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Journal of Chemical Theory and Computation|September 12, 2019
Hybrid Distributed/Shared Memory Model for the RI-MP2 Method in the Fragment Molecular Orbital FrameworkBuu Q Pham, Mark S GordonJournal of Chemical Theory and Computation|September 12, 2019
Photoelectron Spectroscopy of Molecules Beyond the Electric Dipole ApproximationIulia Emilia Brumboiu, Olle Eriksson, Patrick NormanJournal of Chemical Theory and Computation|September 14, 2019
Locating Minimum Energy Crossings of Different Spin States Using the Fragment Molecular Orbital MethodDanil S Kaliakin, Dmitri G Fedorov, Yuri Alexeev, et al.Journal of Chemical Theory and Computation|September 19, 2019
Physiochemical Effects of Nanoparticles on Cell Nuclear Complex Pore Transport: A Coarse-Grained Computational ModelLiuyang Zhang, Matthew D Becton, Ning Liu, et al.Journal of Chemical Theory and Computation|May 6, 2015
Identification of protein-ligand binding sites by the level-set variational implicit-solvent approachZuojun Guo, Bo Li, Li-Tien Cheng, et al.Journal of Chemical Theory and Computation|August 26, 2025
Anharmonic Adsorption Free Energies and Apparent Activation Barriers for Mobile Reactants Based on Molecular Dynamics SimulationsPhilipp N PlessowJournal of Chemical Theory and Computation|August 26, 2025
A Density-Based Approach to Decompose Interaction Energies and Generate Descriptors in Periodic SystemsGrzegorz Niedzielski, James G M HooperJournal of Chemical Theory and Computation|August 27, 2025
Implicit Electronic Polarization via Charge Scaling in Amber OLx Nucleic Acid Force Fields Improves Ion Pairing without Backbone ReparametrizationJulie Puyo-Fourtine, Marie Zgarbová, Laetitia Kantin, et al.Journal of Chemical Theory and Computation|August 24, 2025
Flexible Docking of Cyclic Peptides to Proteins Using CABS-dockMateusz Zalewski, Aleksandra Badaczewska-Dawid, Sebastian KmiecikJournal of Chemical Theory and Computation|August 25, 2025
Introducing Virtual Points in Equivariant Networks by Extending Atom Representation for Effective PredictionBumju Kwak, Jeonghee JoPageof 1,126