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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…