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Journal of Chemical Theory and Computation|January 31, 2020
Controlling Structural Bias in Intrinsically Disordered Proteins Using Solution Space ScanningAlex S Holehouse, Shahar SukenikJournal of Chemical Theory and Computation|January 31, 2020
Spectroscopy of Vibronically Coupled and Duschinskcally Rotated Polyatomic MoleculesMohamad ToutounjiJournal of Chemical Theory and Computation|January 31, 2020
Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella SamplingAhmadreza Rahbari, Remco Hens, Othonas A Moultos, et al.Journal of Chemical Theory and Computation|January 31, 2020
Identification of Druggable Kinase Target Conformations Using Markov Model Metastable States Analysis of apo-AblFabian Paul, Yilin Meng, Benoît RouxJournal of Chemical Theory and Computation|February 28, 2020
Robust, Accurate, and Efficient: Quantum Embedding Using the Huzinaga Level-Shift Projection Operator for Complex SystemsDaniel S Graham, Xuelan Wen, Dhabih V Chulhai, et al.Journal of Chemical Theory and Computation|February 28, 2020
Divergence of Many-Body Perturbation Theory for Noncovalent Interactions of Large MoleculesBrian D Nguyen, Guo P Chen, Matthew M Agee, et al.Journal of Chemical Theory and Computation|April 1, 2020
Variational Density Fitting with a Krylov Subspace MethodJesús N Pedroza-Montero, José Luis Morales, Gerald Geudtner, et al.Journal of Chemical Theory and Computation|April 1, 2020
Excitons in Solids from Periodic Equation-of-Motion Coupled-Cluster TheoryXiao Wang, Timothy C BerkelbachJournal of Chemical Theory and Computation|July 14, 2021
Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)Dirk Bakowies, O Anatole von LilienfeldJournal of Chemical Theory and Computation|July 15, 2021
Efficient Search for Energetically Favorable Molecular Conformations against Metastable States via Gray-Box OptimizationKei Terayama, Masato Sumita, Michio Katouda, et al.Pageof 1,126