The notion of asymmetrical Hydrogen Bond (O: HO) Cooperativity and Polarizability (HBCP)
has enabled exploration of the core physics behind irregularities of water and ice …

Many properties of water, such as turbulent flow, are closely related to water clusters,
whereas how water clusters form and transform in bulk water remains unclear. A hierarchical …

Earthen sites are easily eroded by the natural environment, resulting in many micro-cracks
on the surface. To explore the effects of environmental effects such as drying shrinkage and …

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 …

First principles molecular dynamics simulations have been utilized to study the spectral
properties of the protic ionic liquid, methylammonium formate (MAF). All simulations were …

We studied the conformation-induced spectral response of water molecules due to site-
specific structural alterations of solvated hydrogen peroxide (H2O2) employing DFT-based …

Various force fields and water model potentials influence significantly RNA conformations.
The polyanionic nature of RNA attracts the water molecules and the counter ions which in …

We performed first principles molecular dynamics simulations of a relatively dilute aqueous
hydrogen peroxide (H2O2) solution to examine its structural alterations and relevant …

We used modified Arrhenius approximations to analyze known temperature dependences
(TDs) of water microstructure parameters and its dielectric and dynamic characteristics …

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