The Journal of Chemical Physics
Articles in this Issue
Impact of network architecture on the exciton dynamics in an open quantum battery
Understanding the interplay between network architecture and exciton dynamics is crucial for optimizing the performance of open quantum systems, particularly in excitonic quantum batteries (QBs). This...
Geometry-originated universal relation for arbitrary convex hard particles
We have discovered that two significant quantities within hard particle systems, the probability of successfully inserting an additional particle at random and the scale distribution function, can be...
Deterministic optimization of Jastrow factors
Highly flexible Jastrow factors have found significant use in stochastic electronic structure methods such as variational Monte Carlo (VMC) and diffusion Monte Carlo, as well as in quantum chemical tr...
Semilocal Pauli kinetic potential for orbital-free density functional theory, with an application to jellium clusters
The kinetic energy (KE) functional development has been a well-established research field for several decades, but there are only a few studies that considered the KE Pauli potential as the main quant...
Interfacial stability and strain-modulated electronic properties in LaAlO3/SrTiO3 (110) heterostructures: A first-principles study
Perovskite oxide interfaces exhibit functional properties that are absent in their bulk counterparts. Compared to the well-studied LaAlO3/SrTiO3 (001) interface, the LaAlO3/SrTiO3 (110) interface rema...
Spin-controlled stimulated echo formed in molecular triads through photodriven quantum teleportation
A new protocol for recording correlations in the spin system preserved during photodriven quantum teleportation in molecular triads is proposed. It is assumed that an electron can be transferred from...
Quantifying fast structural relaxations in oxide V2O3 thin films
Vanadium sesquioxide (V2O3) attracts considerable interest due to its high technological potential in many devices for resistive switching, energy storage, catalysis, etc. To harness the full potentia...
Mechanistic insights into formose side reactions: Cannizzaro disproportionation and competing pathways
As a leading candidate for prebiotic synthesis of carbohydrates, the formose reaction has been the subject of extensive investigation. However, formaldehyde’s reactivity enables competing pathways tha...
Glassy dynamics and a growing structural length scale in supercooled nanoparticles
We use molecular dynamics simulation to study the relationship between structure and dynamics in supercooled binary Lennard-Jones nanoparticles over a range of particle sizes. The glass transition tem...
Observation of thickness dependent anomalous spin filtration in MoS2 ultra-thin films
This study exposes novel spin filtering phenomena in ultra-thin MoS2 films deposited on indium tin oxide (ITO) substrates. The novelty lies in the explicit dependence of spin polarization and filterin...
Erratum: “First-principles evaluation of the second harmonic generation response of reference organic and inorganic crystals” [J. Chem. Phys. 158, 064707 (2023)]
Enhanced nonreciprocal energy radiator by magneto-optical material InAs-based square hollow Si pillars
In recent years, the value of research in the field of nonreciprocal energy radiation has been increasing. However, at present, the study of nonreciprocal structures with polarization independence and...
Self-referenced readout of nanopore translocation signals using localized electrometry
For the past two decades, the ionic current blockade-based readout approach has been the basis of nanopore single-molecule sensing technology. Here, we introduce “nanopore electrometry,” a readout met...
From binding to detox: A predictive framework for supramolecular drug capture by cucurbiturils
The pumpkin-like supramolecular container Cucurbit[8]uril (CB8) is a promising drug carrier and detoxifier that stably coordinates a series of structurally diverse guests with high association constan...
Richardson–Gaudin states of non-zero seniority. II. Single-reference treatment of strong correlation
Strongly correlated systems are well described as a configuration interaction of Slater determinants classified by their number of unpaired electrons. This treatment is, however, unfeasible. In this p...
Thermal properties of Na2CO3–NaCl–KCl ternary eutectic salt for high-temperature thermal energy storage: Experimental and deep potential molecular dynamics combined
With the global energy structure transitioning toward decarbonization, molten salts serve as critical media for efficient thermal energy storage and transfer in large-scale utilization of renewable en...
Directed light emission from monolayers on 2D materials via optical interferences
Two-dimensional materials provide a rich platform to explore phenomena such as emerging electronic and excitonic states, strong light–matter coupling, and new optoelectronic device concepts. The optic...
Modulating magneto-photoluminescence effects in 3D lead halide perovskites via halide-component dependent Rashba spin–orbit coupling
Three-dimensional lead halide perovskites (3D LHPs) exhibit giant Rashba spin–orbit coupling (SOC) due to their inherent lattice asymmetry and heavy-metal composition; yet, the impact of Rashba SOC on...
Diffusive transport through nanopores: What the size of a molecule is?
A flexible molecule can adjust its shape to diffuse through a pore having a diameter smaller than its average dimension. The fluctuations of molecular dimensions as well as the rotations of the molecu...
Coherent modified Redfield approach to describe photoinduced proton-coupled electron transfer
Coherent modified Redfield theory is employed to describe photoinduced proton-coupled electron transfer for a model Hamiltonian. This formalism is an extension of Redfield theory to capture weak to mo...
Effects of guest molecular occupancy and electric field on thermal conductivity of CO2 hydrates
CO2 hydrate technology plays a pivotal role in carbon dioxide capture/storage, gas separation, and natural gas recovery from natural gas hydrates, while simultaneously serving as a cost-effective phas...
Testing the approximations in large-scale simulations of systems with gravitational forces
In simulations of galaxies and structures in the universe, the particle-particle–particle-mesh “PPPM” (P3M) or “TreePM” approximations are used. The forces from objects at large distances are replaced...
Halogen anion (Cl−, Br−) and alkali metal cation (Cs+, K+, Rb+) synergistic binding behaviors using a belt shaped dual-functional hydrocarbon receptor
The belt shaped functionalized hydrocarbon receptors have attracted great interest because of their special “frustum-like” configuration, in which the openings at the upper and lower ends (dual-functi...
Excited-state properties of functionalized corrole photosensitizers: Insights from ultrafast experiments and quantum mechanical calculations
Corrole complex, as a new generation of porphyrin photosensitizer, shows promising applications in photodynamic therapy and optical imaging due to their unique structure and properties. However, lack...
Nuclear quantum and H/D isotope effects on hydrogen-bond symmetrization in lithium hydroxide crystals at high pressure
Molecular crystals with hydrogen bonds undergo a phase transition and symmetrization of the hydrogen-bond network at high pressures. Lithium hydroxide (LiOH) also undergoes a similar phenomenon; howev...