Direct oxidation of methane (DOM) using molecular oxygen (O2) and hydrogen (H2) is
currently considered to be triggered by in situ produced H2O2 or free hydroxyl radicals (˙ …

We have monitored the impacts of an increment in the alkyl chain length of the imidazolium-
based tetrafluoroborate ionic liquids on the local deuteroxyl probe modes of interest. For this …

Classical molecular dynamics simulations were performed to explore the stretching profiles
of hydrogen-bonded liquids using the wavelet transform of classical trajectories to calculate …

We investigate ion-probe interactions within the molecular liquid, examine dynamics, and
interpret the vibrational spectral dynamics of the mixtures of ionic liquid, 1-Ethyl-3 …

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 …

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 …

The density functional theory-based molecular dynamics simulations were induced to study
various properties of water around different solvation pockets around hydrogen peroxide (H …

Plasma-activated water (PAW), obtained by exposing liquid to cold atmospheric plasma
(CAP) for a period, has gained widespread attention for its potential as anti-bacterial, anti …

We employed density functional theory (DFT)-based molecular dynamics simulations to
explore the structure, dynamics, and spectral properties of the protic ionic entity …

We study how time-dependent optical measurements of spectra, scattering, and imaging can
be used to add to the understanding of heterogeneous reactions, compared to work …