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Journal of Chemical Theory and Computation|April 15, 2025
Calculating Bond Capacities by Linear Response MethodsJonas E S Mikkelsen, Frank JensenJournal of Chemical Theory and Computation|April 14, 2025
Excited-State Absorption: Reference Oscillator Strengths, Wave Function, and TDDFT BenchmarksJakub Širůček, Boris Le Guennic, Yann Damour, et al.Journal of Chemical Theory and Computation|May 5, 2025
Catching CRISPR-Cas9 in ActionYingjie Chen, Yuanhao Li, Penghai Li, et al.Journal of Chemical Theory and Computation|March 29, 2025
Revisiting Many-Body Interaction Heat Current and Thermal Conductivity Calculations Using the Moment Tensor Potential/LAMMPS InterfaceSiu Ting Tai, Chen Wang, Ruihuan Cheng, et al.Journal of Chemical Theory and Computation|March 28, 2025
Reaction Mechanism Path Sampling Based on Parallel Cascade Selection QM/MM Molecular Dynamics Simulation: PaCS-QLian Duan, Kowit Hengphasatporn, Ryuhei Harada, et al.Journal of Chemical Theory and Computation|March 30, 2025
Dynamic Programming for Chain Propagator Computation of Branched Block Copolymers in Polymer Field Theory SimulationsDaeseong Yong, Jaeup U KimJournal of Chemical Theory and Computation|June 18, 2025
Combining Fast Exploration with Accurate Reweighting in the OPES-eABF Hybrid Sampling MethodAndreas Hulm, Robert P Schiller, Christian OchsenfeldJournal of Chemical Theory and Computation|June 2, 2025
Accuracies of the One-Electron and On-Top Two-Electron Densities Obtained with the Full Configuration-Interaction Employing Commonly Used Basis SetsFilip Pra̧tnicki, Krzysztof StrasburgerJournal of Chemical Theory and Computation|June 2, 2025
MSBack: Multiscale Backmapping of Highly Coarse-Grained Proteins Using Constrained DiffusionCurt Waltmann, Yihang Wang, Chengxi Yang, et al.Journal of Chemical Theory and Computation|June 2, 2025
Physical Prior Mean-Driven Bayesian Committee Molecular Dynamics (BCMD): From Born-Oppenheimer Dynamics to Curvature-Guided Non-Adiabatic DynamicsChong Teng, Junwei Lucas BaoPageof 1,126