The Journal of Chemical Physics
Articles in this Issue
Phase diagram and global structure search of bismuth using machine learning potential
Bismuth’s (Bi) unique high-pressure phase behavior has long attracted significant interest. Despite their significance in both technological applications and fundamental research, comprehensive and ac...
SAFT-VR Sum: Equation of state and transport properties from <i>ab initio</i> -derived Sutherland sum potentials
In recent decades, Statistical Associating Fluid Theory (SAFT) has advanced both in the accuracy of the underlying perturbation theory and in the representation of increasingly realistic molecular int...
Introducing a dielectric bath embedding theory for embedded electronic structure calculations in heterogeneous catalysis
Even after decades of electronic structure theory development, accurate modeling of reactions at metallic surfaces remains challenging. The most widely used method, i.e., density functional theory, ca...
Data-driven prediction of ionic conductivity in solid-state electrolytes with machine learning and large language models
Solid-state electrolytes (SSEs) are attractive for next-generation lithium-ion batteries due to improved safety and stability, but their low room-temperature ionic conductivity hinders practical appli...
Molecular architecture of block-polymer brushes for underwater oil droplet catch-and-release: A constant-pH hybrid Monte Carlo molecular-dynamics study
We quantify how block-brush architecture controls the underwater catch-and-release of oil droplets by poly([2-(methacryloyloxy)ethyl]trimethylammonium chloride) (PMETAC)–poly(2-(dimethylamino)ethyl me...
Initial conditions for surface hopping trajectories from the VSCF-Wigner distribution
In trajectory surface hopping (TSH) simulations, initial conditions are typically generated using harmonic Wigner distributions, which assume independent harmonic normal modes. While this assumption f...
The XPS of azines: A comparative study
A detailed analysis is presented of the X-ray Photoelectron Spectroscopy (XPS) of thin films of three azines: pyrazine, pyridine, and pyrimidine. This includes not only the binding energies of the var...
The extraordinary importance of self-avoiding behavior in two-dimensional polymers: Insights from large-deviation theory
Some recent work pointed out the usefulness of taking a large-deviation perspective when trying to extract anything resembling a macroscopic order parameter from a computer simulation. In this paper,...
Solid-angle based nearest-neighbor algorithm adapted for systems with low coordination number
Nearest-neighbor identification is central to the analysis of local structure in condensed matter systems. The solid-angle-based nearest-neighbor (SANN) algorithm is widely used, offering a parameter-...
Coarse-grained torsional potential of polypeptide backbone by fragment molecular orbital method: Dependence on coarse-graining scheme
Coarse graining of polymer chains involves a usually arbitrary assignment of atoms to extended sites. In this work, we use the scale-consistent theory of coarse graining, in which all-atom potential e...
New range-separated screened and full-range hybrid functionals
We develop and assess new full-range and range-separated (RS) hybrid density functionals combining G96 or WC exchange with Perdew–Burke–Ernzerhof (PBE) and Lee–Yang–Parr correlations. The B1-type full...
Mechanical and electrical anharmonicity in the infrared spectra of graphene fragments: From planar polycyclic aromatic hydrocarbons to buckybowls
Polycyclic aromatic hydrocarbons (PAHs) and their curved buckybowl derivatives are key motifs in combustion, atmospheric, and astrochemical environments, as well as fundamental building blocks of grap...
Ab initio mixed polarizabilities responsible for the Raman-forbidden <i>ν</i> 2 transition in carbon dioxide molecule
The vibrational parity of a centrosymmetric molecule can be broken in the Raman spectra when the electric-dipole (E1) virtual transitions are accompanied by the electric-quadrupole (E2) or magnetic-di...
Accurate and robust analysis of molecular kinetics with random features
Metastable states and the conformational transitions in between them are key to understanding the dynamical behavior and function of large-scale molecular systems. By combining basic dimensionality re...
Influence of magnetic nanoparticle diameter on three-layer MEMS actuation via Casimir and hydrodynamic forces
Here, we investigate the dynamical response of a three-layer microsystem, with a ferrofluid as the intervening layer, to variations in the optical properties of the interacting components under the in...
Bath-induced stabilization of classical non-linear response in two-dimensional infrared spectroscopy
A characteristic feature of the nonlinear response of integrable classical systems is divergence at long times, a consequence of the continuous spectrum of oscillation frequencies possible in anharmon...
Correlation functions in heterodyne optical fiber dynamic light scattering: A laser velocimetry method for tracking active matter at the nanoscale
Heterodyne dynamic light scattering is a powerful interferometer allowing determination of velocities and directions of nano-sized objects that are too small to be tracked using conventional optical m...
Lindblad theory for incoherently driven electron transport in molecular nanojunctions
We study electron transport in molecular nanojunctions that are driven by incoherent radiation using Markovian quantum dynamics based on the Lindblad quantum master equation. General expressions for t...
Molecular insight on ultra-confined ionic transport in wetting films: The key role of friction
Nanofluidic transport is ubiquitous in natural systems, from extracellular communication in biology to geological phenomena, and promotes the emergence of new technologies such as energy harvesting an...
Aggregation of polyampholytes: Influence of salt concentration
We study the salt-dependent self-assembly of polyampholytes (PAs) using coarse-grained molecular dynamics simulations with explicit mobile salt ions, supported by theoretical analysis within the rando...