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Journal of Chemical Theory and Computation|November 19, 2015
Universal Method for Embedding Proteins into Complex Lipid Bilayers for Molecular Dynamics SimulationsMatti JavanainenJournal of Chemical Theory and Computation|November 19, 2015
QM Computations on Complete Nucleic Acids Building Blocks: Analysis of the Sarcin-Ricin RNA Motif Using DFT-D3, HF-3c, PM6-D3H, and MM ApproachesHolger Kruse, Marek Havrila, Jiřı ŠponerJournal of Chemical Theory and Computation|November 19, 2015
Parameterizing complex reactive force fields using multiple objective evolutionary strategies (MOES). Part 1: ReaxFF models for cyclotrimethylene trinitramine (RDX) and 1,1-diamino-2,2-dinitroethene (FOX-7)James P Larentzos, Betsy M Rice, Edward F C Byrd, et al.Journal of Chemical Theory and Computation|November 19, 2015
Parameterizing complex reactive force fields using multiple objective evolutionary strategies (MOES): Part 2: transferability of ReaxFF models to C-H-N-O energetic materialsBetsy M Rice, James P Larentzos, Edward F C Byrd, et al.Journal of Chemical Theory and Computation|November 19, 2015
QM/QM approach to model energy disorder in amorphous organic semiconductorsPascal Friederich, Velimir Meded, Franz Symalla, et al.Journal of Chemical Theory and Computation|November 19, 2015
Embedded mean-field theoryMark E Fornace, Joonho Lee, Kaito Miyamoto, et al.Journal of Chemical Theory and Computation|November 19, 2015
Catalytic role of dinuclear σ,π-acetylide gold(I) complexes in the hydroamination of terminal alkynes: theoretical insightsGloria Mazzone, Nino Russo, Emilia SiciliaJournal of Chemical Theory and Computation|December 17, 2015
Efficient Use of an Adapting Database of Ab Initio Calculations To Generate Accurate Newtonian DynamicsM C Shaughnessy, R E JonesJournal of Chemical Theory and Computation|December 18, 2015
Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet TransitionsZhendong Li, Wenjian LiuJournal of Chemical Theory and Computation|December 18, 2015
Analysis of Multidomain Protein DynamicsAmitava Roy, Duy P Hua, Carol Beth PostPageof 1,139