The Journal of Chemical Physics
Articles in this Issue
Microscopic theory of activated ion hopping in polymerized ionic liquids and glasses
We combine polymer integral equation theory of structure with microscopic dynamical theories of activated relaxation to formulate a theory of ion hopping in supercooled polymerized ionic liquids (Poly...
Kinetics of phase transition in nonreciprocal mixtures of passive and chemophoretically active particles
We study phase separation kinetics in two-dimensional binary mixtures of active and passive colloids. An active particle acts as a source of the chemical gradient to induce phoretic motion among the p...
A compartmentalized model of multiphase chemical kinetics
There are significant challenges in predicting multiphase chemical kinetics due to the complex coupling of reaction and mass transport across a phase boundary (i.e., interface). Here, we describe a fr...
Heterostructure engineering for wurtzite LaN
Wurtzite LaN (wz-LaN) is a semiconducting nitride with favorable piezoelectric and ferroelectric properties, making it promising for applications in electronics. We use first-principles density functi...
Binder and monomer valencies determine the extent of collapse and reswelling of chromatin
Multivalent DNA-bridging protein-mediated collapse of chromatin polymers have long been established as one of the driving factors in chromatin organization inside cells. These multivalent proteins can...
Triply bonded C≡C characteristics between planar hypercoordinate carbons in a two-dimensional Be4C3 monolayer
We report the discovery of two 2D Be4C3 monolayers—o-Be4C3 and m-Be4C3—as the lowest-energy structures, each exhibiting unique planar hypercoordinate carbon bonding characteristics. Both monolayers fe...
From internal state variables to fluctuations in glass-forming materials: The linear dynamic heat capacity, expansivity, and compressibility
Several macroscopic-phenomenological theories exist that account for dissipative effects in the dynamic behavior of glass-forming materials. Thermodynamics with internal state variables, for example,...
Singular transport in non-equilibrium strongly internal-coupled 1D tilted field spin-1/2 chain
Non-equilibrium spin-chain systems have been attracting increasing interest in energy transport. This work studies a one-dimensional non-equilibrium Ising chain immersed in a tilted magnetic field, wh...
Topological constraints on proton dynamics in water clusters
Interconversion of H-bond configurations is an essential element of the water cluster dynamics. Different local mechanisms form pathways between H-bond configurations—intrabond motion of all protons i...
Internal friction and energy dissipation during fracture in silicate glasses
To obtain a deeper insight into the nature of energy dissipation during fracture, the internal friction of 13 borosilicate, aluminosilicate, soda-lime, and lead-containing glasses, for which inert cra...
Understanding pathway complexity in assembly mechanisms of hydrophobic peptides in water: Insights from atomistic simulations via event tracking
Complex pathways in spontaneous molecular assemblies have been envisaged to be crucial factors in determining diverse outcomes desirable for materials design. Computer simulations can be instrumental...
Quantitative relations between nearest-neighbor persistence and slow heterogeneous dynamics in supercooled liquids
Using molecular dynamics simulations of a binary Lennard-Jones model of glass-forming liquids, we examine how the decay of the normalized neighbor-persistence function CB(t), which decays from unity a...
EOM-CCSD calculation of metal K pre-edge spectra: 3d transition metal tetrachlorides
The metal K pre-edge spectra of 3d transition metal tetrachlorides (MCl4, M = Ti, Fe, Co, Ni, and Cu) are obtained using the equation of motion coupled cluster (EOM-CC) approach. These spectra are pri...
Iodine recombination in xenon solvent: Clusters in the gas to liquid-like state transition
Supercritical fluids (SCFs) have attracted significant attention as solvents for chemical reactions due to their unique properties, such as high diffusivity, low viscosity, and tunable solvation prope...
Theoretical modeling of adsorption isotherms and isosteric heat of associating and non-associating fluids using the two-dimensional SAFT-VR Mie approach
In this work, the two-dimensional Statistical Associating Fluid Theory for fluids interacting via Mie pair potentials (2D-SAFT-VR Mie) is applied to model adsorption isotherms and isosteric heat of ad...
Mechanism of nitrous oxide (HONO) formation in D-layer of ionosphere
Nitrous oxide (HONO) is an active oxidant and a major source of hydroxyl radicals in the D-layer of the ionosphere (60–90 km above the Earth’s surface). However, the mechanism underlying the formation...
Patterns in two-dimensional spectra can identify broken rovibrational selection rules
The spectroscopically allowed rovibrational transitions for a symmetric top molecule are ΔK = 0 for parallel bands and ΔK = ±1 for perpendicular bands. However, perturbations and mixings can cause qua...
Maximum entropy inference of reaction–diffusion models
Reaction–diffusion equations are commonly used to model a diverse array of complex systems, including biological, chemical, and physical processes. Typically, these models are phenomenological, requir...
Understanding the polaritonic ground state in cavity quantum electrodynamics
Molecular polaritons arise when molecules interact so strongly with light that they become entangled with each other. This light–matter hybridization alters the chemical and physical properties of the...
ReaxFF studies of surface fluorination of alumina and etching of alumina/aluminum metal heterostructures under gas-phase hydrogen fluoride exposure
The self-limiting surface conversion reactions of alumina and alumina/aluminum metal heterostructures under HF exposure are studied at 1250 and 750 K, respectively, using a newly developed Al/O/H/F Re...
Mitigation of the confinement-induced dielectric constant reduction via binary mixing strategy for energy storage applications
The dielectric constant of electrolytes, typically assumed constant at the macroscale, exhibits significant reduction under nanoscale confinement (<10 nm), as observed in confined liquids such...
Effect of carrier dynamics on mode shift in the ultrafast timescale of perovskite microlasers
In semiconductor-based microlasers, the lasing performance and device properties are closely related to the behavior of the excited carriers. Comprehending their laser mechanisms and controlling laser...
The model of sub-bandgap light induced all-optical luminescence switching of lead-halide perovskite microcrystals
The phenomenon of sub-bandgap light induced luminescence switching for lead tribromide perovskite microcrystals with excess lead was recently discovered by Wan et al., Adv. Mater. 35, 2209851 (2023)....
Characterization of negative differential resistance in asymmetric nanopores obtained from two soluble electrolytes
Negative differential resistance (NDR) phenomena in nanofluidic diodes are characterized by a decrease in the electrical current with the increase in the transmembrane potential beyond a system-depend...
On the determinants of electron transfer reorganization energy in a cytochrome P450: cytochrome b5 complex. A combined quantum mechanics and molecular dynamics simulation study
The electron transfer steps in the catalytic cycle of cytochrome P450 (CYP) enzymes, ubiquitous proteins with key roles in processes such as drug metabolism and steroidogenesis, are often rate-limitin...