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Journal of Chemical Theory and Computation|January 25, 2023
Rigid Base Biasing in Molecular Dynamics Enables Enhanced Sampling of DNA ConformationsAderik Voorspoels, Jocelyne Vreede, Enrico CarlonJournal of Chemical Theory and Computation|January 25, 2023
Spectroscopy from Machine Learning by Accurately Representing the Atomic Polar TensorPhilipp SchienbeinJournal of Chemical Theory and Computation|January 25, 2023
Transferability of the Electrostatic Parameters of the Polarizable Gaussian Multipole ModelShiji Zhao, Piotr Cieplak, Yong Duan, et al.Journal of Chemical Theory and Computation|January 25, 2023
Constructing Collective Variables Using Invariant Learned RepresentationsMartin Šípka, Andreas Erlebach, Lukáš GrajciarJournal of Chemical Theory and Computation|January 25, 2023
QDπ: A Quantum Deep Potential Interaction Model for Drug DiscoveryJinzhe Zeng, Yujun Tao, Timothy J Giese, et al.Journal of Chemical Theory and Computation|January 26, 2023
Relativistic Semistochastic Heat-Bath Configuration InteractionXubo Wang, Sandeep SharmaJournal of Chemical Theory and Computation|January 2, 2026
Why Variational Density Functional Theory Is More Accurate Than Time-Dependent Density Functional Theory for Certain "Difficult" Excited States?Vigneshwaran V, Swrangsar Basumatary, Chitralekha Beypi, et al.Journal of Chemical Theory and Computation|January 2, 2026
Unlocking High-Throughput Investigation of Transport Tunnels in Enzymes Using Coarse-Grained Simulation MethodsNishita Mandal, Jan A Stevens, Adolfo B Poma, et al.Journal of Chemical Theory and Computation|July 28, 2021
Assessing the G0W0Γ0(1) Approach: Beyond G0W0 with Hedin's Full Second-Order Self-Energy ContributionYanyong Wang, Patrick Rinke, Xinguo RenJournal of Chemical Theory and Computation|November 9, 2018
Brownian Dynamics Approach Including Explicit Atoms for Studying Ion Permeation and Substrate Translocation across NanoporesCarlos J F Solano, Jigneshkumar D Prajapati, Karunakar R Pothula, et al.Pageof 1,126