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Journal of Chemical Theory and Computation|November 20, 2015
Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed HamiltonianA Eugene DePrince, C David SherrillJournal of Chemical Theory and Computation|November 20, 2015
Computational Studies of Bridging Structures and Isomerism in Substituted DisilynesLukasz M Serafin, Mark M Law, Tanja van MourikJournal of Chemical Theory and Computation|November 20, 2015
Parameters for Molecular Dynamics Simulations of Manganese-Containing MetalloproteinsRui P P Neves, Sérgio F Sousa, Pedro A Fernandes, et al.Journal of Chemical Theory and Computation|November 20, 2015
Hydration Free Energies of Multifunctional Nitroaromatic CompoundsAlauddin Ahmed, Stanley I SandlerJournal of Chemical Theory and Computation|November 20, 2015
Rapid Conformational Fluctuations of Disordered HIV-1 Fusion Peptide in SolutionTom Venken, Arnout Voet, Marc De Maeyer, et al.Journal of Chemical Theory and Computation|November 20, 2015
Comparison of Molecular and Primitive Solvent Models for Electrical Double Layers in NanochannelsJonathan W Lee, Jeremy A Templeton, Kranthi K Mandadapu, et al.Journal of Chemical Theory and Computation|November 20, 2015
Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe(2.)David Semrouni, William C Isley, Carine Clavaguéra, et al.Journal of Chemical Theory and Computation|November 20, 2015
On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical DescriptorCiro A Guido, Pietro Cortona, Benedetta Mennucci, et al.Journal of Chemical Theory and Computation|November 20, 2015
Boranil and Related NBO Dyes: Insights From TheorySiwar Chibani, Azzam Charaf-Eddin, Boris Le Guennic, et al.Journal of Chemical Theory and Computation|November 20, 2015
From Atoms to Fullerene: Stochastic Surface Walking Solution for Automated Structure Prediction of Complex MaterialXiao-Jie Zhang, Cheng Shang, Zhi-Pan LiuPageof 1,135