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Journal of Chemical Theory and Computation|December 8, 2015
Exploring the Essential Dynamics of B-DNAAlberto Pérez, José Ramón Blas, Manuel Rueda, et al.Journal of Chemical Theory and Computation|December 8, 2015
Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. SerotoninGiuliano Alagona, Caterina Ghio, Peter I NagyJournal of Chemical Theory and Computation|December 8, 2015
A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller-Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational EnergiesRobert A DiStasio, Yousung Jung, Martin Head-GordonJournal of Chemical Theory and Computation|December 8, 2015
Molecular Dynamics Study of a Surfactant Monolayer Adsorbed at the Air/Water InterfaceJnanojjal Chanda, Sanjoy BandyopadhyayJournal of Chemical Theory and Computation|December 8, 2015
The Interaction of Coinage Metal Clusters with the MgO(100) SurfaceGiovanni Barcaro, Alessandro FortunelliJournal of Chemical Theory and Computation|December 8, 2015
Intrinsic Carbon-Carbon Bond Reactivity at the Manganese Center of Oxalate Decarboxylase from Density Functional TheoryChristopher H Chang, Nigel G J RichardsJournal of Chemical Theory and Computation|December 8, 2015
Improving the QM/MM Description of Chemical Processes: A Dual Level Strategy To Explore the Potential Energy Surface in Very Large SystemsSergio Martí, Vicente Moliner, Iñaki TuñónJournal of Chemical Theory and Computation|December 8, 2015
Theoretical Study of the Interaction between the Guanidinium Cation and Chloride and Sulfate AnionsIsabel Rozas, Paul E KrugerJournal of Chemical Theory and Computation|December 9, 2015
Water Freezing and Ice MeltingEdyta Małolepsza, Tom KeyesJournal of Chemical Theory and Computation|December 9, 2015
Improving the Accuracy of the Charge Transfer Integrals Obtained by Coupled Cluster Theory, MBPT(2), and TDDFTAnton Pershin, Péter G SzalayPageof 1,139