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Journal of Chemical Theory and Computation|April 13, 2023
Geometric Deep Learning for Molecular Crystal Structure PredictionMichael Kilgour, Jutta Rogal, Mark TuckermanJournal of Chemical Theory and Computation|April 14, 2023
Constant Potential and Constrained Charge Ensembles for Simulations of Conductive ElectrodesShern R Tee, Debra J SearlesJournal of Chemical Theory and Computation|April 17, 2023
O-O Bond Formation and Oxygen Release in Photosystem II Are Enhanced by Spin-Exchange and Synergetic Coordination InteractionsXitong Song, Binju WangJournal of Chemical Theory and Computation|April 6, 2023
Energy Component Analysis for Electronically Excited States of Molecules: Why the Lowest Excited State Is Not Always the HOMO/LUMO TransitionPatrick Kimber, Felix PlasserJournal of Chemical Theory and Computation|April 5, 2023
An Affordable Topography-Based Protocol for Assigning a Residue's Character on a Hydropathy (PARCH) ScaleJingjing Ji, Britnie Carpentier, Arindam Chakraborty, et al.Journal of Chemical Theory and Computation|April 11, 2023
Automated Active Space Selection with Dipole MomentsBenjamin W Kaufold, Nithin Chintala, Pratima Pandeya, et al.Journal of Chemical Theory and Computation|April 20, 2023
New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin StatesYinan Shu, Linyao Zhang, Dihua Wu, et al.Journal of Chemical Theory and Computation|April 24, 2023
Site-Averaged Ab Initio Kinetics: Importance Learning for Multistep Reactions on Amorphous SupportsArmin Shayesteh Zadeh, Salman A Khan, Craig Vandervelden, et al.Journal of Chemical Theory and Computation|April 17, 2023
Transfer Learning Facilitates the Prediction of Polymer-Surface Adhesion StrengthJiale Shi, Fahed Albreiki, Yamil J Colón, et al.Journal of Chemical Theory and Computation|April 18, 2023
Effect of Initial Conditions Sampling on Surface Hopping Simulations in the Ultrashort and Picosecond Time Range. Azomethane Photodissociation as a Case StudyCarlotta Pieroni, Filippo Becuzzi, Luigi Creatini, et al.Pageof 1,140