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Journal of Chemical Theory and Computation|July 12, 2022
Efficient Integral-Direct Methods for Self-Consistent Reduced Density Matrix Functional Theory Calculations on Central and Graphics Processing UnitsY Lemke, J Kussmann, C OchsenfeldJournal of Chemical Theory and Computation|May 24, 2019
Mechanism of Graphene Formation via Detonation Synthesis: A DFTB Nanoreactor ApproachTingyu Lei, Wenping Guo, Qingya Liu, et al.Journal of Chemical Theory and Computation|October 13, 2021
Machine Learning-Assisted Hybrid ReaxFF SimulationsDundar E Yilmaz, William Hunter Woodward, Adri C T van DuinJournal of Chemical Theory and Computation|October 14, 2021
Activation of Abl1 Kinase Explored Using Well-Tempered Metadynamics Simulations on an Essential Dynamics Sampled PathBaswanth Oruganti, Ran FriedmanJournal of Chemical Theory and Computation|October 14, 2021
Simulation of Condensed-Phase Spectroscopy with Near-Term Digital Quantum ComputersChee-Kong Lee, Chang-Yu Hsieh, Shengyu Zhang, et al.Journal of Chemical Theory and Computation|April 11, 2022
Conformational Sampling for Transition State Searches on a Computational BudgetQiyuan Zhao, Hsuan-Hao Hsu, Brett M SavoieJournal of Chemical Theory and Computation|April 12, 2022
Graph-|Q⟩⟨C|, a Graph-Based Quantum/Classical Algorithm for Efficient Electronic Structure on Hybrid Quantum/Classical Hardware Systems: Improved Quantum Circuit Depth PerformanceJuncheng Harry Zhang, Srinivasan S IyengarJournal of Chemical Theory and Computation|April 28, 2022
Computation of the Protein Conformational Transition Pathway on Ligand Binding by Linear Response-Driven Molecular DynamicsRajat Punia, Gaurav GoelJournal of Chemical Theory and Computation|April 29, 2022
Density Functional Theory Perspective on the Nonlinear Response of Correlated Electrons across Temperature RegimesZhandos Moldabekov, Jan Vorberger, Tobias DornheimJournal of Chemical Theory and Computation|July 27, 2022
Fragment Localized Molecular OrbitalsTommaso Giovannini, Henrik KochPageof 1,126