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Journal of Chemical Theory and Computation|June 3, 2025
Probing Rate-Dependent Liquid Shear Viscosity Using Combined Machine Learning and Nonequilibrium Molecular DynamicsHongyu Gao, Minghe Zhu, Jia Ma, et al.Journal of Chemical Theory and Computation|June 4, 2025
Using Matrix-Free Tensor-Network Optimizations To Construct a Reduced-Scaling and Robust Second-Order Mo̷ller-Plesset TheoryKarl Pierce, Miguel MoralesJournal of Chemical Theory and Computation|May 29, 2025
Multi-Level Coupled-Cluster Description of Crystal Lattice EnergiesKrystyna Syty, Grzegorz Czekało, Khanh Ngoc Pham, et al.Journal of Chemical Theory and Computation|May 28, 2025
MA(R/S)TINI 3: An Enhanced Coarse-Grained Force Field for Accurate Modeling of Cyclic Peptide Self-Assembly and Membrane InteractionsAlfonso Cabezón, Rebeca Garcia-Fandino, Ángel PiñeiroJournal of Chemical Theory and Computation|June 5, 2025
Transferability of Data Sets between Machine-Learned Interatomic Potential AlgorithmsSamuel P Niblett, Panagiotis Kourtis, Ioan-Bogdan Magdău, et al.Journal of Chemical Theory and Computation|May 20, 2025
Expectation-Maximization-Based Optimization of Neural Quantum States for Ab Initio Quantum ChemistryShen Fang, Hongkun Dou, Zeyu Li, et al.Journal of Chemical Theory and Computation|May 15, 2025
Accurate Prediction of Open-Circuit Voltages of Lithium-Ion Batteries via Delta LearningWai Yuet Chiu, Chongzhi Zhang, Rongzhi Gao, et al.Journal of Chemical Theory and Computation|May 15, 2025
Computing Excited States of Molecules Using Normalizing FlowsYahya Saleh, Álvaro Fernández Corral, Emil Vogt, et al.Journal of Chemical Theory and Computation|May 13, 2025
Transcorrelated Theory with PseudopotentialsKristoffer Simula, Evelin Martine Corvid Christlmaier, Maria-Andreea Filip, et al.Journal of Chemical Theory and Computation|May 13, 2025
Data-Driven Kinetic Reaction Networks for Separation ChemistryJiyoung Lee, Logan J Augustine, Graeme Henkelman, et al.Pageof 1,126