The Journal of Chemical Physics
Articles in this Issue
Erratum: “Thermodynamics of supercooled and stretched water: Unifying two-structure description and liquid–vapor spinodal” [J. Chem. Phys. 151, 034503 (2019)]
Stochastic model for the kinetic rate constants of bimolecular exchange reactions
Elementary exchange chemical reactions in stirred solutions (e.g., SN2 reactions) arise from the interplay between the reactive quantum-mechanical event and the roto-translational diffusion of the rea...
Deep quantum Monte Carlo approach for polaritonic chemistry
Recent years have witnessed a surge of experimental and theoretical interest in controlling the properties of matter, such as its chemical reactivity, by confining it in optical cavities, where the en...
Hexadecanol monolayer at aqueous surface diminishes the effects of iodide ions on interfacial water: A theoretical vibrational sum frequency generation spectroscopic study
We have employed molecular dynamics simulations and vibrational sum frequency generation (VSFG) spectral calculations to investigate how a hexadecanol (HDC) monolayer at the surface of an aqueous NaI...
Flow of supercooled liquids under dipolar force field
The viscosity of supercooled liquids notably increases with decreasing temperature, leading to solidification through a glass transition. This process is accompanied by dynamic heterogeneity, characte...
Slower reorientation of hydration water surrounding trehalose compared to maltose and sucrose
Trehalose, in the presence of water, exhibits the strongest bioprotective effects among disaccharides across a wide temperature range. To elucidate the molecular origin of trehalose’s superiority, it...
Protonic charge conduction and H2O-induced relaxations in hydrated sodium alginate and in calcium alginate hydrogels and xerogels
We employed dielectric spectroscopy to analyze charge conduction, glass transition temperature, and relaxation dynamics in six alginate (Alg) samples at low temperature. All underwent vitrification of...
Development of a high bunch charge and high transverse coherence ultrafast electron source for structural studies of large-periodicity materials
We developed an ultrafast time-resolved electron diffractometer with a tungsten probe photocathode. High transverse coherence and short-pulsed electrons were generated from a tungsten tip with a diame...
Dynamics of energy-selected fragments from nucleobase–protein interaction molecular models revealed by combined photoelectron–photoion coincidence spectroscopy and theoretical simulation
A combined experimental and computational approach aimed at systematically exploring unimolecular reaction channels of ionized gas-phase systems—including rearrangements, intramolecular bonds formatio...
CdS/CZTSSe heterojunction synaptic memristor: Enabling efficient handwritten digit recognition
Owing to the outstanding performance of memristors in brain-like parallel computing and data processing, especially in the efficient recognition of handwritten digits and complex patterns, they are re...