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Journal of Chemical Theory and Computation|November 28, 2015
Parallel Calculation of CCSDT and Mk-MRCCSDT EnergiesEric Prochnow, Michael E Harding, Jürgen GaussJournal of Chemical Theory and Computation|November 28, 2015
Protein Folding Simulations Combining Self-Guided Langevin Dynamics and Temperature-Based Replica ExchangeMichael S Lee, Mark A OlsonJournal of Chemical Theory and Computation|November 28, 2015
Geometry Optimization of Large and Flexible van der Waals Dimers: A Fragmentation-Reconstruction ApproachIvo Cacelli, Antonella Cimoli, Giacomo PrampoliniJournal of Chemical Theory and Computation|December 2, 2015
Evaluation of the Electrostatically Embedded Many-Body Expansion and the Electrostatically Embedded Many-Body Expansion of the Correlation Energy by Application to Low-Lying Water HexamersErin E Dahlke, Hannah R Leverentz, Donald G TruhlarJournal of Chemical Theory and Computation|December 2, 2015
Revisiting the S1/S0 Degeneracy Space along the Exocyclic Methylene Twist Motion of Fulvene through a Two-Step ProcedureMasato Sumita, Kazuya SaitoJournal of Chemical Theory and Computation|December 2, 2015
CHARMM Force Field Parameters for Nitroalkanes and NitroarenesJeffery B Klauda, Bernard R BrooksJournal of Chemical Theory and Computation|December 2, 2015
TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range HybridsDenis Jacquemin, Eric A Perpète, Gustavo E Scuseria, et al.Journal of Chemical Theory and Computation|December 2, 2015
Beyond the Wade-Mingos Rules in Bare 10- and 12-Vertex Germanium Clusters: Transition States for Symmetry Breaking ProcessesR B King, I Silaghi-Dumitrescu, M M UţJournal of Chemical Theory and Computation|December 2, 2015
Efficiency and Accuracy of the Generalized Solvent Boundary Potential for Hybrid QM/MM Simulations: Implementation for Semiempirical HamiltoniansTobias Benighaus, Walter ThielJournal of Chemical Theory and Computation|December 2, 2015
Assessment of Density Functionals for Intramolecular Dispersion-Rich InteractionsTanja van MourikPageof 1,126