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Journal of Chemical Theory and Computation|April 25, 2020
Range-Separated Density-Functional Theory in Combination with the Random Phase Approximation: An Accuracy BenchmarkAndrea Kreppel, Daniel Graf, Henryk Laqua, et al.Journal of Chemical Theory and Computation|April 25, 2020
Reduced-Order Modeling Approach for Electron Transport in Molecular JunctionsWeiqi Chu, Xiantao LiJournal of Chemical Theory and Computation|April 21, 2020
Polarizable Molecular Dynamics Simulations of Two c-kit Oncogene Promoter G-Quadruplexes: Effect of Primary and Secondary Structure on Loop and Ion SamplingAlexa M Salsbury, Tanner J Dean, Justin A LemkulJournal of Chemical Theory and Computation|April 21, 2020
Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFTKhadiza Begam, Srijana Bhandari, Buddhadev Maiti, et al.Journal of Chemical Theory and Computation|September 7, 2021
A Martini Coarse Grained Model of Citrate-Capped Gold Nanoparticles Interacting with Lipid BilayersSebastian Salassi, Lucrezia Caselli, Jacopo Cardellini, et al.Journal of Chemical Theory and Computation|September 7, 2021
Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of PHF6 Peptide of Tau ProteinViet Hoang Man, Xibing He, Jie Gao, et al.Journal of Chemical Theory and Computation|September 18, 2025
Introducing the Coupled-Cluster Theory to the Amorphous World of Liquids and Their Thermodynamic SimulationsCtirad ČervinkaJournal of Chemical Theory and Computation|September 19, 2025
Molecular Mechanism of ATP Hydrolysis Catalyzed by p97: A QM/MM StudyJudit Katalin Szántó, Andreas Hulm, Christian OchsenfeldJournal of Chemical Theory and Computation|September 17, 2025
Individual and Cooperative Superexchange Enhancement in CupratesTonghuan Jiang, Nikolay A Bogdanov, Ali Alavi, et al.Journal of Chemical Theory and Computation|September 15, 2025
Understanding Electronic Excitations Between Single Determinants with Occupied-Virtual Orbitals for Chemical ValenceHengyuan Shen, Nicola Bogo, Christopher J Stein, et al.Pageof 1,140