The Journal of Chemical Physics
Articles in this Issue
Fine analysis of the effect of NH3 on the microstructure of mixed KCl and NH4Cl aqueous solutions
In this study, a solution system of KCl–NH4Cl–NH3–H2O with different mass fractions was prepared at room temperature using x-ray scattering, Raman spectroscopy, and molecular dynamics simulations. Fro...
Excited-state structural characterization of a series of nanosecond-lived [Fe(terpy)2]2+ derivatives using x-ray solution scattering
[ F e ( t e r p y ) 2 ] 2 + (terpy = 2,2′:6′,2″-terpyridine) is a transition metal complex where the spin state is photoswitchable and where the properties of the metal-centered quintet excited state...
Low-temperature nucleation rate calculations using the N-Fold way
We present a numerical study to determine nucleation rates for magnetization reversal within the Ising model (lattice gas model) in the low-temperature regime, a domain less explored in previous resea...
Construction of high-performance sodium ion hybrid capacitors based on MXene surface modulation and electrolyte matching
Sodium-ion hybrid capacitors have garnered significant attention due to their high power and energy densities, as well as the abundance of sodium reserves. However, the mismatch between anode and cath...
Electron correlation in benzene: A QMC study of neutral and charged states
In this paper, we employ variational Monte Carlo and fixed-node diffusion Monte Carlo (FN-DMC) methods to investigate electron correlation effects in neutral and charged benzene molecules. Using orbit...
Impact of iodine-substitution on the symmetry and room-temperature phosphorescence behavior of thienyl diketone skeleton
Introducing heavy atoms, or replacing atoms with heavier ones, is a routine approach for accelerating spin-flipping photophysical processes. However, predicting its impact on phosphorescence efficienc...
Ehrenfest dynamics with localized atomic-orbital basis sets within the projector augmented-wave method
Density functional theory with linear combination of atomic orbitals (LCAO) basis sets is useful for studying large atomic systems, especially when it comes to computationally highly demanding time-de...
Molecular dynamics simulations for enzymatic hydride-transfer reactions: Defining environmental reaction coordinates to capture transition state diversity
It is now well established that the transition state of a chemical reaction is not a single, static structure but rather a distribution of configurations. However, the implications of this distributed...
Trajectory-based non-adiabatic simulations of the polariton relaxation dynamics
We benchmark the accuracy of various trajectory-based non-adiabatic methods in simulating the polariton relaxation dynamics under the collective coupling regime. The Holstein–Tavis–Cummings Hamiltonia...
Deciphering the structural code for the face-centered-cubic ligand protected intermetallic AuAg nanoclusters
The incorporation of Ag atoms into ligand-protected gold nanoclusters is an effective way to tune their properties for applications in optics, electronics, and catalysis. However, the precise identifi...
Heteroatom decorated C2N monolayer for gas-sensing application: Insight from first-principles
Development of novel gas-sensing materials is essential to high-performance gas sensors for monitoring target gases in industrial production and environmental protection. Herein, we investigate two ty...
Transient absorption and anisotropy studies of a push–pull azo derivative with an isomerization path-selective local minimum in the ground state
The ultrafast excited-state dynamics of the E and Z isomers of a push–pull nitroazobenzene containing an octupolar bis(4′-tert-butylbiphenyl-4-yl)aminophenyl electron donor group were studied with tra...
Understanding dynamics in coarse-grained models. V. Extension of coarse-grained dynamics theory to non-hard sphere systems
Coarse-grained (CG) modeling has gained significant attention in recent years due to its wide applicability in enhancing the spatiotemporal scales of molecular simulations. While CG simulations, often...
Thermostatting nonequilibrium systems: A thermal energy constraint for systems under directive perturbations
This paper brings attention back to discussions about the use of equilibrium thermostats for nonequilibrium molecular dynamics simulations. It argues that, due to the fluctuation–dissipation theorem,...
Erratum: “Inference of Onsager coefficient from microscopic simulations by machine learning” [J. Chem. Phys. 162, 034901 (2025)]
Comment on “Third density and acoustic virial coefficients of helium isotopologues from <i>ab initio</i> calculations” [J. Chem. Phys. 160, 244305 (2024)]
Theoretical approach to the crystal structure of poly(butylene 2,5-furandicarboxylate) as revealed by density functional theory
In this work, we present a new model of the crystalline structure of the poly(butylene 2,5-furandicarboxylate) (PBF). This new structure has been derived using an ab initio density functional theory m...
Primitive and non-primitive model electrolytes: Comparing ion-related Helmholtz energies using molecular simulations
Two main frameworks are commonly used to describe electrolyte solutions: the non-primitive model, which rigorously accounts for all interactions between ions and solvent molecules; and the primitive m...
The dynamics of substituted benzoate anions undergoing counterion condensation in lamellar phase dispersions
We have studied the interaction of three ortho-substituted benzoate anions (2-ethylbenzoate, 2-chlorobenzoate, and 2-hydroxybenzoate) and three para-substituted benzoate anions (4-ethylbenzoate, 4-chl...
Response to “Comment on ‘Third density and acoustic virial coefficients of helium isotopologues from <i>ab initio</i> calculations’” [J. Chem. Phys. 162, 244305 (2025)]
Applying the active learning strategy to the construction of full-dimensional neural network potential energy surfaces: Critical tests in H2O–He spectroscopic calculation
An uncertainty-driven active learning strategy was employed to achieve efficient point sampling for full-dimension potential energy surface constructions. Model uncertainty is defined as the weighted...
Frontal polymerization in thin layers: Hydrodynamic effects and asymptotic dynamics
Buoyancy-driven convection currents arise from temperature gradients in thermal frontal polymerization (FP) when the spatially localized polymerization reaction travels perpendicularly to the gravity...
Are nanocubes more efficient than nanospheres to enhance the nuclear magnetic relaxation of water protons? A Monte Carlo simulation study
Iron oxide superparamagnetic nanoparticles have been extensively studied as T2 contrast agents in magnetic resonance imaging. The theory of nuclear magnetic relaxation induced by superparamagnetic nan...
Disentangling signal contributions in two-dimensional electronic spectroscopy in the pump–probe geometry
Since its introduction almost three decades ago, two-dimensional electronic spectroscopy (2DES) has evolved into a mature and powerful technique to reveal the inner workings of quantum systems with hi...
On the spectral shape of the structural relaxation in supercooled liquids
Structural relaxation in supercooled liquids is non-exponential. In susceptibility representation, χ″(ν), the spectral shape of the structural relaxation is observed as an asymmetrically broadened pea...