The Journal of Chemical Physics
Articles in this Issue
Vibronic contributions to hyperfine-mediated spin kinetics
The hyperfine interaction is a cornerstone of spin-dependent processes, yet the kinetic modeling of this mechanism remains limited by the Born–Oppenheimer approximation, obscuring the observation of s...
Ultrafast dynamics of exciton localization in photochemically reactive molecular crystals
Ultrafast exciton localization in molecular crystals plays an essential role in the solid-state photochemical reactions. Studying exciton dynamics that convert separate electrons and holes into a mole...
Field-driven ion pairing dynamics in concentrated electrolytes
We investigate ion pairing dynamics in electrolytes driven far from equilibrium using molecular simulations and nonequilibrium rate theory. Focusing on 0.5M LiPF6 in water and acetonitrile under unifo...
Self-consistent analytical solutions to the Voorn–Overbeek model
Electrostatically driven liquid–liquid phase separation underlies complex coacervation in solutions of oppositely charged macromolecules and plays a central role in the phase behavior of charged polym...
Defect engineering for enhanced stability and spontaneous polarization in rhombohedral HfO2: First-principles insights
The rhombohedral R3-HfO2 with ferroelectric polarization as large as 41 μC/cm2 has attracted intensive attention for potential applications in memory and logic devices. Here, we demonstrate by first-p...
Relativistic unitary coupled-cluster method for ground-state molecular properties
We propose a relativistic unitary coupled-cluster expectation-value approach for computing first-order properties of heavy-element systems. Both perturbative and non-perturbative commutator-based form...