Optimization of density functional tight-binding and classical reactive molecular dynamics for high-throughput simulations of carbon materials. - Jacek Jakowski; Bilel Hadri; Steven J. Stuart; Predrag Krstic; Stephan Irle; Dulma Nugawela; Sophya Garashchuk (XSEDE, 2012)

The hybrid Quantum Trajectory/Electronic Structure DFTB-based approach to Molecular Dynamics. - Lei Wang 040; James W. Mazzuca; Sophya Garashchuk; Jacek Jakowski (XSEDE, 2014)

Libra: A modular software library for quantum nonadiabatic dynamics. - Mohammad Shakiba; Brendan Smith; Wei Li; Matthew Dutra; Amber Jain; Xiang Sun; Sophya Garashchuk; Alexey V. Akimov (Softw. Impacts, 2022)