Publications

(2018). Hydrogen Transfer through Different Crystal Phases of Nickel Oxy/hydroxide. Physical Chemistry Chemical Physics.

(2018). Enhanced Particle Swarm Optimization Algorithm: Efficient Training of ReaxFF Reactive Force Fields. Journal of Chemical Theory and Computation.

(2017). Thermal Decomposition of Erythritol Tetranitrate: A Joint Experimental and Computational Study. The Journal of Physical Chemistry C.

(2017). Electronic structure of $β$-NiOOH with hydrogen vacancies and implications for energy conversion applications. MRS Communications.

(2017). Cavitation-Induced Synthesis of Biogenic Molecules on Primordial Earth. ACS Central Science.

(2016). Reactive force field for liquid hydrazoic acid with applications to detonation chemistry. The Journal of Physical Chemistry C.

(2016). Mechanism of intact adsorbed molecules ejection using high intensity laser pulses. The Journal of Physical Chemistry C.

(2016). Effects of nanoscale heterogeneities on the reactivity of shocked erythritol tetranitrate. The Journal of Physical Chemistry C.

(2014). Decomposition of condensed phase energetic materials: Interplay between uni- and bimolecular mechanisms. Journal of the American Chemical Society.

(2013). First-principles-based reaction kinetics for decomposition of hot, dense liquid TNT from ReaxFF multiscale reactive dynamics simulations. The Journal of Physical Chemistry C.