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Journal of Chemical Theory and Computation|December 8, 2015
Connecting Pauling and Mulliken ElectronegativitiesDavid R HerrickJournal of Chemical Theory and Computation|December 8, 2015
Variational Iterative Time Dependent Method for Eigenvalues and Eigenfunctions of the HamiltonianMarkus Saltzer, Eli PollakJournal of Chemical Theory and Computation|December 8, 2015
Histidine-Aromatic Interactions in Proteins and Protein-Ligand Complexes: Quantum Chemical Study of X-ray and Model StructuresEmilie Cauët, Marianne Rooman, René Wintjens, et al.Journal of Chemical Theory and Computation|December 8, 2015
Enzymatic Hydroxylation in p-Hydroxybenzoate Hydroxylase: A Case Study for QM/MM Molecular DynamicsHans Martin Senn, Stephan Thiel, Walter ThielJournal of Chemical Theory and Computation|December 8, 2015
Determination of Intermolecular Hydrogen Bonded Conformers of α-Aryloxypropanoic Acids Using Density Functional Theory Predictions of Vibrational Absorption and Vibrational Circular Dichroism SpectraJiangtao He, Prasad L PolavarapuJournal of Chemical Theory and Computation|December 8, 2015
Density-Functional-Based Determination of Vibrational Polarizabilities in Molecules within the Double-Harmonic Approximation: Derivation and ApplicationMark R Pederson, Tunna Baruah, Philip B Allen, et al.Journal of Chemical Theory and Computation|December 8, 2015
All-Electron Hybrid Density Functional Calculations on UFn and UCln (n = 1-6)Juan E Peralta, Enrique R Batista, Gustavo E Scuseria, et al.Journal of Chemical Theory and Computation|December 8, 2015
Frequency-Dependent Polarizabilities of Amino Acids as Calculated by an Electrostatic Interaction ModelThorsten Hansen, Lasse Jensen, Per-Olof Åstrand, et al.Journal of Chemical Theory and Computation|December 8, 2015
From Hydrophobic to Hydrophilic Solvation: An Application to Hydration of BenzenePim Schravendijk, Nico F A van der VegtJournal of Chemical Theory and Computation|December 8, 2015
Structural Determinants of Transmembrane β-BarrelsThemis LazaridisPageof 1,139