The Journal of Chemical Physics
Articles in this Issue
Ultrafast and anisotropic vibrational energy transfer in a β-barrel heme protein: Orientation dependence in a cylindrical protein matrix
Vibrational energy exchange is a fundamental process that governs how proteins overcome energy barriers during their function, and heme proteins are excellent model systems for its investigation. The...
Exploring the response of photoswitchable polymer networks by atomistic simulations
Light-responsive polymers containing molecular photoswitches are promising candidates for the development of smart materials. Here, we investigate the precise nature of the response of a cross-linked...
Deep learning of committor for ion dissociation and interpretable analysis of solvent effects using atom-centered symmetry functions
The association and dissociation of ion pairs in water are fundamental to physical chemistry, yet their reaction coordinates are complex, involving not only interionic distance but also solvent-mediat...
Computational dielectric spectroscopy shows that water/methanol mixtures form hybrid hydrogen bonding networks
Methanol/water mixtures are miscible across the entire composition range, despite having vastly different hydrogen bonding superstructures. The exact nature of the hydrogen bonding structure in these...
Thermodynamically consistent incorporation of the Langmuir adsorption model into compressible fluctuating hydrodynamics
For a gas–solid interfacial system where chemical species undergo reversible adsorption, we develop a mesoscopic stochastic modeling method that simulates both gas-phase hydrodynamics and surface cove...
Simultaneous improvement of glass transition temperature and dielectric properties of epoxy resin through novel curing agent molecular designs
With the development of third-generation SiC semiconductor power devices, the thermal resistance and dielectric properties of traditional epoxy resins can no longer meet the demands of high-temperatur...