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Journal of Chemical Theory and Computation|December 1, 2015
Merging Implicit with Explicit Solvent Simulations: Polyethylene GlycolAlok Juneja, Jorge Numata, Lennart Nilsson, et al.Journal of Chemical Theory and Computation|December 1, 2015
Eigenspace Update for Molecular Geometry Optimization in Nonredundant Internal CoordinateWenkel Liang, Haitao Wang, Jane Hung, et al.Journal of Chemical Theory and Computation|December 1, 2015
On the Performances of the M06 Family of Density Functionals for Electronic Excitation EnergiesDenis Jacquemin, Eric A Perpète, Ilaria Ciofini, et al.Journal of Chemical Theory and Computation|December 1, 2015
Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark StudiesMalgorzata Biczysko, Pawel Panek, Giovanni Scalmani, et al.Journal of Chemical Theory and Computation|December 1, 2015
Ball-and-Stick Local Elevation Umbrella Sampling: Molecular Simulations Involving Enhanced Sampling within Conformational or Alchemical Subspaces of Low Internal Dimensionalities, Minimal Irrelevant Volumes, and Problem-Adapted GeometriesHalvor S Hansen, Philippe H HünenbergerJournal of Chemical Theory and Computation|December 1, 2015
Solving the Independent-Particle Model via Nonunitary Transformation Based on Variational Coupled Cluster SinglesJozef Noga, Ján ŠimunekJournal of Chemical Theory and Computation|December 1, 2015
Multiple Solutions to the Single-Reference CCSD Equations for NiHNicholas J Mayhall, Krishnan RaghavachariJournal of Chemical Theory and Computation|December 1, 2015
Benchmark Calculations of Absolute Reduction Potential of Ferricinium/Ferrocene Couple in Nonaqueous SolutionsMansoor Namazian, Ching Yeh Lin, Michelle L CooteJournal of Chemical Theory and Computation|December 1, 2015
Exchange Often and Properly in Replica Exchange Molecular DynamicsDaniel J Sindhikara, Daniel J Emerson, Adrian E RoitbergJournal of Chemical Theory and Computation|December 1, 2015
Calculation of One- and Two-Photon Absorption Spectra of Thiolated Gold Nanoclusters using Time-Dependent Density Functional TheoryPaul N Day, Kiet A Nguyen, Ruth PachterPageof 1,139