Dynamics of ionic liquid through intrinsic vibrational probes using the dispersion-corrected DFT functionals
First principles molecular dynamics simulations have been utilized to study the spectral
properties of the protic ionic liquid, methylammonium formate (MAF). All simulations were …
properties of the protic ionic liquid, methylammonium formate (MAF). All simulations were …
Revisiting OD-stretching dynamics of methanol‑d4, ethanol-d6 and dilute HOD/H2O mixture with predefined potentials and wavelet transform spectra
Classical molecular dynamics simulations were performed to explore the stretching profiles
of hydrogen-bonded liquids using the wavelet transform of classical trajectories to calculate …
of hydrogen-bonded liquids using the wavelet transform of classical trajectories to calculate …
Direct Correlation between Short-Range Vibrational Spectral Diffusion and Localized Ion-Cage Dynamics of Water-in-Salt Electrolytes
The molecular dynamics simulations of a “water-in-salt” electrolyte, lithium bis
(trifluoromethyl sulfonyl) imide (LiNTf2), with a varying concentration range of 3 to 20 m were …
(trifluoromethyl sulfonyl) imide (LiNTf2), with a varying concentration range of 3 to 20 m were …
2D IR spectra of the intrinsic vibrational probes of ionic liquid from dispersion corrected DFT-MD simulations
We present the vibrational spectral profile of the intrinsic cationic (NH) and anionic (CO)
probe stretch modes in methylammonium formate (MAF) using first principles molecular …
probe stretch modes in methylammonium formate (MAF) using first principles molecular …
Ionic Dynamics and Vibrational Spectral Diffusion of a Protic Alkylammonium Ionic Salt through Intrinsic Cationic N–H Vibrational Probe from FPMD Simulations
We employed density functional theory (DFT)-based molecular dynamics simulations to
explore the structure, dynamics, and spectral properties of the protic ionic entity …
explore the structure, dynamics, and spectral properties of the protic ionic entity …