The Journal of Chemical Physics
Articles in this Issue
Comparing simulated and synthesized polymer brush profiles
Herein, the conformation of planar polymer brushes of varying chain length and grafting density is investigated, comparing experiments with molecular dynamics (MD) simulations. The grafting densities...
Accelerating energy minimization process in charged polymer–biomolecular systems: An enhanced nonlinear conjugate gradient method
Energy minimization in charged polymer–multi-biomolecule electrolyte solution systems faces major challenges, where the energy landscape is typically highly nonconvex, ill-conditioned, and dominated b...
Machine learning-enabled prediction of nonequilibrium reaction dynamics: A mixed Gaussian process regression–neural network framework for O + O2 state-to-state dissociation kinetics
High-temperature nonequilibrium kinetics is widely encountered in hypersonic flight and atmospheric entry. The accurate acquisition of state-to-state (StS) reaction kinetic data is crucial for constru...
Quantum phase transition of sub-Ohmic spin-boson models: An approach by the multiple Davydov D2 <i>Ansatz</i>
The ground state properties and quantum phase transitions of sub-Ohmic spin-boson models are investigated using the multiple Davydov D2Ansatz in conjunction with the variational principle. Three varia...
Block tensor decomposition: A dual-grid scheme with a formal <i>O</i> ( <i>N</i> 3) scale for THC decomposition of molecular systems
The accurate and efficient treatment of electron–electron interactions remains a central challenge in electronic structure theory. Post-Hartree–Fock (HF) methods are often hindered by high computation...
Virial equation of state of hard hyperspheroids
We provide equation-of-state data for hard, uniaxial hyperellipsoids of revolution (hyperspheroids) in the four-dimensional Euclidean space for various prolate and oblate aspect ratios using virial co...
Benchmarking ionization potentials and electron affinities of potential photovoltaic molecules using DFT/QTP functionals and EOM-CC
Accurate predictions of ionization potentials and electron affinities are essential for guiding the design of organic photovoltaic materials. In this study, we revisit a set of twenty molecules that h...
Bursting of argon nanobubbles from Cu(100) subsurface induced by oxygen exposure and structural evolution
Strain commonly exists in nanomaterials and may significantly influence the physico-chemical properties and local reactivities. Enhanced oxygen adsorption was reported to be induced by subsurface Ar b...
Probing aqueous interfaces with spin defects
Understanding the physical and chemical properties of aqueous interfaces is important in diverse fields of science, ranging from biology and chemistry to materials science. In spite of crucial progres...
Intrinsic dimensionality of molecular properties
Chemical space, which encompasses all stable compounds, is unfathomably large, and its dimension scales linearly with the number of atoms considered. The success of machine learning methods suggests t...
A multimode classical hierarchical Fokker–Planck equations approach to molecular vibrations: Simulating two-dimensional spectra
The multimode Brownian model with nonlinear system–bath coupling offers a flexible framework for studying both intra- and intermolecular vibrational modes in condensed-phase molecular systems. This ap...
Quench of the Kondo state in a single manganese phthalocyanine molecule on gold by selective coordination
Single-molecule spins are regarded as promising candidates for the miniaturization of magnetic storage devices at the nanoscale. The engineering of these spins can be facilitated by the Kondo effect o...
Onset of stripe order in classical fluids: Lessons from lattice-gas mixtures
When two molecular species with mutual affinity are mixed together, various self-assembled phases can arise at low temperature, depending on the shape of like and unlike interactions. Among them, stri...
A charge-density machine-learning workflow for computing the infrared spectrum of molecules
We present a machine-learning workflow for the calculation of the infrared spectrum of molecules and more generally of other temperature-dependent electronic observables. The main idea is to use the J...
Qubit encodings for lattices of dipolar planar rotors
Near term quantum devices have recently garnered significant interest as promising candidates for investigating difficult-to-probe regimes in many-body physics. To this end, various qubit encoding sch...
A pseudo-fermion propagator approach to the fermion sign problem
In this work, within the framework of path integral Monte Carlo, we construct a pseudo-fermion propagator by replacing the original fermionic determinant with its absolute value. This modified propaga...
Hydrodynamics in semidilute polyelectrolyte solutions and complex coacervates
It is generally assumed that hydrodynamics in dense polyelectrolyte (PE) solutions, such as semidilute PE solutions and PE complex coacervates, is heavily screened and inconsequential. Here, using mes...
Hydrophobic collapse and ion channel connectivity in polymeric model membranes with gradient side chain length distributions
The phase separation of four hydrated polymeric model membranes generated by coarse grained simulations is studied in detail. We consider polymeric architectures with hydrophobic backbones, composed o...
Adsorbate phase transitions on nanoclusters from nested sampling
Nested sampling was employed to investigate adsorption equilibria on the truncated-octahedral Lennard-Jones (LJ) nanocluster LJ38 (also commonly denoted TO38) while systematically varying adsorbate–su...
Effect of spatial dimensionality on the interplay between spinodal decomposition and wetting in multicomponent mixtures
We utilize mesoscale Cahn–Hilliard-based phase-field simulations to explore the effects of spatial dimensionality on wetting-influenced phase separation in binary and ternary mixtures. A comparison of...
Smoothed dissipative particle dynamics for mesoscale advection–diffusion–reaction problems
Smoothed dissipative particle dynamics (SDPD) is a widely used particle-based method for modeling soft matter systems at mesoscopic and macroscopic scales, offering thermodynamic consistency and direc...
On the origin of the hidden symmetry in the asymmetric quantum Rabi model
The introduction of an asymmetric term into the quantum Rabi model generally lifts energy-level degeneracies. However, when the asymmetry parameter takes specific multiples of the bosonic mode frequen...
Ground state quantum chemistry, excited state dynamics, and time-resolved x-ray absorption spectroscopy of substituted thiophenols
Time-resolved x-ray absorption spectroscopy is at present rapidly gaining popularity as a powerful analytic technique for studying electronically excited molecules. The method effectively combines the...
A unified diagrammatic formulation of single-reference and multi-reference random phase approximations: The particle–hole and particle–particle channels
A diagrammatic multi-reference generalization of many-body perturbation theory was recently introduced [Wang et al., J. Phys. Chem. Lett. 16, 3047 (2025)]. This framework allows us to extend single-re...