The Journal of Chemical Physics
Articles in this Issue
Bandgap nonlinearity and composition-dependent bowing in <i>α</i>-(AlxGa1−x)2O3 epilayers
Designing functional materials with tailored properties often involves alloying different semiconductors, yet the nonlinear bandgap bowing effect complicates precise bandgap engineering, particularly...
Quantum master equations for systems off-diagonally driven by a time-dependent external field
A useful approach to modeling charge transfer (CT) dynamics in complex molecular systems is based on off-diagonal quantum master equations (OD-QMEs), which treat terms that couple different electronic...
Structural evolution and photoluminescence tuning of Bi3+/Sb3+ doped zero-dimensional perovskite [(CH3)3S]2SnCl6 under pressure
The tunable photoluminescence (PL) response of Bi3+/Sb3+ doped zero-dimensional perovskite [(CH3)3S]2SnCl6 via pressure-induced structure evolution is investigated using high-pressure techniques and d...
Deep-strong tunable plasmon–exciton coupling utilizing Ag–Si core–shell combined with WS2 monolayer for quantum optics applications
In close proximity to quantum emitters (QEs), plasmonic nanoparticles (NPs) facilitate energy exchange with the QEs, which is known as plasmon–exciton coupling. The strong coupling regime, associated...
Entropy-driven phase behavior of all-DNA associative polymers
Associative polymers (APs) with reversible, specific interactions between “sticker” sites exhibit a phase behavior that depends on a delicate balance between distinct contributions controlling the bin...
A simple model for the barrier properties of brushes with an arbitrary chain length distribution
Polymer brushes can form protective barriers on surfaces, reducing fouling and adsorption of foreign entities. Predicting how the properties of such surfaces depend on physical brush parameters has te...
Modeling water using multipole response tensors fitted to the monomer geometry
The water molecule’s electronic Cartesian multipole moment and polarizability tensors have been fitted with Gaussian process regression to the internal coordinates and are used to evaluate accurate el...