The Journal of Chemical Physics
Articles in this Issue
Rubber friction: Theory, mechanisms, and challenges
Rubber friction is of major practical importance in applications such as tires, rubber seals, and footwear. This review article focuses on the theory and experimental studies of rubber friction on sub...
Semi-experimental equilibrium structure (<i>re</i>SE) of thiophene: Attempting to resolve the heavy-atom problem with 46 isotopologues
Microwave and millimeter-wave rotational spectra of 46 thiophene isotopologues are used to determine a new semi-experimental equilibrium (reSE) structure for thiophene. The large dataset of isotopolog...
Phase transitions induced by resonant light: A phenomenological approach
We present a phenomenological framework to describe a subclass of light-induced phase transitions (LIPTs) in condensed matter systems, specifically those mediated by the resonant generation of exciton...
Neural network enhanced thermo-chemical reaction cross section and broad temperature vibrational relaxation times for N2 + N
For the N2 + N process, the quasi-classical trajectory method based on the first-principles potential energy surface is combined with the neural network method to construct a high-precision cross sect...
A theoretical study on properties of heavy and superheavy noble gas fluorides (XF2 and XF4, X = Xe, Rn, Og)
XFn (X = Xe, Rn, Og; n = 2, 4) are important rare gas compounds, but they have received limited theoretical attention. There still exist controversies over the lowest energy structure of OgF4. In this...
Shear-induced diffusivity in supercooled liquids
The Taylor–Aris theory of shear diffusion predicts that the effective diffusivity of a tracer molecule in a sheared liquid is enhanced by a term quadratic in the shear rate. In sheared supercooled liq...
Phase-controlled quantum transport signatures in a quantum dot–Majorana hybrid ring system
We investigate the quantum transport in a hybrid ring system consisting of a quantum dot (QD) coupled to two Majorana bound states (MBSs) hosted in a topological superconducting nanowire, threaded by...
The limits of accuracy of the extended Koopmans’ theorem for electron affinities
Calculations using several basis sets of increasing sizes for electron attachment to LiH show that the error is ∼0.03 electron volts for the largest basis set when comparing the extended Koopmans’ the...
Erratum: “Equilibrium phase behavior of gyroid-forming diblock polymer thin films” [J. Chem. Phys. 161, 084902 (2024)]
Partitioning adsorption energy: An electronegativity-based descriptor for hydrogen adsorption on group IV and III–V 2D honeycombs
Understanding and predicting hydrogen adsorption energy is key to designing effective electrocatalysts. In this study, we develop a physically interpretable descriptor within a framework that decompos...
Martini 3 application for the design of bistable nanomachines
During our previous modeling using all-atom molecular dynamics, we identified several foldamers whose nanoscale behavior resembles that of classic bistable machines, namely, Euler archs and Duffing os...
The limits of Feynman–Hibbs corrections in capturing quantum-nuclear contributions to thermophysical properties
Feynman–Hibbs (FH) corrected interaction potentials provide an efficient route to approximating quantum-nuclear effects on properties of fluids and solids at cryogenic temperatures. In this study, we...
Nanostructure and interactions in ionic liquids with carbon dioxide: Understanding cavity formation and solvent reorganization
Carbon dioxide (CO2) capture and storage using ionic liquids (ILs) is a promising research area within the broader issue of greenhouse-gas emissions and climate change. Here, we conducted a systematic...