The Journal of Chemical Physics is an international journal that publishes cutting edge research in all areas of modern physical chemistry and chemical physics. The Journal also publishes brief communications of significant new findings, perspectives on the latest advances in the field, and Special Topics.
Precise prediction of phase diagrams in molecular dynamics simulations is challenging due to the simultaneous need for long time and large length scales and accurate interatomic potentials. We show ...
The introduction of modern Machine Learning Potentials (MLPs) has led to a paradigm change in the development of potential energy surfaces for atomistic simulations. By providing efficient access to ...
Cutting of soft materials is a complex problem, which is still not well understood at the fundamental level, especially for soft materials. The cutting process we consider is slicing, which starts ...
The simulation of polymer solutions often requires the development of methods that accurately include hydrodynamic interactions. Resolution on the atomistic scale is too computationally expensive to ...
The liquid-to-vapor transition can occur under unexpected conditions in nanopores, opening the door to fundamental questions and new technologies. The physics of boiling in confinement is ...
The collective density–density and hydrostatic pressure–pressure correlations of glass-forming liquids are spatiotemporally mapped out using molecular dynamics simulations. It is shown that the sharp ...
In a recent study, we developed a kinetic-energy density functional that can be utilized in orbital-free quantum mechanical/molecular mechanical (OF-QM/MM) simulations. The functional includes the ...
Precise prediction of phase diagrams in molecular dynamics simulations is challenging due to the simultaneous need for long time and large length scales and accurate interatomic potentials. We show ...
The effect of the presence of Ar on the isomerization reaction HCN ⇄ CNH is investigated via machine learning. After the potential energy surface function is developed based on the ...
