6 papers
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…
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…
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…
An improved guess for the variational calculation of charge-transfer excitations in large systems
Nicola Bogo, Zeyi Zhang, Martin Head-Gordon +1
Charge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging sinc…
Spin parameter optimization for spin-polarized extended tight-binding methods
Siyavash Moradi, Rebecca Tomann, Josie Hendrix +2
We present an optimization strategy for atom-specific spin-polarization constants within the spin-polarized GFN2-xTB framework, aiming to enhance the accuracy of molecular simulati…
Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations
Nicola Bogo, Christopher J. Stein
Intermolecular charge-transfer is a highly important process in biology and energy-conversion applications where generated charges need to be transported over several moieties. How…