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Journal of Chemical Theory and Computation|January 21, 2021
Molecular Dynamics Characterization of Dielectron Hydration in Liquid Water with Unique Double Proton TransfersLiang Gao, Liang Zhang, Qiang Fu, et al.Journal of Chemical Theory and Computation|March 4, 2021
Discovering Collective Variables of Molecular Transitions via Genetic Algorithms and Neural NetworksFerry Hooft, Alberto Pérez de Alba Ortíz, Bernd EnsingJournal of Chemical Theory and Computation|January 29, 2021
Nonadiabatic Dynamics at Metal Surfaces: Fewest Switches Surface Hopping with Electronic RelaxationZuxin Jin, Joseph E SubotnikJournal of Chemical Theory and Computation|January 29, 2021
Origin of the Surprising Mechanical Stability of Kinesin's Neck Coiled CoilShu-Xia Liu, Gang Lü, Hui Zhang, et al.Journal of Chemical Theory and Computation|February 2, 2021
Variational Method for Networkwide Analysis of Relative Ligand Binding Free Energies with Loop Closure and Experimental ConstraintsTimothy J Giese, Darrin M YorkJournal of Chemical Theory and Computation|February 3, 2021
Insights into G-Quadruplex-Hemin Dynamics Using Atomistic Simulations: Implications for Reactivity and FoldingPetr Stadlbauer, Barira Islam, Michal Otyepka, et al.Journal of Chemical Theory and Computation|December 13, 2021
Stochastic Generalized Active Space Self-Consistent Field: Theory and ApplicationOskar Weser, Kai Guther, Khaldoon Ghanem, et al.Journal of Chemical Theory and Computation|December 16, 2021
BH9, a New Comprehensive Benchmark Data Set for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness PotentialsViki Kumar Prasad, Zhipeng Pei, Simon Edelmann, et al.Journal of Chemical Theory and Computation|December 20, 2021
Hyperfine Coupling Constants in Local Exact Two-Component TheoryYannick J Franzke, Jason M YuJournal of Chemical Theory and Computation|December 20, 2021
Capturing Individual Hydrogen Bond Strengths in Ices via Periodic Local Vibrational Mode Theory: Beyond the Lattice Energy PictureSadisha Nanayakkara, Yunwen Tao, Elfi KrakaPageof 1,140