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Journal of Chemical Theory and Computation|November 22, 2015
Cooperating Dinitrogen and Phenyl Rotations in trans-Azobenzene PhotoisomerizationJosé A Gámez, Oliver Weingart, Axel Koslowski, et al.Journal of Chemical Theory and Computation|November 22, 2015
Performance of the SCC-DFTB Model for Description of Five-Membered Ring Carbohydrate Conformations: Comparison to Force Fields, High-Level Electronic Structure Methods, and ExperimentShahidul M Islam, Pierre-Nicholas RoyJournal of Chemical Theory and Computation|November 22, 2015
A Case Study of Truncated Electrostatics for Simulation of Polyelectrolyte Brushes on GPU AcceleratorsTrung Dac Nguyen, Jan-Michael Y Carrillo, Andrey V Dobrynin, et al.Journal of Chemical Theory and Computation|November 22, 2015
Consistent View of Protein Fluctuations from All-Atom Molecular Dynamics and Coarse-Grained Dynamics with Knowledge-Based Force-FieldMichal Jamroz, Modesto Orozco, Andrzej Kolinski, et al.Journal of Chemical Theory and Computation|November 22, 2015
Combination of Enveloping Distribution Sampling (EDS) of a Soft-Core Reference-State Hamiltonian with One-Step Perturbation to Predict the Effect of Side Chain Substitution on the Relative Stability of Right- and Left-Helical Folds of β-PeptidesZhixiong Lin, Wilfred F van GunsterenJournal of Chemical Theory and Computation|November 22, 2015
Self-Assembly of Triblock Janus Nanoparticle in NanotubeNoriyoshi Arai, Kenji Yausoka, Xiao Cheng ZengJournal of Chemical Theory and Computation|November 22, 2015
Analytical Gradients of Hartree-Fock Exchange with Density Fitting ApproximationsJonas Boström, Francesco Aquilante, Thomas Bondo Pedersen, et al.Journal of Chemical Theory and Computation|November 22, 2015
Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) MethodAlexander Gaenko, Theresa L Windus, Masha Sosonkina, et al.Journal of Chemical Theory and Computation|November 22, 2015
Assessment of a Nonlocal Correction Scheme to Semilocal Density Functional Theory MethodsAndreas HeßelmannJournal of Chemical Theory and Computation|November 22, 2015
Conical Intersection and Potential Energy Surface Features of a Model Retinal Chromophore: Comparison of EOM-CC and Multireference MethodsSamer Gozem, Anna I Krylov, Massimo OlivucciPageof 1,135