The Journal of Chemical Physics
Articles in this Issue
Cooperative chemical reactions in optical cavities: A complex interplay of mode hybridization, timescale balance, and pathway interference
Harnessing strong light–matter interactions to control chemical reactions in confined electromagnetic fields offers a promising route toward deepening our understanding of chemical dynamics at the col...
Toward more robust tuned range-separated DFT for heavy-element clusters
Range-separated hybrid (RSH) density functionals with ionization potential theorem based tuning are widely used for excited-state and response-property calculations in metal clusters and related syste...
Characterizing nanostructured films using phase sensitive vibrational sum frequency spectroscopy
Nanoparticle films are ubiquitous thermal and electrocatalysts, yet their operando characterization remains challenging. Vibrational sum-frequency generation (vSFG) spectroscopy offers unique advantag...
Nanoparticle–polymer coupling in magnetic gels studied by means of computer simulations and experiments
Magnetic gels are soft hydrogels with incorporated magnetic nanoparticles, combining viscoelastic properties with responsiveness to magnetic fields. In many experimentally relevant systems, the nanopa...
A different Hubbard <i>U</i> value should be used for the metal–oxo cluster node in a metal–organic framework than for its extended phase: A case study of Ce-based materials
The Hubbard U for a metal–oxo unit depends on how electrons are screened in its host material. This screening is governed by (i) local screening determined by coordination, oxidation state, and metal–...
Erasing dielectric breakdown artifacts to machine-learn charged Pt–water interfaces
The recently introduced “response analysis in z-orientation” (RAZOR) model utilizes perturbation theory to machine learn the energy and force response to applied bias charges in atomistic simulations...
Erratum: “State-to-state collision integrals and transport coefficients in oxygen mixtures” [J. Chem. Phys. 164, 084303 (2026)]
Investigating the reorganization properties of partially charged ions at surfaces: A model study of Ag <i>δ</i> + adsorbed on Au(111)
Metal–liquid interfaces host partially charged adsorbates whose solvent reorganization and polarization strongly influence electron-transfer kinetics, yet these quantities are difficult to extract fro...
Photon counting statistics in the presence of spectral diffusion induced by nonequilibrium environmental fluctuations
We theoretically investigate the statistical properties of photon emission of a driven two-level single-molecule system undergoing spectral diffusion induced by nonequilibrium environmental fluctuatio...
An algebraic convolution formulation for multiple-scattering correction in small-angle neutron scattering
Multiple scattering in small-angle neutron scattering (SANS) redistributes spectral weight and distorts structural interpretation, particularly for thick or strongly scattering samples. We develop a f...