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Journal of Chemical Theory and Computation|March 21, 2022
Fast and Accurate Quantum Mechanical Modeling of Large Molecular Systems Using Small Basis Set Hartree-Fock Methods Corrected with Atom-Centered PotentialsViki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A DiLabioJournal of Chemical Theory and Computation|March 23, 2022
Chelator-Based Parameterization of the 12-6-4 Lennard-Jones Molecular Mechanics Potential for More Realistic Metal Ion-Protein InteractionsPaulius Kantakevičius, Calvin Mathiah, Linus O Johannissen, et al.Journal of Chemical Theory and Computation|April 26, 2022
Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular SystemsMartina Stella, Kritam Thapa, Luigi Genovese, et al.Journal of Chemical Theory and Computation|April 19, 2022
System-Specific Separable Basis Based on Tucker Decomposition: Application to Density Functional CalculationsJeheon Woo, Woo Youn Kim, Sunghwan ChoiJournal of Chemical Theory and Computation|April 15, 2022
A Rigorous Method for Identifying a One-Dimensional Reaction Coordinate in Complex MoleculesShanshan Wu, Huiyu Li, Ao MaJournal of Chemical Theory and Computation|April 11, 2022
Ab Initio Linear-Response Approach to Vibro-Polaritons in the Cavity Born-Oppenheimer ApproximationJohn Bonini, Johannes FlickJournal of Chemical Theory and Computation|April 14, 2022
Semiclassical Real-Time Nuclear-Electronic Orbital Dynamics for Molecular Polaritons: Unified Theory of Electronic and Vibrational Strong CouplingsTao E Li, Zhen Tao, Sharon Hammes-SchifferJournal of Chemical Theory and Computation|September 5, 2018
Resonance State Method for Electron Injection in Dye Sensitized Solar CellsDavid Sulzer, Koji YasudaJournal of Chemical Theory and Computation|September 26, 2018
State-Averaged Pair Natural Orbitals for Excited States: A Route toward Efficient Equation of Motion Coupled-ClusterChong Peng, Marjory C Clement, Edward F ValeevJournal of Chemical Theory and Computation|September 26, 2018
TopScore: Using Deep Neural Networks and Large Diverse Data Sets for Accurate Protein Model Quality AssessmentDaniel Mulnaes, Holger GohlkePageof 1,140