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)

Highly Energetic Collisions of Xe with Fullerene Clusters. - Dulma Nugawela; Steven J. Stuart; Jacek Jakowski (XSEDE, 2014)

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

A Computational Workflow for Designing Silicon Donor Qubits. - Travis S. Humble; M. Nance Ericson; Jacek Jakowski; Jingsong Huang; Charles L. Britton Jr.; Franklin G. Curtis; Eugene F. Dumitrescu; Fahd A. Mohiyaddin; Bobby G. Sumpter (CoRR, 2016)

A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations. - Tao Yu 005; Florence Fabunmi; Jingsong Huang; Bobby G. Sumpter; Jacek Jakowski (J. Comput. Chem., 2019)

Molecular Symmetry in VQE: A Dual Approach for Trapped-Ion Simulations of Benzene. - Joshua Goings; Luning Zhao; Jacek Jakowski; Titus Morris; Raphael C. Pooser (QCE, 2023)