The Journal of Chemical Physics
Articles in this Issue
Numerical study of the effect of the relative mobilities of chemical components on the non-solvent induced phase separation process for membrane elaboration
The filtration membranes are often elaborated through a phase separation process where a polymer rich phase and a polymer poor phase spontaneously form through spinodal decomposition. One process that...
High-resolution photofragmentation spectroscopy and global vibronic modeling of N2O+ <i>X</i> 2Π and <i>A</i> 2Σ+ states
The spectral signature of N2O+ has been measured in the 30 500–32 500 cm−1 region at high spectral resolution by photodissociation spectroscopy using the STARGATE setup. Seventeen vibronic bands were...
Dual effect of cholesterol on interfacial water dynamics in lipid membranes: Interplay between membrane packing and hydration
Water contained within biological membranes plays a critical role in maintaining the separation between intracellular and extracellular environments and facilitating biochemical processes. Variations...
Efficient spectra from atomistic simulation: A generalized master equation study of the air–water interface
Computing condensed phase spectra from atomistic simulations requires calculating correlation functions from molecular dynamics and can be very expensive. A totally general, data-driven method to redu...
Low-rank matrix and tensor approximations for compression of machine-learning interatomic potentials
Machine-learning interatomic potentials (MLIPs) have become a mainstay in computationally guided materials science, surpassing traditional force fields due to their flexible functional form and superi...
Relativistic core–valence-separated equation-of-motion coupled-cluster singles and doubles method: Efficient implementation and benchmark calculations
An efficient implementation for the relativistic exact two-component core–valence-separated equation-of-motion coupled-cluster singles and doubles (X2C-CVS-EOM-CCSD) method is reported. The explicit e...
Cavity-modified nonequilibrium Fermi’s golden rule rate coefficients from cavity-free inputs
The Nonequilibrium Fermi’s Golden Rule (NE-FGR) provides a convenient theoretical framework for calculating the charge transfer (CT) rate between a photoexcited bright donor electronic state and a dar...
Analyzing the response of exchange–correlation potentials of chain-like molecules to electric fields by Kohn–Sham inversion and evaluation of the response within the random phase approximation
Kohn–Sham inversion based on CCSD(T) (coupled cluster singles doubles with perturbative triples) electron densities is employed to calculate the response of the exchange–correlation (XC) potential to...
Quantum simulation of electron energy loss spectroscopy for battery materials
The dynamic structure factor (DSF) is a central quantity for interpreting a vast array of inelastic scattering experiments in chemistry and materials science, but its accurate simulation poses a consi...
Erratum: “Developments and further applications of ephemeral data derived potentials” [J. Chem. Phys. 159, 144801 (2023)]
Perspectives on surface sum-frequency spectroscopy
This paper explores possible improvements to surface-specific sum-frequency spectroscopy toward a more versatile and powerful surface probe. Several suggestions are made to broaden the applicability o...
Development of SAFT-based heteronuclear fused coarse-grained models of short alkanes and their mixtures with carbon dioxide and nitrogen
Coarse-grained models for short n-alkanes were developed that capture the vapor–liquid equilibria of both their pure components and their mixtures with carbon dioxide (CO2) and nitrogen (N2) over a wi...
Kinetic photocycle description of photochemically induced dynamic nuclear polarization for dye-sensitized solid-state NMR spectroscopy
Solid-state photochemically induced dynamic nuclear polarization (photo-CIDNP) enables the amplification of the nuclear magnetic resonance (NMR) signal in linked donor–acceptor (D–A) systems under lig...
Understanding of molecular motions in nonadiabatic photoisomerization dynamics of cis-stilbene with on-the-fly simulation of transient absorption pump–probe spectra
Theoretical simulations of time-resolved transient absorption spectra, combining on-the-fly trajectory surface hopping with doorway–window formalism, provide a powerful approach to unravel the nonadia...
Temperature induced metallicity of the Si(001) surface: Insights from molecular dynamics simulations with machine learned interatomic potentials
The temperature-dependent structural dynamics of Si dimers on the reconstructed Si(001) surface are investigated using molecular dynamics simulations with a newly developed machine learned interatomic...
Superionicity in ammonium polyhydrides at extreme pressures
Polyhydrides have been shown to form novel structures at high pressure, which may be found in the interiors of giant planets. With density functional molecular dynamics simulations, we studied the beh...
Erratum: “Interactions-driven structural morphology and motion in two-dimensional active Brownian systems” [J. Chem. Phys. 163, 194902 (2025)]
A patchy-particle three-dimensional octagonal quasicrystal
We devise an ideal three-dimensional octagonal quasicrystal that is based upon the two-dimensional Ammann–Beenker tiling and that is potentially suitable for realization with patchy particles. Based o...
Analytic polarizability and vibrational Raman spectra from constrained nuclear-electronic orbital density functional theory
Accurate and efficient simulation of vibrational Raman spectra for systems with strong anharmonicity and nuclear quantum effects remains challenging. Herein, we apply the recently developed constraine...
Second harmonic generation observed by dielectric relaxation at high electric fields: SHG without optics
We have measured second harmonic generation via the nonlinear dielectric permittivity of a polar glass-forming liquid, propylene glycol, with the inversion symmetry of the liquid broken by applying a...
Representation of electron–nucleus cusps in Slater and Gaussian basis sets
Prior to spherical averaging, the Coulomb cusp of exact electron densities is described by an equation involving two parameters: the nuclear charge Z and a vector quantifying the cusp anisotropy due t...
Interfacial ion hydration and electrostatics govern salt precipitation and crystal morphology
Salt precipitation, a phenomenon central to processes such as soil salinization, water treatment, and energy storage, is dictated by nanoscale hydration and electrostatic interactions at crystal inter...
Stochastic representation of time-evolving neural network-based wavefunctions
Solving the time-dependent Schrödinger equation (TDSE) is pivotal for modeling nonadiabatic electron dynamics, a key process in ultrafast spectroscopy and laser–matter interactions. However, exact sol...
Chirality, confinement, and dimensionality govern re-entrant transitions in active matter
The non-equilibrium dynamics of individual chiral active particles underpin the complex behavior of chiral active matter. Here, we present an exact analytical framework, supported by simulations, to c...
Quantum one-dimensional materials at low temperature: Pre-critical effects, long-range correlations, and specific heats
In 1925, Ising showed that a one-dimensional (1D) system of particles that interact with short-range intermolecular forces cannot exhibit a phase transition at finite temperatures. However, he also fo...