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physics.chem-ph2026
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
physics.chem-ph2026
Solvation Lies Within: Simulating Condensed-Phase Properties from Local Electronic Structures
Kasper F. Schaltz, Jonas Greiner, Filippo Lipparini +1
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such response…