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Journal of Chemical Theory and Computation|December 3, 2021
Calculating Entropies of Large Molecules in Aqueous PhaseOliver J Conquest, Tanglaw Roman, Aleksei Marianov, et al.Journal of Chemical Theory and Computation|December 9, 2021
Optimized Magnesium Force Field Parameters for Biomolecular Simulations with Accurate Solvation, Ion-Binding, and Water-Exchange Properties in SPC/E, TIP3P-fb, TIP4P/2005, TIP4P-Ew, and TIP4P-DKara K Grotz, Nadine SchwierzJournal of Chemical Theory and Computation|December 9, 2021
Probing Interplays between Human XBP1u Translational Arrest Peptide and 80S RibosomeFrancesco Di Palma, Sergio Decherchi, Fátima Pardo-Avila, et al.Journal of Chemical Theory and Computation|December 9, 2021
Accelerating the Convergence of Self-Consistent Field Calculations Using the Many-Body ExpansionFrancisco Ballesteros, Ka Un LaoJournal of Chemical Theory and Computation|December 23, 2021
Influence of Charge Lipid Head Group Structures on Electric Double Layer PropertiesKlemen Bohinc, Mario Špadina, Jurij Reščič, et al.Journal of Chemical Theory and Computation|January 3, 2022
Fermi.jl: A Modern Design for Quantum ChemistryGustavo J R Aroeira, Matthew M Davis, Justin M Turney, et al.Journal of Chemical Theory and Computation|January 3, 2022
Incorporation of the Fermi-Amaldi Term into Direct Energy Kohn-Sham CalculationsDaisy J Dillon, David J TozerJournal of Chemical Theory and Computation|November 22, 2021
Accurate 57Fe Mössbauer Parameters from General Gaussian Basis SetsGerard Comas-Vilà, Pedro SalvadorJournal of Chemical Theory and Computation|November 18, 2021
Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional TheoryAleksandr O Lykhin, Donald G Truhlar, Laura GagliardiJournal of Chemical Theory and Computation|November 22, 2021
Coupling Natural Orbital Functional Theory and Many-Body Perturbation Theory by Using Nondynamically Correlated Canonical OrbitalsMauricio Rodríguez-Mayorga, Ion Mitxelena, Fabien Bruneval, et al.Pageof 1,140