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Journal of Chemical Theory and Computation|July 21, 2025
Reducing the Sampling Complexity of Energy Estimation in Quantum Many-Body Systems Using Empirical Variance InformationAlexander Gresch, Uğur Tepe, Martin KlieschJournal of Chemical Theory and Computation|July 18, 2025
A Collective Variable for Controlling Occupation in Flexible Confined VolumesKonstantin Stracke, Babak Farhadi Jahromi, Guido H Clever, et al.Journal of Chemical Theory and Computation|July 11, 2025
An Improved Virtual Orbital Driven Similarity Renormalization Group Approach for Core-Ionized and Core-Excited StatesMeng Huang, Francesco A EvangelistaJournal of Chemical Theory and Computation|July 22, 2025
Predicting Solid-Liquid Interfacial Free Energy with Realistic Interfacial Density Wave AmplitudesYa-Shen Wang, Zun Liang, Yang YangJournal of Chemical Theory and Computation|July 17, 2025
Extending the Projection-Based Embedding Technique to Open-Shell Systems Using the Huzinaga EquationBence Hégely, Mihály KállayJournal of Chemical Theory and Computation|July 2, 2025
Real-Space Methods for Ab Initio Modeling of Surfaces and Interfaces under External Potential BiasKartick Ramakrishnan, Gopalakrishnan Sai Gautam, Phani MotamarriJournal of Chemical Theory and Computation|July 2, 2025
Relevant, Hidden, and Frustrated Information in High-Dimensional Analyses of Complex Dynamical Systems with Internal NoiseChiara Lionello, Matteo Becchi, Simone Martino, et al.Journal of Chemical Theory and Computation|July 2, 2025
Enhanced Krylov Methods for Molecular Hamiltonians: Reduced Memory Cost and Complexity Scaling via Tensor HypercontractionYu Wang, Maxine Luo, Matthias Reumann, et al.Journal of Chemical Theory and Computation|July 2, 2025
Quantum Chemistry Density Matrix Renormalization Group in the Discrete Variable RepresentationBing Gu, Jiajun Ren, Junzhe ZhangJournal of Chemical Theory and Computation|July 5, 2025
Permutationally Invariant Fourier Series for Accurate and Robust Data-Driven Many-Body PotentialsXuanyu Zhu, Francesco PaesaniPageof 1,140