- Developer of a new computational tool for simulating explicit electrons within the framework of the ReaxFF reactive force field method (eReaxFF)- Expert in modeling interfacial chemistry of lithium-ion and lithium-sulfur batteries and electrode material properties, and electric double layer (EDL)- Expertise in predicting decomposition mechanisms, detonation properties, and spectroscopic evolution of high-energy materials under shock and thermal loading - Strong expertise in characterization of mechanical and thermal behaviors of nanomaterials using both reactive and non-reactive molecular dynamics (MD) simulations - Expert in ReaxFF force field development for simulating various reactive systems and nanomaterials, modeling of material defects and failure behavior – 2D and bulk materials- Extensive experience in performing DFT calculations: periodic in VASP, SeqQuest, and non-periodic in Jaguar, NWChem, ORCA, and Gaussian Areas of Strength/Interest:High energy materials, eReaxFF, Lithium-sulfur battery, Reactive MD simulations, ReaxFF, Lithium-ion battery, electrolyte chemistry, DFT calculations, and metadynamics Software:LAMMPS, SeqQuest, ORCA, Gaussian 09, NWChem, Amsterdam Density Function (ADF), Jaguar, VASP, Quantum Espresso, CASTEP, Dmol3, MATLAB, C, FORTRAN, AutoCAD