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physics.chem-ph2026
An embedding method with constant potential boundary conditions
Lisa Hetzel, Martin Head-Gordon, Christopher J. Stein
We present a self-consistent field framework for finite embedded quantum-chemical clusters with constant potential boundary conditions. The coupling is realized through an energy-i…
physics.chem-ph2026
The BOS-TMC Dataset: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin States
Aaron G. Garrison, Jacob W. Toney, Tatiana Nikolaeva +3
We present the Boston Open-Shell Transition Metal Complex (BOS-TMC) dataset, a set of density functional theory (DFT) properties for 159k experimentally characterized mononuclear t…
physics.chem-ph2026
Investigating the Electrochemical Double Layer with Quantum-Chemical Simulations and Implicit Solvation Models
Alessandro Mangiameli, Christopher J. Stein
We assess the dielectrically consistent reference interaction site model (DRISM) as an implicit electrolyte framework for modeling the electrochemical double layer, and compare it…