The Journal of Chemical Physics
Articles in this Issue
Homogeneous nucleation rate of carbon dioxide hydrate formation under experimental condition from Seeding simulations
We investigate the nucleation of carbon dioxide (CO2) hydrates from carbon dioxide aqueous solutions by means of molecular dynamics simulations using the TIP4P/Ice and the TraPPE models for water and...
Size-dependent second-order-like phase transitions in Fe nanocluster melting from low-temperature structural isomerization
In this work, the melting phase transitions of Fen nanoclusters with 10 ≤ n ≤ 100 atoms are investigated using classical many-body molecular dynamics simulations. For many cluster sizes, surface melti...
Accurate electron densities from quantum Monte Carlo calculations using real-space grids
We provide accurate energies and electronic densities for Li2, C, and N2 from the diffusion Monte Carlo (DMC) method in the fixed node approximation based on orbitals from a real-space grid approach....
Moment-based parameter inference with error guarantees for stochastic reaction networks
Inferring parameters of biochemical kinetic models from single-cell data remains challenging because of the uncertainty arising from the intractability of the likelihood function of stochastic reactio...
Martini 3 coarse-grained model of enzymes: Framework with validation by all-atom simulations and x-ray diffraction measurements
Recent experiments have shown that complexation with a stabilizing compound can preserve enzyme activity in harsh environments. Such complexation is believed to be driven by noncovalent interactions a...
Richardson–Gaudin states of non-zero seniority: Matrix elements
Seniority-zero wave functions describe bond-breaking processes qualitatively. As eigenvectors of a model Hamiltonian, Richardson–Gaudin states provide a clear physical picture and allow for systematic...
Application of Nosé–Hoover dynamics for coarse-graining molecular systems: An evaluation of reproducibility in Lennard-Jones systems
This study proposes an application of Nosé–Hoover (NH) dynamics as a coarse-graining (CG) method for molecular simulations, offering an alternative to traditional Langevin-based approaches. The NH dyn...
Anomalous propagators and the particle–particle channel: Bethe–Salpeter equation
The Bethe–Salpeter equation has been extensively employed to compute the two-body electron–hole propagator and its poles, which correspond to the neutral excitation energies of the system. Through a d...
An operational perspective on the Magnus–Fer conundrum in time-dependent quantum mechanics
The development of analytic methods for studying quantum systems driven by periodic Hamiltonians has remained an active pursuit for gaining insights into physical phenomena in spectroscopy and other r...
MView: A pre- and post-processing tool for quantum chemistry calculation
A user-friendly graphical interface software named MView has been developed for molecular data processing. Featuring an intuitive graphical user interface design, MView enables analysis and visualizat...
Signature of interfacial water structure at the air–drug–polymer aqueous interface studied by sum frequency generation vibrational spectroscopy
The selection of polymers suitable for the formulation of supersaturating drug-delivery systems is imperative to improve the solubility, thermodynamic stability, precipitation inhibition ability, and...
Nonlinear optical signatures of spin relaxation in 2D perovskites
Spin–orbit coupling splits the exciton resonances of two-dimensional organic–inorganic hybrid perovskites (2D-OIHPs) into an optically active fine structure. Although circularly polarized light can in...
Slower nucleation kinetics with stirring in a supercooled Zr80Pt20 liquid—Terrestrial and microgravity experiments on the International Space Station
Under terrestrial conditions, liquids are stirred by Marangoni and gravity-induced flows. A nucleation model that couples the stochastic fluxes of long-range diffusion and interfacial attachment [the...
Freezing in flat monolayers of soft spherocylinders
Lamellar or smectic phases often have an intricate intralamellar structure that remains scarcely understood from a microscopic viewpoint. In this work, we use molecular dynamics simulations to study t...
Planar tetracoordinate lithium in LiLi4F4+ cluster
Over the past 50 years, planar tetracoordinate carbons have attracted significant attention for challenging the classical tetrahedral bonding model proposed by van’t Hoff and Le Bel. While the planar...
Achieving designed texture and flows in bulk active nematics using optimal control theory
Being intrinsically nonequilibrium, active materials can potentially perform functions that would be thermodynamically forbidden in passive materials. However, active systems have diverse local attrac...
Fatty acid methyl ester ethoxylate additive for enhancing high-temperature aqueous zinc-ion battery performance
Aqueous zinc-ion batteries (AZIBs) have attracted significant attention due to their high theoretical capacity, low cost, and excellent safety. Nevertheless, their practical applications are hindered...
Surface strain hampers dissociation and induces curious rotational-alignment effect for HCl on the Au/Cu(111) alloy surface
We present the first six-dimensional quantum dynamics study of HCl on a strained pseudomorphic monolayer of Au deposited on a Cu(111) substrate, utilizing a newly developed machine learning-based pote...
Long-term memory in lipid assemblies: Rate-independent hysteresis in the ripple-to-liquid-disordered transition of sphingomyelin bilayers
Sphingomyelin (SM) is the most abundant sphingolipid in mammalian cells. It contains a phosphorylcholine headgroup, which makes SM an analog of the (glycerol-containing) phosphatidylcholines. Palmitoy...
The standard coil or globule phases cannot describe the denatured state of structured proteins and intrinsically disordered proteins
The concepts of globule and random coil were developed to describe the phases of homopolymers and then used to characterize the denatured state of structured cytosolic proteins and intrinsically disor...
Kinetic phase diagram for two-step nucleation in colloid–polymer mixtures
Two-step crystallization via a metastable intermediate phase is often regarded as a non-classical process that lies beyond the framework of classical nucleation theory (CNT). In this work, we investig...
Exploring superconductivity under strong coupling with the vacuum electromagnetic field
Strong light–matter interactions have generated considerable interest as a means to manipulate material properties. Here, we explore this possibility with the molecular superconductor Rb3C60 under vib...
Comment on “Interaction confinement and electronic screening in two-dimensional nanofluidic channels” [J. Chem. Phys. 157, 114703 (2022)]
Toward improved descriptors by refining the complex reaction network in electrocatalysis
Electrocatalysis is one of the key technologies for developing sustainable and fossil resource free routes to produce fuels and chemicals. The limiting potential (UL), defined by the reaction free ene...
Microscopic roles of hydration on interfacial ion transfer after water finger break
During ion transfer through a water–oil interface, a water finger (WF) is transiently formed and breaks to leave hydrated ions in the oil phase. The present work investigated subsequent microscopic pr...