The Journal of Chemical Physics
Articles in this Issue
Resolving the body-order paradox of machine learning interatomic potentials
In many cases, the predictions of machine learning interatomic potentials (MLIPs) can be interpreted as a sum of body-ordered contributions, which is explicit when the model is directly built on neigh...
Practical integration of machine learning into <i>ab initio</i> calculations and workflows: Accelerating the SCF cycle via density matrix predictions
Data-driven approaches offer great potential for accelerating ab initio electronic structure calculations of molecules and materials, but their transferability is often limited due to the vast amount...
Phase diagram and criticality of the modified primitive electrolyte model in bulk and in inert and conducting confinement
Ionic fluids under conductive confinement are central to technologies such as batteries, supercapacitors, and fuel cells. Their interfacial behavior governs energy storage and electrochemical processe...
Asymmetry and coverage dependence in two-pulse correlation measurements of CO photodesorption from Pd(111): Insights from theory
Two-pulse correlation experiments performed using pulses of different intensities on Pd(111) with different CO coverages showed that the CO photodesorption probability depends on whether the strong or...
Glycine solvation in supercooled water
The study of glycine has recently attracted significant attention in various fields such as astrochemistry and hydrate formation. In the former case, several authors have speculated that glycine, comi...
The assembly and auto-assembly of hard arcuate particles in R2
Systems of hard major circular arcs show a (genuinely entropic) (auto-)assembly. Their densest-known optimal packings have a two-level positionally (and orientationally) ordered structure: first, a sp...
D-band width of Pd metallene rationally broadened by Pt alloying enables efficient performance toward hydrogen evolution reaction
Tailoring the electronic structure and surface adsorption characteristics of palladium (Pd) metallene is crucial for enhancing electrochemical hydrogen production via improved hydrogen evolution react...
Uncovering the excited-state intramolecular proton transfer and triplet formation pathways of 3-methyl-6-hydroxy-m-phthalic acid
Three dominant photorelaxation pathways—internal conversion, intramolecular proton transfer, and triplet formation—originating from the S1 state of 3-methyl-6-hydroxy-m-phthalic acid are investigated...
Binary cluster crystals formed by ultrasoft particles: Classical density functional theory
We provide evidence of the existence of cluster crystals formed by a binary mixture of ultrasoft, cluster-forming particles, interacting via a “generalized exponential model of index 4.” In an effort...
Escape from a channel
A challenge in biophysics is to devise mathematically tractable descriptions of complex processes in molecular and cellular biology. Twenty-five years ago, an elegant formalism was posited to describe...
Fast, accurate, and error-resilient variational quantum noise spectroscopy
Detecting and characterizing decoherence-inducing noise sources is critical for developing robust quantum technologies and deploying quantum sensors operating at molecular scales. However, current noi...
Analytic evaluation of dipole derivatives in constrained nuclear–electronic orbital framework: Impact of nuclear quantum effects on infrared intensities
Nuclear quantum effects, such as zero-point energy and tunneling, can significantly influence various molecular properties and, therefore, need to be considered in theoretical predictions, especially...
Emergent clusters in strongly confined systems
Driven suspensions, where energy is input at a particle scale, are a framework for understanding general principles of out-of-equilibrium organization. A large number of simple interacting units can g...
Branched hydrogen-bond motifs as quantitative signatures of the structure and dynamics of liquid alcohols
Hydrogen-bond (H-bond) networks dictate the self-assembly, dynamics, and macroscopic behavior of hydroxyl-containing liquids, yet their molecular determinants remain poorly defined. Here, we identify...
Onset of near constant loss under high AC voltage
Broadband dielectric measurements at high AC voltage on thin polymer films show a temperature dependent non-linear increase in the dielectric loss. This non-linear behavior is due to the non-linear de...
Shadow molecular dynamics for flexible multipole models
Shadow molecular dynamics provide an efficient and stable atomistic simulation framework for flexible charge models with long-range electrostatic interactions. Shadow molecular dynamics simulations ar...
Interaction between charged nanoparticles in deionized suspensions
We develop a theoretical framework to calculate the interaction potential between charged nanoparticles in monovalent deionized suspensions. The approach is based on the renormalized Jellium (rJellium...
Translational and rotational rearrangement regions governing <i>β</i> relaxations in polymer glasses
We investigate the relaxation spectrum of polymer glasses via classical molecular-dynamics simulations of dynamical mechanical spectroscopy. We observed the distinct β relaxation preceding the α relax...
Long-range electrostatics for machine learning interatomic potentials is easier than we thought
The lack of long-range electrostatics is a key limitation of modern machine learning interatomic potentials (MLIPs), hindering reliable applications to interfaces, charge-transfer reactions, polar and...
Enhancing exciton transfer efficiency in an open quantum battery via architecture engineering
A critical challenge in quantum battery (QB) design is ensuring robustness against system–environment interactions while maintaining functionality. Previous studies have demonstrated that dark states...