The Journal of Chemical Physics
Articles in this Issue
Unveiling chiral electron–photon correlation effects in circularly polarized optical devices
Strong coupling with circularly polarized vacuum fluctuations offers a viable route to manipulate molecular chirality. While experiments are advancing toward the realization of chiral cavities, a mean...
Mixed quantum–classical simulations of intramolecular singlet fission
Intramolecular singlet fission is a multistate nonadiabatic process in which vibronic couplings govern ultrafast triplet-pair formation and subsequent relaxation. We benchmark mixed quantum–classical...
Electronic strong coupling of gas-phase molecular iodine
Molecular polaritons, hybrid light–matter states formed from the strong coupling of molecular transitions and discrete photonic modes, are a compelling platform for optical control of chemical reactiv...
Simple analytical models of spectral focusing stimulated Raman scattering microscopy
Stimulated Raman Scattering (SRS) microscopy is a powerful, rapid label-free, and chemical-specific imaging modality. While the underlying physics is well understood and modeled numerically, we show t...
A theory of electronic structure for coarse-grained resolutions
We present a stochastic diabatic projection method for constructing electronic structure models that operate at coarse-grained (CG) molecular resolutions. By minimizing the relative entropy of joint e...
Cross-linking reaction kinetics of cubic hydrogen silsesquioxane radicals: A theoretical study
In this work, high-level density functional theory calculations were employed to investigate the cross-linking reactions of hydrogen silsesquioxane (HSQ) radicals. We provide a comprehensive elucidati...
<i>Ab initio</i> strong-pump strong-probe doorway-window simulation protocol
We have developed an on-the-fly methodology for the simulation of strong-field pump-probe (PP) spectra using semiclassical trajectory methods. This methodology generalizes the weak-field semiclassical...
Quantum scattering of NO A2Σ+ + Ne: Benchmarking the potential energy surface of the collision complex
A new van der Waals potential energy surface (PES) for the NO A2Σ+ + Ne collision complex is reported. This system provides a great test for electronic structure by directly contrasting exact quantum...
Identifiability limits and deep-learning-assisted reconstruction of rotational density matrices for symmetric-top molecules
Recovering the rotational density matrix of a molecular ensemble from time-resolved angular distributions is central to understanding ultrafast rotational dynamics, yet the inverse problem is severely...
Tuning glass-forming dynamics by modifying hydrogen bonding: From polyalcohols to van der Waals liquids
This work investigates how modifications of molecular structure influence the dynamics of hydrogen-bonded glass-formers, with particular focus on glycerol and sorbitol. By systematically eliminating h...
Self-assembly: From blueprints to breakthroughs
Intermolecular dynamics of deep eutectic solvents probed via dynamic optical Kerr effect spectroscopy
Deep eutectic solvents (DESs) are room-temperature liquid-state mixtures composed of two or more components that exhibit a significant depression in their melting points compared with those of their p...
From fluctuating entropic neck to Rosenfeld–Adam–Gibbs crossover dynamics in supercooled liquids
The pronounced dynamical slowdown in supercooled liquids is accompanied by a sequence of crossovers, most notably from collision-dominated transport at high temperatures to activated structural relaxa...
Using a low-storage contour-integral eigensolver for nonsymmetric matrices with collocation to compute vibrational spectra
Collocation is advantageous for computing vibrational spectra because it obviates the need for quadrature. However, to use collocation, one must solve a non-Hermitian matrix eigenvalue problem. Simple...
GTAttn-XC: Physically constrained attention for nonlocal density functionals
Machine-learning-based nonlocal density functional approximations have demonstrated substantial potential in advancing the applicability of electronic density functional theory. However, most existing...
Beyond the gradient expansion approximation: A generalized gradient expansion for exchange
The gradient expansion approximation (GEA) exchange in density functional theory is derived from the long-wavelength response of jellium and yields an analytic expansion in even powers of the reduced...
Kinetic theory of chiral active disks: Odd transport and torque density
Parity-odd transport is a central signature of chiral fluids, yet analytical predictions are sparse. Here, we introduce a minimal two-dimensional hard-disk gas in which chirality arises solely from a...
Erratum: “Electronic-state-resolved master equation study of energy transfer and electron-impact chemical kinetics in the nitrogen system” [J. Chem. Phys. 164, 134310 (2026)]
Interplay between capillary and dispersion forces in adhesion under ambient conditions
Measurements of adhesion force between hydrophilic rough surfaces performed at controlled humidity generated controversial results at humidity below the critical one. Measurements with adhered cantile...
Computational methods toward ultrastable glasses
Ultrastable glasses, amorphous solids with exceptionally low-energy states and enhanced kinetic, thermodynamic, and mechanical stability, have long been a subject of intense experimental interest. Ove...
The Cahn–Hilliard residuum and its implications for critical-point wetting at solid solution surfaces
As part of their seminal 1958 analysis of nonuniform solutions, Cahn and Hilliard [J. Chem. Phys. 28, 258–267 (1958)] identified the Laplacian of the composition field as the key contribution to the e...
Benchmarking semiempirical quantum chemical methods on liquid water
Stimulated by the renewed interest and recent developments in semiempirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water under ambient conditi...
Phase fluctuations in a confined fluid
Fluid phase equilibrium depends on the external constraints imposed on a system. In a closed system with fixed volume, depending on the average density, a vapor bubble may be stable, metastable, or un...
Elasticity of a polymer chain with deformable bonds under fixed extension and constant force
The force–extension response of a polymer chain provides a direct link between molecular conformations and mechanical behavior. Motivated by directional control conditions commonly encountered in sing...
Ensemble density functional theory of excited states: Exact <i>N</i> -centered formalism and practical opportunities
Ground-state electronic structure calculations using Kohn–Sham density functional theory (KS-DFT) offer an unprecedented balance between efficiency and accuracy, now paradigmatic to the fields of quan...