The Journal of Chemical Physics
Articles in this Issue
On the build-up of effective hyperuniformity from large globular colloidal aggregates
A simple three-dimensional model of a fluid whose constituent particles interact via a short range attractive and long range repulsive potential is used to model the aggregation into large spherical-l...
Large-scale sparse wave function circuit simulator for applications with the variational quantum eigensolver
The standard paradigm for state preparation on quantum computers for the simulation of physical systems in the near term has been widely explored with different algorithmic methods. One such approach...
Temperature and pressure effects on the surface structure of liquid gallium
Liquid gallium exhibits a unique metallic-covalent coexistence. Leveraging the volume constant pressure molecular dynamics method and a well-trained neural network potential, we study the evolution of...
The time-fractional Schrödinger equation in the context of non-Markovian dynamics with dissipation
In this paper, we examine the time-fractional Schrödinger equation from the perspective of non-Markovian dynamics in dissipative systems. First, we determine the range of the fractional derivative’s o...
Polariton spectra under the collective coupling regime. II. 2D non-linear spectra
In our previous work [Mondal et al., J. Chem. Phys. 162, 014114 (2025)], we developed several efficient computational approaches to simulate exciton–polariton dynamics described by the Holstein–Tavis–...
Exploring atom-pairwise and many-body dispersion corrections for the BEEF-vdW functional
The Bayesian error estimation functional (BEEF-vdW) is widely used in surface science and catalysis, because it provides a balanced description of molecular, surface, and solid state systems, along wi...
The Manhattan exciton size: A physically tractable delocalization measure
Delocalized excitations, denoted excitons, play an important role in many systems in chemical physics. The characterization of their extent of delocalization is a crucial element in understanding thes...
On the complex hydrogen-bond network structural dynamics of liquid methanol: Chains, rings, bifurcations, and lifetimes
Solvation plays a pivotal role in chemistry to effectively steer chemical reactions. While liquid water has been extensively studied, our molecular-level knowledge of other associated liquids capable...
Nonlinear optical spectroscopy of open quantum systems
The development of experimental techniques at the nanoscale has enabled the performance of spectroscopic measurements on single-molecule current-carrying junctions. These experiments serve as a natura...
A new interaction potential for Cl−, Li+, Na+, and Ca+2 in methanol solutions using the scaled charges concept
The Madrid-2019 intermolecular potential was developed for use in molecular simulations of salty aqueous solutions. The selection of the accurate TIP4P/2005 potential for water and the adoption of sca...
Coacervation drives morphological diversity of mRNA encapsulating nanoparticles
The spatial arrangement of components within an mRNA encapsulating nanoparticle has consequences for its thermal stability, which is a key parameter for therapeutic utility. The mesostructure of mRNA...
Scattering-based structural inversion of soft materials via Kolmogorov–Arnold networks
Small-angle scattering techniques are indispensable tools for probing the structure of soft materials. However, traditional analytical models often face limitations in structural inversion for complex...
Characterizing the photodissociation dynamics of HPCO in the S1 band
A full-dimensional potential energy surface (PES) represented by the neural network method for the first excited state S1(1A″) of HPCO is reported for the first time. The PES was constructed based on...
A NEMD approach to the melt-front evolution under gravity
Modeling the evolution of the melt front under gravity in the presence of a horizontal thermal gradient is a challenging issue, hitherto tackled exclusively with the concepts and tools of computationa...
Spin polarization generated by reversible doublet-quartet transitions in photoexcited chromophore-radical conjugates
Light-induced spin polarization can be produced in chromophore-radical conjugates by reversible transitions between the excited trip-doublet and trip-quartet states. The precise origin of this polariz...
Hydrogen bonds vs RMSD: Geometric reaction coordinates for protein folding
Reaction coordinates are a useful tool that allows the complex dynamics of a protein in high-dimensional phase space to be projected onto a much simpler model with only a few degrees of freedom, while...
Advances in plasma-driven solution electrochemistry
Energetic species produced by gas-phase plasmas that impinge on a liquid surface can initiate physicochemical processes at the gas/liquid interface and in the liquid phase. The interaction of these en...
State-to-state integral cross sections for the Cl + CHD3 (<i>v</i>CH = 0,1) → HCl + CD3 reactions
To precisely study the effect of CH stretch excitation, we calculate the first seven-dimensional state-to-state integral cross sections (ICSs) for the Cl + CHD3(vCH = 0,1) → HCl + CD3 reactions using...
Impact of disorder on the exciton dynamics of an open quantum battery
Quantum batteries (QBs) have garnered attention as candidates for energy storage devices due to their inherent quantum advantages over classical electrochemical batteries. However, owing to the vulner...
Breaking the mold: Overcoming the time constraints of molecular dynamics on general-purpose hardware
The evolution of molecular dynamics (MD) simulations has been intimately linked to that of computing hardware. For decades following the creation of MD, simulations have improved with computing power...
Environment-limited transfer of angular momentum in Bose liquids
Impurity motion in a many-body environment has been a central issue in the field of low-temperature physics for decades. In bosonic quantum fluids, the onset of a drag force experienced by point-like...
Resolving dispersive diffusion in layered perovskites with photocurrent-detected transient gratings
Coexistence of excitons and free charge carriers can complicate conventional spectroscopic studies of transport mechanisms in layered perovskite solar cells. Because of their large concentrations and...
Transient Raman observation and bond properties of a mixed dihalide radical anion in water
An elusive short-lived mixed dihalide radical anion (BrCl·−), produced in water by radiation-induced reactions, has been observed and analyzed by time-resolved resonance Raman spectroscopy (TRRR) and...
Selective adsorption mechanism of a new combined collector on the surfaces of quartz and potassium feldspar
This study presents a novel methodology for the separation of quartz and feldspar under neutral and weakly alkaline conditions. Ethyl-bis(dodecyl dimethyl ammonium bromide) (Gemini) is introduced as a...
Multi-center decomposition of molecular densities: A numerical perspective
In this study, we analyze various Iterative Stockholder Analysis (ISA) methods for molecular density partitioning, focusing on the numerical performance of the recently proposed Linear approximation o...