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Journal of Chemical Theory and Computation|November 18, 2015
Establishing the catalytic mechanism of human pancreatic α-amylase with QM/MM methodsGaspar P Pinto, Natércia F Brás, Marta A S Perez, et al.Journal of Chemical Theory and Computation|November 18, 2015
Automated discovery of reaction pathways, rate constants, and transition states using reactive molecular dynamics simulationsMalte Döntgen, Marie-Dominique Przybylski-Freund, Leif C Kröger, et al.Journal of Chemical Theory and Computation|November 18, 2015
Linear basis function approach to efficient alchemical free energy calculations. 2. Inserting and deleting particles with coulombic interactionsLevi N Naden, Michael R ShirtsJournal of Chemical Theory and Computation|November 18, 2015
Multistate λ-local-elevation umbrella-sampling (MS-λ-LEUS): method and application to the complexation of cations by crown ethersNoah S Bieler, Jan P Tschopp, Philippe H HünenbergerJournal of Chemical Theory and Computation|November 18, 2015
Molecular simulation workflows as parallel algorithms: the execution engine of Copernicus, a distributed high-performance computing platformSander Pronk, Iman Pouya, Magnus Lundborg, et al.Journal of Chemical Theory and Computation|November 18, 2015
Dispersion- and Exchange-Corrected Density Functional Theory for Sodium Ion HydrationMarielle Soniat, David M Rogers, Susan B RempeJournal of Chemical Theory and Computation|November 18, 2015
Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide-Expand-Consolidate CCSD(T) ModelJanus J Eriksen, Pablo Baudin, Patrick Ettenhuber, et al.Journal of Chemical Theory and Computation|November 18, 2015
Frozen Density Embedding with External Orthogonality in Delocalized Covalent SystemsDhabih V Chulhai, Lasse JensenJournal of Chemical Theory and Computation|November 18, 2015
Spin Symmetry and Size Consistency of Strongly Orthogonal GeminalsPéter Jeszenszki, Péter R Surján, Ágnes SzabadosJournal of Chemical Theory and Computation|November 18, 2015
Geometric Rotation of the Nuclear Gradient at a Conical Intersection: Extension to Complex Rotation of Diabatic StatesJan Meisner, Morgane Vacher, Michael J Bearpark, et al.Pageof 1,139