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Journal of Chemical Theory and Computation|November 29, 2017
Mechanical Unfolding of Macromolecules Coupled to Bond DissociationAriane Nunes-Alves, Guilherme Menegon ArantesJournal of Chemical Theory and Computation|December 22, 2017
The 3D Structure of Human DP Prostaglandin G-Protein-Coupled Receptor Bound to Cyclopentanoindole Antagonist, Predicted Using the DuplexBiHelix Modification of the GEnSeMBLE MethodVishnu Shankar, William A Goddard, Soo-Kyung Kim, et al.Journal of Chemical Theory and Computation|December 12, 2017
Local Hybrid Density Functional for InterfacesPedro Borlido, Miguel A L Marques, Silvana BottiJournal of Chemical Theory and Computation|December 13, 2017
Calculation of Magnetic Shielding Constants with meta-GGA Functionals Employing the Multipole-Accelerated Resolution of the Identity: Implementation and Assessment of Accuracy and EfficiencyKevin Reiter, Fabian Mack, Florian WeigendJournal of Chemical Theory and Computation|December 13, 2017
Quadratic Response Properties from TDDFT: Trials and TribulationsShane M Parker, Dmitrij Rappoport, Filipp FurcheJournal of Chemical Theory and Computation|December 13, 2017
Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic MoleculesVan Quan Vuong, Jissy Akkarapattiakal Kuriappan, Maximilian Kubillus, et al.Journal of Chemical Theory and Computation|December 2, 2017
On-the-Fly Computation of Frontal Orbitals in Density Matrix ExpansionsAnastasia Kruchinina, Elias Rudberg, Emanuel H RubenssonJournal of Chemical Theory and Computation|December 21, 2017
The Role of Interfacial Water in Protein-Ligand Binding: Insights from the Indirect Solvent Mediated Potential of Mean ForceDi Cui, Bin W Zhang, Nobuyuki Matubayasi, et al.Journal of Chemical Theory and Computation|December 22, 2017
The Interplay between Structural Stability and Plasticity Determines Mutation Profiles and Chaperone Dependence in Protein KinasesAntonella Paladino, Filippo Marchetti, Luca Ponzoni, et al.Journal of Chemical Theory and Computation|February 5, 2019
Two Conical Intersections Control Luminol ChemiluminescenceLing Yue, Ya-Jun LiuPageof 1,126