The Journal of Chemical Physics
Articles in this Issue
Recombination of HCO+ ions with electrons in the temperature range of 80–200 K
The recombination of HCO+ ions with electrons was studied in the temperature range of 80–200 K using a combination of stationary afterglow with CRDS and microwave diagnostic techniques. The determined...
Selective excitation of molecular vibrations via a two-mode cavity Raman scheme
The experimental realization of strong light–matter coupling with molecules initiated the rapidly evolving field of molecular polaritonics. Most studies focus on how exciton polaritons, which combine...
Enhanced molecular diffusion near a soft fluctuating membrane
Particles diffusing near interfaces face anisotropic resistance to motion due to hydrodynamic interactions. While this has been extensively studied near hard interfaces since the works of Lorentz and...
Ultrafast dissociation dynamics of nitromethane: Enhanced efficiency under near-infrared vs ultraviolet excitation
Nitromethane is an essential energetic material with diverse technological applications. While numerous studies have independently investigated its dissociation dynamics under ultraviolet (UV) or near...
Connections between Richardson–Gaudin states, perfect-pairing, and pair coupled-cluster theory
Slater determinants underpin most electronic structure methods, but orbital-based approaches often struggle to describe strong correlation efficiently. Geminal-based theories, by contrast, naturally c...
AlScN-based ferroelectric memristor for electrical synapse emulation and light-stimulated reservoir computing
In this study, we present a multifunctional indium tin oxide (ITO)/aluminum scandium nitride (AlScN)/n+ Si ferroelectric memristor for integrated electrical–optical neuromorphic computing. The device,...
Emergence of rotating clusters in active Brownian particles with visual perception
We examine the group formation and subsequent dynamics of active particles that are equipped with a visual perception using Langevin dynamics simulations. These particles possess an orientational resp...
Liquid-phase epitaxy to ice VI and ice XII in accordance with Ostwald’s step rule
Hexagonal ice (ice Ih) collapses into high-density amorphous ice (HDA) under low-temperature compression, and HDA subsequently transforms into ice IV, VI, or XII upon heating at different pressures. H...
Electronic fluctuations, cation clustering, and ionic dynamics in molten silver iodide
Molten salts are high-temperature ionic liquids whose unique combination of strong Coulombic interactions, large polarizabilities, and high ionic conductivities makes them central to energy storage, m...
Coarse-grained representation of cucurbiturils in aqueous media within the Martini 3 force field
Cucurbit[n]urils (CB[n]s) are a class of synthetic cavitands well-suited for host–guest complexation owing to their capacity to accommodate a broad range of neutral and cationic species with diverse s...
Compositional fluctuations and polymorph selection in crystallization of model soft colloids
Understanding polymorph selection in atomic and molecular systems and its control through thermodynamic conditions and external factors (such as seed characteristics) is fundamental to the design of t...
Global diabatic potential energy surfaces of the BeH2 system constructed using neural network method
High-quality diabatic potential energy surfaces (PESs) for the 11A′ and 21A′ electronic states of the BeH2 system were constructed using a neural network approach incorporating symmetry-restricted fun...
Machine learning potentials accurately reproduce vibrational dynamics in complex environments
Vibrational spectroscopy provides a bond-specific view of molecular structure and dynamics, but translating spectroscopic observables to local environments requires the development of accurate models...
The effect of an optical cavity on diabatic tunneling in an ensemble of symmetric double-well systems
The vacuum field of an optical cavity can potentially modify chemical reactivity and other dynamical properties via vibrational strong coupling (VSC). This intriguing finding has inspired numerous stu...
Microwave and terahertz frequencies of O2 determined with saturated absorption spectroscopy near 763 nm
We report kilohertz-level precision measurements of magnetic dipole transitions in the 16O2A-band using optical frequency comb-referenced cavity ring-down saturation absorption spectroscopy. Under a z...
Constructing initial wave packets for time-dependent non-reactive scatterings at low collision energies
The scatterings between cold atoms, molecules, and ions provide an important playground for exploring cold physics and chemistry. Quantum scattering theory is essential to understanding the quantum me...
Kinetic rate of methane hydrate film growth from microsecond molecular dynamics simulations
Microsecond molecular dynamics (MD) simulations are employed in the isobaric–isothermal ensemble for the determination of the growth rate of sI methane hydrate. Statistically meaningful measurements o...
Chalcogenated biazulenediimides: A promising class of triplet harvesters
Visible-light absorbing planar perylenediimide and its chalcogenated congeners (X-PDIs; X = O, S, Se) showed huge promise in triplet harvesting. Analogous biazulenediimides (X-BAzDIs) may also hold gr...
Erratum: “Noniterative triple excitations contributions in equation-of-motion coupled-cluster theory for singlet and triplet excitation energies of closed-shell systems” [J. Chem. Phys. 163, 134117 (2025)]
Absorption, scattering, and extinction cross sections of a nanosphere with adjacent molecule
While the electromagnetic interaction between noble metal nanoparticles with adjacent molecules has been known for some time, the exact expression of the scattering, absorption, and extinction cross s...
Rectification of vibrational energy transfer in driven chiral molecules
We show that the combination of molecular chirality and phase-controlled driving can lead to rectification of vibrational energy transfer. We demonstrate this effect using (1) a harmonic model of a si...
Coarse-grained simulations of pairs of polymer-grafted nanoparticles in implicit solvent
By grafting polymer chains to nanoparticles, one can create inorganic–organic hybrid materials whose structure and properties can be tuned by controlling graft density, chain length, and other molecul...
The scattering function of ideal two-dimensional asymmetric pom–pom polymers
The properties of ideal two-dimensional asymmetric pom–pom polymers containing 601–1263 units are investigated with a Monte Carlo growth method. The mean-square radii of gyration, various g-ratios, an...
Resolving the “CO puzzle”: Disentangling electronic structure and dynamic effects via an <i>operando</i> dynamics framework
The adsorption and activation of carbon monoxide (CO) on catalytic surfaces are fundamental steps in heterogeneous catalytic processes relevant to energy conversion, environmental remediation, and fin...
Non-Gaussian rotational diffusion and swing motion of dumbbell probes in two-dimensional colloids
Two-dimensional (2D) colloids exhibit intriguing phase behaviors distinct from those in three dimensions, as well as dynamic heterogeneity reminiscent of glass-forming liquids. Here, using discontinuo...