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Journal of Chemical Theory and Computation|November 27, 2015
Validity of the Extended Koopmans' TheoremMatthias ErnzerhofJournal of Chemical Theory and Computation|November 27, 2015
Tightened Lieb-Oxford Bound for Systems of Fixed Particle NumberMariana M Odashima, K Capelle, S B TrickeyJournal of Chemical Theory and Computation|November 27, 2015
Structure Dependence of Hyperpolarizability in Octopolar MoleculesC Cardoso, P E Abreu, F NogueiraJournal of Chemical Theory and Computation|November 27, 2015
AM05 Density Functional Applied to the Water Molecule, Dimer, and Bulk LiquidAnn E Mattsson, Thomas R MattssonJournal of Chemical Theory and Computation|November 27, 2015
Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the PerplexedJohn P Perdew, Adrienn Ruzsinszky, Lucian A Constantin, et al.Journal of Chemical Theory and Computation|November 27, 2015
Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent ModelDevleena Shivakumar, Yuqing Deng, Benoît RouxJournal of Chemical Theory and Computation|November 27, 2015
Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field ImplementationIvan S Ufimtsev, Todd J MartinezJournal of Chemical Theory and Computation|November 27, 2015
Robust and Reliable Multilevel Minimization of the Kohn-Sham EnergyBranislav Jansík, Stinne Høst, Mikael P Johansson, et al.Journal of Chemical Theory and Computation|November 27, 2015
Transferable Coarse-Grained Models for Ionic LiquidsYanting Wang, Shulu Feng, Gregory A VothJournal of Chemical Theory and Computation|November 27, 2015
Conformational Motions of HIV-1 Protease Identified Using Reversible Digitally Filtered Molecular DynamicsAdrian P Wiley, Sarah L Williams, Jonathan W EssexPageof 1,139