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Journal of Chemical Theory and Computation|December 1, 2015
Sorting Out the Relative Contributions of Electrostatic Polarization, Dispersion, and Hydrogen Bonding to Solvatochromic Shifts on Vertical Electronic Excitation EnergiesAleksandr V Marenich, Christopher J Cramer, Donald G TruhlarJournal of Chemical Theory and Computation|December 1, 2015
Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model ChemistriesI M Alecu, Jingjing Zheng, Yan Zhao, et al.Journal of Chemical Theory and Computation|December 1, 2015
Ab Initio Study of Water Polarization in the Hydration Shell of Aqueous Hydroxide: Comparison between Polarizable and Nonpolarizable Water ModelsDenis Bucher, Angus Gray-Weale, Serdar KuyucakJournal of Chemical Theory and Computation|December 1, 2015
Quantum Mechanical and Quantum Mechanical/Molecular Mechanical Studies of the Iron-Dioxygen Intermediates and Proton Transfer in Superoxide ReductasePatrick H-L Sit, Agostino Migliore, Ming-Hsun Ho, et al.Journal of Chemical Theory and Computation|December 1, 2015
A Stochastic Algorithm for the Isobaric-Isothermal Ensemble with Ewald Summations for All Long Range ForcesMichele Di Pierro, Ron Elber, Benedict LeimkuhlerJournal of Chemical Theory and Computation|December 1, 2015
A Collective Variable for the Efficient Exploration of Protein Beta-Sheet Structures: Application to SH3 and GB1Fabio Pietrucci, Alessandro LaioJournal of Chemical Theory and Computation|December 1, 2015
Peptide Partitioning and Folding into Lipid BilayersJakob P Ulmschneider, Jacques P F Doux, J Antoinette Killian, et al.Journal of Chemical Theory and Computation|December 1, 2015
All-Electron Scalar Relativistic Basis Sets for the LanthanidesDimitrios A Pantazis, Frank NeeseJournal of Chemical Theory and Computation|December 1, 2015
Quantitative Assessment of Electrostatic Embedding in Density Functional Theory Calculations of Biomolecular SystemsJ-L Fattebert, R J Law, B Bennion, et al.Journal of Chemical Theory and Computation|December 1, 2015
Solvent Dependence of (14)N Nuclear Magnetic Resonance Chemical Shielding Constants as a Test of the Accuracy of the Computed Polarization of Solute Electron Densities by the SolventRaphael F Ribeiro, Aleksandr V Marenich, Christopher J Cramer, et al.Pageof 1,139