Interfacial reactions drive all elemental cycling on Earth and play pivotal roles in human
activities such as agriculture, water purification, energy production and storage …

Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …

Reaction-rate modifications for chemical processes due to strong coupling between reactant
molecular vibrations and the cavity vacuum have been reported; however, no currently …

The brightness of an emitter is ultimately described by Fermi's golden rule, with a radiative
rate proportional to its oscillator strength times the local density of photonic states. As the …

The infrared spectrum (IR) characteristic peaks of amide I, amide II, and amide III bands are
marked as amide or peptide characteristic peaks. Through the nuclear magnetic resonance …

An open quantum system refers to a system that is further coupled to a bath system
consisting of surrounding radiation fields, atoms, molecules, or proteins. The bath system is …

We use the quantum–classical path integral (QCPI) methodology to report numerically exact,
fully quantum mechanical results for the exciton-vibration dynamics in the …

Insights into the microscopic structure and dynamics of the water's hydrogen-bonded
network are crucial to understand the role of water in biology, atmospheric and geochemical …

The electronic excited states of molecular aggregates and their photophysical signatures
have long fascinated spectroscopists and theoreticians alike since the advent of Frenkel …

Efficient nonlinear optical interactions are essential for many applications in modern
photonics. However, they typically require intense laser sources and long interaction …