The Journal of Chemical Physics
Articles in this Issue
Unphysical solutions in coupled-cluster-based random phase approximation and how to avoid them
The direct ring coupled-cluster doubles (drCCD)-based random phase approximation (RPA) has provided an attractive framework for the development and application of RPA-related methods. However, a poten...
Correlations between ionic conductivity and co-solvent modulated water structure and dynamics in aqueous Zn-ion battery electrolytes
The addition of a co-solvent with a higher donor number than water in aqueous zinc ion (Zn2+) battery (AZIB) electrolyte systems is a promising approach to prevent Zn-dendrite formation and metal anod...
Coupling all-electron full-potential density functional theory with grid-based continuum embeddings
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly ben...
Optimal control on open quantum systems and application to non-Condon photoinduced electron transfer dynamics
In this work, we develop an optimal control theory on open quantum systems and their environments and exemplify the method with the application to the non-Condon photoinduced electron transfer in the...
Structure, dynamics, and electrochemistry of choline chloride/ethylene glycol eutectic solvents at an electrode surface explored by molecular dynamics simulations
Choline chloride and ethylene glycol mixtures with 1:2, 1:4, and 1:6 molar ratios on the surfaces of graphite and gold electrodes were studied using classical molecular dynamics simulations. Both neut...
Learning the bulk and interfacial physics of liquid–liquid phase separation with neural density functionals
We use simulation-based supervised machine learning and classical density functional theory to investigate bulk and interfacial phenomena associated with phase coexistence in binary mixtures. For a pr...
Regularized fluctuating lattice Boltzmann model
We introduce a regularized fluctuating lattice Boltzmann model (Reg-FLBM) for the D3Q27 lattice, which incorporates thermal fluctuations through Hermite-based projections to ensure compliance with the...
Interplay of water film dewetting and hydrogen evolution on Pt(111): Insights from a machine-generated interatomic potential
The processes that determine the kinetics of hydrogen evolution reaction (HER) on metal surfaces remain a topic of discussion despite their long-standing importance in improving the efficiency of hydr...
Harnessing multi-mode optical structure for chemical reactivity
The prospect of controlling chemical reactivity using frequency-tunable optical microcavities has materialized over the past decade, evolving into a fascinating yet challenging new field of polaritoni...