The Journal of Chemical Physics
Articles in this Issue
Effects of solvation structure, aggregation, and dynamic heterogeneity in highly concentrated electrolytes
Understanding ion transport in highly concentrated electrolytes requires establishing clear connections between local structural organization and dynamical response. Here, we performed molecular dynam...
Rational design of oxygen-vacancy-rich MnO nanoparticles anchored on meteorite crater-like carbon skeleton for high-performance aqueous zinc-ion battery cathodes
Aqueous zinc ion batteries (AZIBs) have garnered significant attention as promising candidates for large-scale energy storage systems, owing to their high energy density, cost-effectiveness, inherent...
Ion solvation under gigapascal pressure
Ion solvation in a range of gigapascal (GPa) pressure is of great significance for high-pressure chemical synthesis and circulation of matter within the Earth’s interior. We perform neutron scattering...
Interplay of distinct modes of charge regulation on poly-acid ionization and conformation
We adapt the Edwards–Muthukumar theoretical framework for a single polymer chain to investigate the interplay between proton binding and counterion condensation for poly-acids. We find that changes to...
Decoherence of Morse oscillator in the presence of dissipationless environment
The much-studied Morse oscillator (MO) is couched here in the context of an open quantum system, in which the interaction with the quantum environment, however, is taken to commute with the subsystem...
Fast spectral solver for viscoelastic structures under oscillatory flow in free space or wall-bounded domains: Applications to quartz crystal microbalance and force spectroscopy
We present a fast spectral solver for the linear response of viscoelastic structures under oscillatory flow either in free space or close to a flat moving wall. The scheme works in the frequency domai...
Key factors in semi-generic coarse-grained modeling of solid polymer electrolytes
Given the long length and time scales of interest and strong interactions present in solid polymer electrolytes, coarse-grained molecular models can be useful in understanding the molecular basis of t...
Magnetic Co-tip control of quantum states in a triple-decker sandwich molecule: Mechanistic insights from DFT/HEOM simulations
The manipulation of quantum states in triple-decker organometallic molecules remains challenging due to their complex many-body interactions. In this study, we combine density functional theory (DFT)...
Non-equilibrium lifetimes of DNA under electronic current in a molecular junction
We investigate the non-equilibrium mechanical motion of double-stranded DNA in a molecular junction under electronic current using Keldysh–Langevin molecular dynamics. Non-equilibrium electronic force...
Dielectric permittivity of water confined in stacks of charged lipid layers: Extracting profiles from molecular dynamics simulations using a modified Poisson–Boltzmann equation
Most organic and inorganic surfaces (e.g., glass or lipid membranes) become charged in aqueous solutions. The resulting ionic distribution induces effective interactions between the charged surfaces,...
Thermochemical properties of small rhenium molecules: ReC, ReN, ReO, ReS, and ReC2
The rhenium-containing molecules ReC, ReN, ReO, ReS, and ReC2 have been investigated using a pulsed laser ablation supersonic beam molecular source in resonant two-photon ionization experiments with t...
An internally contracted multireference coupled cluster treatment of the CO ground state in a wide range of internuclear distances
The internally contracted multireference coupled cluster (ic-MRCC) method was applied for large-scale calculations of the potential energy curve and the permanent dipole moment function (DMF) for the...
Optical and electrical properties of PEDOT:PSS doped with polar solvents
Poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS) has become one of the most widely used conductive polymers due to its stable conductivity, good flexibility, high light transmittan...
Reduced-cost relativistic equation-of-motion coupled cluster method based on frozen natural spinors: A state-specific approach
We present the theoretical framework, implementation, and benchmark results for a reduced-cost relativistic equation-of-motion coupled cluster singles and doubles (EOM-CCSD) method based on state-spec...
Electron impact study for CH2F2 over a wide energy range (0.1–5000 eV)
In the present work, we have carried out a comprehensive electron interaction study with an important hydrofluorocarbon gas, difluoromethane (CH2F2), over a wide energy range (0.1–5000 eV). Various el...
Assessing properties of Al and Ga dopants in ZnSe
ZnSe is a material that has been studied in the past for its use in optoelectronics such as light-emitting diodes and lasers. More recently, ZnSe has become a material of interest for quantum computin...
Chain dynamics and conductivity of polymerized ionic liquids: Effects of electrostatic correlation and chain length
Polymerized ionic liquids (PILs) exhibit complex ion transport dynamics that are central to advancing energy storage design. In this work, we employ coarse-grained molecular dynamics simulations with...
Non-Markovian waiting-time distribution for electron transport through a vibrating molecular junction
A thorough understanding of electronic transport through molecular junctions in the presence of molecular vibrations is crucial for the technical progress of molecular electronics. In this work, we fi...
Chirality transfer in lyotropic twist–bend nematics
Using molecular simulations and classical density functional theory, we study the liquid-crystalline phase behavior of a series of bent rod-like mesogens with a controlled degree of chirality introduc...
Understanding failures in electronic structure methods arising from the geometric phase effect
The geometric phase effect arises from the dependence on the nuclear coordinates in the electronic Hamiltonian, leading to sign changes of the electronic wave functions upon traversal of certain paths...
Erratum: “Two packing pathways of Janus-like homopolymer-grafted nanoparticles at fluid–fluid interfaces” [J. Chem. Phys. 163, 134903 (2025)]
New spectra of (HCl)3 and (HCl)4: Is the tetramer planar?
Spectra of HCl trimer and tetramer are studied in the H–Cl fundamental stretch region using a rapid-scan optical parametric oscillator source to probe a pulsed supersonic slit jet expansion. Compared...
A general molecular-scale dynamic memristor model based on non-steady-state charge transport kinetics and its information processing capability in reservoir computing
Non-steady-state molecular-scale dynamics, where fast electron transport couples with slow chemical state evolution, underpins the complex behaviors of molecular memristors, yet a general model linkin...
Simulation of organic liquid and glass: Results for <i>ortho</i> -terphenyl (OTP) and curve fitting
Accurate organic forcefield calculations of the temperature-dependent volumetric behavior of ortho-terphenyl (OTP) have been undertaken and analysis of simulation results using different curve fitting...
Effects of geometric parameters and wettability on pattern collapse in nanoscale systems
Pattern collapse during the drying process following wet cleaning in semiconductor manufacturing has emerged as a critical challenge, significantly impacting chip yield and device reliability. To bett...