1 citations · 1 across the 2 of their papers we have counts for
3 papers
physics.chem-ph2022★ 1 cited
Nuclear quantum effects on the vibrational dynamics of the water-air interface
Deepak Ojha, Andrés Henao, Frederik Zysk +1
We have applied path integral molecular dynamics simulations to investigate nuclear quantum effects on the vibrational dynamics of water molecules at the water-air interface. The i…
physics.chem-ph2020
"On-the-fly" calculation of the Vibrational Sum-frequency Generation Spectrum at the Air-water Interface
Deepak Ojha, Thomas D Kühne
In the present work, we provide an electronic structure based method for the "on-the-fly" determination of vibrational sum frequency generation (v-SFG) spectra. The predictive powe…
cond-mat.soft2018
Nuclear Quantum Effects on the Vibrational Dynamics of Liquid Water
Deepak Ojha, Andres Henao, Thomas D Kühne
Based on quantum-mechanical path-integral molecular dynamics simulations the impact of nuclear quantum effects on the vibrational and hydrogen bond dynamics in liquid water is inve…