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Journal of Chemical Theory and Computation|November 27, 2015
Validation of the GROMOS 54A7 Force Field with Respect to β-Peptide FoldingWei Huang, Zhixiong Lin, Wilfred F van GunsterenJournal of Chemical Theory and Computation|November 27, 2015
SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary CouplingsMartin Richter, Philipp Marquetand, Jesús González-Vázquez, et al.Journal of Chemical Theory and Computation|November 27, 2015
Artificial Bee Colony Optimization of Capping Potentials for Hybrid Quantum Mechanical/Molecular Mechanical CalculationsChristoph Schiffmann, Daniel SebastianiJournal of Chemical Theory and Computation|November 27, 2015
An Extension of the Hirshfeld Method to Open Shell Systems Using Fractional OccupationsD Geldof, A Krishtal, F Blockhuys, et al.Journal of Chemical Theory and Computation|November 27, 2015
First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density FunctionalsCui Zhang, Davide Donadio, François Gygi, et al.Journal of Chemical Theory and Computation|November 27, 2015
Small Molecules in C60 and C70: Which Complexes Could Be Stabilized?Tatiana Korona, Helena DodziukJournal of Chemical Theory and Computation|November 27, 2015
Secondary Structure Assignment of Amyloid-β Peptide Using Chemical ShiftsGeoffrey P F Wood, Ursula RothlisbergerJournal of Chemical Theory and Computation|November 27, 2015
Auxiliary Basis Sets for Density-Fitted MP2 Calculations: Correlation-Consistent Basis Sets for the 4d ElementsJ Grant Hill, James A PlattsJournal of Chemical Theory and Computation|November 27, 2015
Topological Analysis of the Interactions between Organic Molecules and Co(Ni)MoS Catalytic Active PhasesEmmanuel Krebs, Bernard Silvi, Pascal RaybaudJournal of Chemical Theory and Computation|November 27, 2015
Valence-Bond Order (VBO): A New Approach to Modeling Reactive Potential Energy Surfaces for Complex Systems, Materials, and NanoparticlesMeiyu Zhao, Mark A Iron, Przemysław Staszewski, et al.Pageof 1,139