH3 up to 20,000 cm-1 above equilibriumSergei N Yurchenko, Jingjing Zheng, Hai Lin, et al.Journal of Chemical Theory and Computation|January 16, 2016
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State PropertiesPavlo O Dral, Xin Wu, Lasse Spörkel, et al.Angewandte Chemie (International Ed. in English)|July 22, 2014
Concerted asynchronous hula-twist photoisomerization in the S65T/H148D mutant of green fluorescent proteinQiangqiang Zhang, Xuebo Chen, Ganglong Cui, et al.Pageof 59