Quantum Wavepacket ab initio molecular dynamics formalism for calculating electron transport in molecular wires

Study of energy flow using ab initio molecular dynamics: application to OH radical adducts in gas phase and adsorbed on aerosols

New Insights into Hydrogen Tunneling in Soybean Lipoxygeanse-1 using Quantum Wavepacket ab initio molecular dynamics

Dynamically averaged vibrational spectroscopy of protonated and hydroxide water clusters: Insights from ab initio molecular dynamics