The Journal of Chemical Physics
Articles in this Issue
Macromolecules with branched architecture via radical polymerization: Insight from computer simulations
Branched polymers offer highly tunable properties and functionality. However, obtaining soluble, sufficiently branched macromolecules within the desired molecular weight range by conventional radical...
Molecular spectroscopy-based temperature diagnosis of hypervelocity impact products in Al/PTFE reactive structural materials
This study proposes a temperature diagnostic method for the reaction products of Al/PTFE reactive structural materials under hypervelocity impact (2.68–4.96 km/s) by integrating molecular spectroscopy...
Activation energies in the grand canonical ensemble: Diffusion of methane in a zeolite
We introduce a method for calculating activation energies in the grand canonical ensemble. This is an extension of the previously developed fluctuation theory for dynamics approach that determines the...
Sampling the liquid–gas critical point with Boltzmann generators
Generative models based on invertible transformations provide a physics-aware route to sample equilibrium configurations directly from the Boltzmann distribution, enabling efficient exploration of com...
Reducing weighted ensemble variance with optimal trajectory management
Weighted ensemble (WE) is a path-sampling method that is conceptually simple, widely applicable, and statistically unbiased. In a WE simulation, an ensemble of trajectories is periodically pruned or r...
Photochemistry in plasmonic cavities: From perturbative to strong coupling regime
We explore the spectroscopic signatures and photo-product energy redistribution in a photodissociating molecule electronically coupled to a plasmonic cavity. Using quantum dynamical simulations, we id...
Excited-state vibronic coherences and intramolecular charge transfer dynamics of the photoinactive cyanobacteriochrome NpF2164g5
We have characterized the excited-state structural dynamics that follow optical excitation of the photoinactive cyanobacteriochrome (CBCR) NpF2164g5 to determine the first events along the photoisomer...
Predicting copolymer critical parameters with a theory-integrated neural network
The phase behavior of polymer solutions is essential for designing materials with targeted properties, but classical theories such as Flory–Huggins are limited by mean-field assumptions and often fail...
Threshold density for electron self-localization in gaseous H2
There is a revamped interest in the transport properties of quasi-free electrons in dense and cold hydrogen gas because it has recently been shown that multiple scattering effects modify their drift m...
Cation dominated but negatively charged Na2SO4,aq–graphene interfaces
The distribution of ions and their impact on the structure of electrolyte interfaces plays an important role in many applications. Interestingly, recent experimental studies have suggested the prefere...
Surface architectural changes upon sonication revealed with sum frequency generation spectroscopy of perfluoroalkyl carboxylic acids
Understanding the interfacial behavior of molecular films is essential for elucidating key processes in both environmental and industrial systems. In this study, we investigate the interfacial behavio...
Publisher’s Note: “‘Ensemblization’ of density functional theory” [J. Chem. Phys. 164, 040901 (2026)]
Topology and rigidity controlled coarsening in miktoarm star polymer melts
We study the phase-separation kinetics of miktoarm star polymer (MSP) melts using three-dimensional dissipative particle dynamics simulations. Three MSP architectures with distinct arm sequencing and...
Full-dimensional investigation of the photoionization spectrum of benzonitrile
The present investigation employs the state-of-the-art ab initio electronic structure and quantum dynamical method to examine the photoionization spectrum of benzonitrile (BN), also called cyanobenzen...
Imaging vibrationally mediated photodissociation dynamics of MgCl
Magnesium monochloride (MgCl), a reactive intermediate in high-temperature combustion and plasma chemistry, has been theoretically recognized as a promising candidate for laser cooling. However, its k...
Fast calculation of plasmonic metals nanofilms permittivity in THz–ultraviolet range
A theoretical study of the dielectric permittivity tensor for the plasmonic metals (Au, Ag, and Cu) nanofilms of different thicknesses in the THz–ultraviolet frequency range was conducted. Using DFT c...
Impact of random spatial truncation and reciprocal-space binning on the detection of hyperuniformity in disordered systems
We study how finite-window sampling (random spatial truncation) and reciprocal-space radial binning influence the detection of hyperuniformity in disordered systems. Starting from thirteen representat...
Non-Markovian dynamics in ice nucleation
In simulation studies of crystallization, the size of the largest crystalline nucleus is often used as a reaction coordinate to monitor the progress of the nucleation process. Here, we investigate, fo...
Systematic selection of symmetry functions for transferable neural network potentials in coarse-grained molecular modeling
Developing transferable coarse-grained (CG) models is a major challenge in molecular simulations, as conventional potentials are often state-point and system composition dependent. While neural networ...
High-resolution optical spectroscopy of buffer-gas-cooled silicon monofluoride (28Si19F)
Precise measurement of high-resolution molecular spectroscopy plays an important role in elucidating the quantum nature governing the molecular properties and in exploring fundamental physics and chem...
Surface morphology control of the Cassie–Wenzel transition: An energy landscape perspective
Surface morphology is widely recognized to influence wetting behavior; however, a comprehensive understanding of how specific morphological factors govern the Cassie–Wenzel transition remains incomple...
Quantifying electron correlation effects in ethanol decomposition pathways
Ethanol decomposition is a prototypical multichannel organic reaction in which electron correlation plays a decisive role in determining activation barriers and reaction selectivity. We use fixed-node...
Toward quantum-aware machine learning: Improved prediction of quantum dissipative dynamics via complex valued neural networks
Accurately modeling quantum dissipative dynamics remains challenging due to environmental complexity and non-Markovian memory effects. Although machine learning provides a promising alternative to con...
Beyond the surface: Investigating CO2 electroreduction pathways on copper foil
Cation effects in the electrochemical CO2 reduction reaction (CO2RR) are often attributed to modifications of the electric double layer, yet their role in driving catalyst surface restructuring remain...
Photoelectron spectroscopy of HCCS radical
Linear carbon chains are an important family of molecules detected in various astrophysical environments. In this work, we investigate the vacuum ultraviolet photoionization of HCCS, the smallest sulf...