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Journal of Chemical Theory and Computation|November 22, 2015
Mechanisms for Solvatochromic Shifts of Free-Base Porphine Studied with Polarizable Continuum Models and Explicit Solute-Solvent InteractionsRyoichi Fukuda, Masahiro EharaJournal of Chemical Theory and Computation|November 22, 2015
Interfacial States in Donor-Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene JunctionsKakali Sen, Rachel Crespo-Otero, Oliver Weingart, et al.Journal of Chemical Theory and Computation|November 22, 2015
An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor-Acceptor Dye Assisted by Resonance Raman SpectroscopyStephan Kupfer, Julien Guthmuller, Leticia GonzálezJournal of Chemical Theory and Computation|November 22, 2015
Cluster-Continuum Calculations of Hydration Free Energies of Anions and Group 12 Divalent CationsDemian Riccardi, Hao-Bo Guo, Jerry M Parks, et al.Journal of Chemical Theory and Computation|November 22, 2015
Cardiolipin Models for Molecular Simulations of Bacterial and Mitochondrial MembranesThomas Lemmin, Christophe Bovigny, Diane Lançon, et al.Journal of Chemical Theory and Computation|November 22, 2015
Performance of the EOMIP-CCSD(2) Method for Determining the Structure and Properties of Doublet Radicals: A Benchmark InvestigationAchintya Kumar Dutta, Nayana Vaval, Sourav PalJournal of Chemical Theory and Computation|November 22, 2015
Bonding in Sulfur-Oxygen Compounds-HSO/SOH and SOO/OSO: An Example of Recoupled Pair π BondingBeth A Lindquist, Tyler Y Takeshita, David E Woon, et al.Journal of Chemical Theory and Computation|November 22, 2015
AM1 Specific Reaction Parameters for Reactions of Hydroxide Ion with Halomethanes in Complex Environments: Development and TestingShuai Liang, Adrian E RoitbergJournal of Chemical Theory and Computation|November 22, 2015
Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster MethodsSamer Gozem, Federico Melaccio, Roland Lindh, et al.Journal of Chemical Theory and Computation|November 22, 2015
Interaction of Nucleic Acid Bases with the Au(111) SurfaceMarta Rosa, Stefano Corni, Rosa Di FelicePageof 1,135