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Journal of Chemical Theory and Computation|July 4, 2025
An Extended Energy-Biased Aggregation-Volume-Bias Monte Carlo (EB-AVBMC) Method for Nucleation Simulation of a Reactive Water PotentialAnthony Val Canillas Camposano, Even Marius Nordhagen, Anders Malthe-So̷renssen, et al.Journal of Chemical Theory and Computation|July 3, 2025
Accurate Yet Affordable: An Integrated Tool for the Simulation of Criegee Intermediates via Pisa Composite Schemes and Localized CorrectionsLuigi Crisci, Federico Lazzari, Vincenzo BaroneJournal of Chemical Theory and Computation|July 3, 2025
clusttraj: A Solvent-Informed Clustering Tool for Molecular ModelingRafael Bicudo Ribeiro, Henrique Musseli CezarJournal of Chemical Theory and Computation|July 24, 2025
Long-Range Redox and Water Activation at Metal-Water Interfaces with Ferroelectric OrderingArthur Hagopian, Jean-Sébastien Filhol, Tobias BinningerJournal of Chemical Theory and Computation|June 26, 2025
Basis-Discretized Surface Hopping for Auger ProcessesXuhui Xu, Shriya Gumber, Oleg V Prezhdo, et al.Journal of Chemical Theory and Computation|June 26, 2025
Toward Using Matrix-free Tensor Decompositions to Systematically Improve Approximate Tensor-NetworksKarl PierceJournal of Chemical Theory and Computation|June 26, 2025
Twin-Space Representation of Classical Mapping Model in the Constraint Phase Space Representation: Numerically Exact Approach to Open Quantum SystemsJiaji Zhang, Jian Liu, Lipeng ChenJournal of Chemical Theory and Computation|June 30, 2025
An Efficient Exciton Coupling Scheme Based on Simplified Time-Dependent Density Functional TheoryMike Pauls, Jan Kubelka, Francesca Plückhahn, et al.Journal of Chemical Theory and Computation|June 27, 2025
A Practical Framework for Simulating Time-Resolved Spectroscopy Based on a Real-Time Dyson ExpansionCian C Reeves, Michael Kurniawan, Yuanran Zhu, et al.Journal of Chemical Theory and Computation|June 29, 2025
Exploring Metastable States along UUCG Unfolding Pathway Using Drude Force FieldDiship Srivastava, Shreya Mukherjee, Niladri PatraPageof 1,140