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Journal of Chemical Theory and Computation|December 5, 2018
Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding ModelAndrew Wildman, Greta Donati, Filippo Lipparini, et al.Journal of Chemical Theory and Computation|December 6, 2018
Optimal Coarse-Grained Site Selection in Elastic Network Models of BiomoleculesPatrick Diggins, Changjiang Liu, Markus Deserno, et al.Journal of Chemical Theory and Computation|December 7, 2018
Improved on-the-Fly MCTDH Simulations with Many-Body-Potential Tensor Decomposition and Projection DiabatizationGareth W Richings, Christopher Robertson, Scott HabershonJournal of Chemical Theory and Computation|December 21, 2018
Scalable Electron Correlation Methods. 6. Local Spin-Restricted Open-Shell Second-Order Møller-Plesset Perturbation Theory Using Pair Natural Orbitals: PNO-RMP2Christine Krause, Hans-Joachim WernerJournal of Chemical Theory and Computation|December 18, 2018
Graph-Based Approach to Systematic Molecular Coarse-GrainingMichael A Webb, Jean-Yves Delannoy, Juan J de PabloJournal of Chemical Theory and Computation|December 18, 2018
Polarization Corrections and the Hydration Free Energy of WaterAndrew W Milne, Miguel JorgeJournal of Chemical Theory and Computation|January 4, 2019
Limits of Coupled-Cluster Calculations for Non-Heme Iron ComplexesMilica Feldt, Quan Manh Phung, Kristine Pierloot, et al.Journal of Chemical Theory and Computation|January 8, 2019
Multidimensional Replica Exchange Simulations for Efficient Constant pH and Redox Potential Molecular DynamicsVinícius Wilian D Cruzeiro, Adrian E RoitbergJournal of Chemical Theory and Computation|November 28, 2018
Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large SystemsQingchun Wang, Jingxiang Zou, Enhua Xu, et al.Journal of Chemical Theory and Computation|November 28, 2018
Designing Long-Range Charge Delocalization from First-PrinciplesSusanne Kröncke, Carmen HerrmannPageof 1,126