Showing 1–11 of 11 results
/ Date/ Name
Sep 30, 2025Towards A Transferable Acceleration Method for Density Functional TheoryMar 14, 2026The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry projectDec 1, 2025Accelerated Machine Learning Force Field for Predicting Thermal Conductivity of Organic LiquidsApr 15, 2024Enhancing GPU-acceleration in the Python-based Simulations of Chemistry FrameworkApr 25, 2025A Unified Predictive and Generative Solution for Liquid Electrolyte FormulationJan 20, 2026Multi-objective fluorescent molecule design with a data-physics dual-driven generative frameworkApr 10, 2024A predictive machine learning force field framework for liquid electrolyte developmentNov 23, 2025Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU AccelerationOct 17, 2021Non-collinear density functional theoryJun 7, 2025Enhancing PySCF-based Quantum Chemistry Simulations with Modern Hardware, Algorithms, and Python ToolsDec 24, 2025AInsteinBench: Benchmarking Coding Agents on Scientific Repositories