The Journal of Chemical Physics
Articles in this Issue
Unraveling vibronic interactions in molecules functionalized with optical cycling centers
We report detailed characterization of the vibronic interactions between the first two electronically excited states, Ã and B̃, in SrOPh (Ph = phenyl, –C6H5) and its deuterated counterpart, SrOPh-d5...
Water adsorption on a GaP(110) surface: A UHV study
The interaction of molecular water with the GaP(110) surface has been studied under ultrahigh vacuum conditions with a combination of x-ray photoelectron spectroscopy (XPS), scanning tunneling microsc...
Effects of basis sets and tight d-functions in quantum Monte Carlo and CCSD(T) calculations with pseudopotentials
The diffusion Monte Carlo (DMC) method is generally considered less sensitive to basis set incompleteness than conventional electronic structure approaches. Its performance for systems containing seco...
Thermodynamic stability and kinetic control of capsid morphologies in hepatitis B virus
Polymorphism has been observed in viral capsid assembly, demonstrating the ability of identical protein dimers to adopt multiple geometries under the same solution conditions. A well-studied example i...
Accessing the universal phase behavior of block copolymer melts with complex-Langevin field-theoretic simulations
The universal phase behavior of block copolymer melts demonstrated previously with particle-based simulations is reproduced using complex-Langevin field-theoretic simulations (CL-FTSs) combined with t...
Theory meets experiment in ammonia decomposition on Li14Cr2N8O: From order to disorder under reaction conditions
Heterogeneous catalysts have long been considered rigid structures hosting localized active sites, but growing evidence from both experiments and simulations is revealing a more dynamic picture in whi...
On the Jacobi stability of systems of ODEs for chemical oscillators using Kosambi–Cartan–Chern (KCC) theory
In this article, the Kosambi–Cartan–Chern (KCC) theory, which uses geometric invariants to characterize the time evolution of systems of ordinary differential equations, is employed for systems of ord...
Erratum: “Comparison of microscopic dynamics and continuum theory for Poiseuille and diffusioosmotic flows in a microchannel” [J. Chem. Phys. 163, 134902 (2025)]
From hindrance to catalyst: Potential roughness accelerates escape far from equilibrium
Activated escape from metastable states is a foundational concept in rate theory, underpinning diverse phenomena from chemical reactions to protein folding. A long-standing paradigm posits that potent...
Phase transition and chirality switching of dibenzopentacene on Pb(111) surface driven by Coulomb expansion
The dibenzopentacene (DBPen) molecules on the Pb(111) substrate have been investigated using low-temperature scanning tunneling microscopy. Under the influence of an electric field, DBPen molecules un...
Optimal noise for vortex of self-propelled particles around an obstacle
We investigate the influence of thermal noise on the formation and dynamics of vortex of self-propelled particles (SPPs) around a circular obstacle using numerical simulations. In the absence of symme...
Charge accumulation and solvation in <i>β</i> -NiOOH: Surface chemistry of an OER catalyst from ML-aided simulations
Electrochemical water splitting is a key technology for a sustainable energy transition, providing a route to store surplus electricity from renewable sources. A central bottleneck is the sluggish oxy...
Information encoding in spherical DFT
Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized dens...
The ro-vibrational spectroscopy of H2NCO (2A′) and HNCOH and the peculiar case of their isomers <i>cis</i> - and <i>trans</i> -HNCHO
While quantum chemical treatment of the prebiotic, astrochemically relevant H2NCO molecule’s rotational constants and fundamental vibrational frequencies produces exceptionally accurate values, the ci...
Machine-learning accelerated density-explicit polymer field theory simulations
Recently, the density-explicit framework, which describes the thermodynamic properties of multicomponent polymer systems as functionals of both auxiliary and density fields, has attracted growing inte...
An accurate and efficient NPT ensemble molecular dynamics simulation method
The accuracy of the NPT ensemble is important for obtaining accurate biomolecular dynamics and thermodynamic properties in molecular dynamics simulations. Although considerable effort has been devoted...
Combined effects of polymer/substrate interaction and chain adsorption on the <i>T</i> g-confinement effect of supported thin polystyrene films
The thickness dependence of the glass transition temperature (i.e., the Tg-confinement effect) and its molecular weight (Mw) dependence in polystyrene (PS) thin films supported on attractive substrate...
Anisotropic self-assembly of soft particles induced by elliptically polarized AC electric fields
Attractive dipole interactions can be induced between equally charged soft nanoparticles under the influence of AC electric fields. The combination of charge repulsion and dipole attraction, along wit...