The Journal of Chemical Physics
Articles in this Issue
Simulations of solvent effects on excited state dynamics of <i>p</i> -DAPA, a red single benzene-based fluorophore
Fluorescence-based techniques are widely used in basic science and medicine for detecting molecules and probing chemical reactions in vitro and in vivo. Red fluorophores are especially of interest due...
Dissociation line of tetrahydrofuran hydrates from <i>NPH</i> molecular dynamics simulations
In this work, we study via molecular dynamics simulations the dissociation temperature (T2) of the tetrahydrofuran (THF) hydrate. By employing the direct coexistence technique within the isenthalpic–i...
How the dielectric effect regulates energy conversion of nanofluidic pores
Electrokinetic energy conversion of electro-osmotic flow through charged nanoscale pores has attracted growing interest due to its promising potential in sustainable energy harvesting. This work focus...
Rotational excitation of thioformaldehyde (H2CS) in collisions with molecular hydrogen
Thioformaldehyde (H2CS) has been observed in the interstellar medium (ISM). Accurate determination of column densities of the two nuclear spin modifications of H2CS in the low-density environment of t...
DNA conformation determines the size of DNA-histone H1 nanoscale clusters
Biological liquid–liquid phase separation has attracted considerable attention because of its essential biological functions. Numerous studies have been conducted to elucidate the molecular properties...
Development of a magnetic interatomic potential for cubic antiferromagnets: The case of NiO
Interatomic potentials are essential for molecular dynamics simulations of magnetic materials, yet incorporating magnetic features into potentials for complex antiferromagnets remains challenging. Nic...
Confinement-controlled phase behavior of charged colloids under gravity
We investigate the structure of sedimented charged colloidal suspensions under gravitational confinement. Inside a sealed glass sample cell, particles dispersed in a medium accumulate near the upper o...