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Journal of Chemical Theory and Computation|November 25, 2015
Double-Hybrid Density Functionals Provide a Balanced Description of Excited (1)La and (1)Lb States in Polycyclic Aromatic HydrocarbonsLars Goerigk, Stefan GrimmeJournal of Chemical Theory and Computation|November 25, 2015
Hybrid Quantum and Classical Simulations of the Dihydrofolate Reductase Catalyzed Hydride Transfer Reaction on an Accurate Semi-Empirical Potential Energy SurfaceDvir Doron, Dan Thomas Major, Amnon Kohen, et al.Journal of Chemical Theory and Computation|November 25, 2015
Structures, Energetics, and IR Spectra of Monohydrated Inorganic Acids: Ab initio and DFT StudyMaciej Kołaski, Aleksey A Zakharenko, S Karthikeyan, et al.Journal of Chemical Theory and Computation|November 25, 2015
NH4(+) Resides Inside the Water 20-mer Cage As Opposed to H3O(+), Which Resides on the Surface: A First Principles Molecular Dynamics Simulation StudySoohaeng Yoo Willow, N Jiten Singh, Kwang S KimJournal of Chemical Theory and Computation|November 25, 2015
How Different Are Aromatic π Interactions from Aliphatic π Interactions and Non-π Stacking Interactions?Kwang S Kim, S Karthikeyan, N Jiten SinghJournal of Chemical Theory and Computation|November 25, 2015
Bipolar Reaction Path Hamiltonian Approach for Reactive Scattering ProblemsJeremy B Maddox, Bill PoirierJournal of Chemical Theory and Computation|November 25, 2015
On the Intramolecular Hydrogen Bond in Solution: Car-Parrinello and Path Integral Molecular Dynamics PerspectivePrzemyslaw Dopieralski, Charles L Perrin, Zdzislaw LatajkaJournal of Chemical Theory and Computation|November 25, 2015
Toward Reliable DFT Investigations of Mn-Porphyrins through CASPT2/DFT ComparisonMikael Kepenekian, Adrian Calborean, Valentina Vetere, et al.Journal of Chemical Theory and Computation|November 25, 2015
Assessment of Popular DFT and Semiempirical Molecular Orbital Techniques for Calculating Relative Transition State Energies and Kinetic Product Distributions in Enantioselective Organocatalytic ReactionsSebastian Schenker, Christopher Schneider, Svetlana B Tsogoeva, et al.Journal of Chemical Theory and Computation|November 25, 2015
Time-Reversible Velocity Predictors for Verlet Integration with Velocity-Dependent Right-Hand SideJiří Kolafa, Martin LísalPageof 1,139