The Journal of Chemical Physics
Articles in this Issue
Deep reinforcement learning for AgPd-based multimetallic nanoclusters: Accelerating global minimum discovery in high-entropy alloy systems
The combinatorial complexity and rugged potential energy surfaces of multimetallic nanoclusters, particularly high-entropy alloys, challenge traditional optimization methods, such as genetic algorithm...
A multistate Landau–Zener surface hopping model for nonadiabatic dynamics of molecular scattering from metal surfaces
Accurate and efficient simulations of nonadiabatic dynamics of molecules scattered from metal surfaces remain a major challenge in theoretical chemistry due to intricate couplings between molecular de...
The Widom line in two- and three-dimensional fluids: Similarities and differences
We compute the properties of four systems across a broad range of thermodynamic parameters, traversing the Widom delta region. This allows us to trace the structural evolution of a supercritical fluid...
Self-assembly of inverted phases in AB/CD diblock copolymer blends
Conventional ordered phases of block copolymers are nanoscopic structures with discrete domains (spheres or cylinders) composed of the minority blocks embedded in a continuous matrix composed of the m...
Crossover between solid-like and liquid-like behavior in supercooled liquids
In supercooled liquids, at a temperature between the glass transition temperature (Tg) and the melting point (Tm), thermodynamic properties remain continuous, while dynamic behavior exhibits anomalies...
Residual charge dependence of spin transport in chiral biomolecules
Electron spin polarization in biomolecules has drawn significant attention as it embodies an unexplored mechanism for information propagation and electron transfer in biological systems. Despite exten...
Stable direct dynamics with quantum potential: Lorentzian trajectory basis function is all you need
Quantum trajectory methods—such as those based on the de Broglie–Bohm and multiple-interacting-worlds formulations—offer conceptually appealing alternatives to conventional wavefunction-based quantum...
The reaction NH2 + CH2O: Kinetic measurements and computational studies
The reaction of amidogen with formaldehyde is relevant to astrochemistry and couples nitrogen and carbon chemistry in flames. The first measurements of the temperature dependence of the rate constant...
Selective manipulation of low-frequency modes in conjugated polymers via chirped pulses
Controlling femtosecond vibronic dynamics in π-conjugated polymers is essential for advancing optoelectronic material design. However, ultrafast spectroscopic studies to elucidate the complex interpla...