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 …

Electrocatalytic reactions occur in the nanoscale space at the electrified electrode–
electrolyte interface. It is well known that the electrode–electrolyte interface, also called as …

Highly accurate potential energy surfaces are critically important for chemical reaction
dynamics. The large number of degrees of freedom and the intricate symmetry adaption …

Solar steam interfacial evaporation represents a promising strategy for seawater
desalination and wastewater purification owing to its environmentally friendly character,–. To …

Two competing solvation pathways of 3‐methylcatechol (MC), an atmospherically relevant
aromatic molecule, with up to five water molecules were explored in detail by using a …

We introduce a quantum mechanics/molecular mechanics semiclassical method for studying
the solvation process of molecules in water at the nuclear quantum mechanical level with …

Permutationally invariant polynomial (PIP) regression has been used to obtain machine-
learned potential energy surfaces, including analytical gradients, for many molecules and …

In this Perspective we show that semiclassical methods provide a rigorous hierarchical way
to study the vibrational spectroscopy and kinetics of complex molecular systems. The time …

Infrared and Raman spectroscopy are widely used for the characterization of gases, liquids,
and solids, as the spectra contain a wealth of information concerning, in particular, the …

Two-dimensional spectroscopic techniques combining terahertz (THz), infrared (IR), and
visible pulses offer a wealth of information about coupling among vibrational modes in …