The Journal of Chemical Physics
Articles in this Issue
Phase diagram of the hard-sphere potential model in three and four dimensions using a pseudo-hard-sphere potential
The hard-sphere potential has become a cornerstone in the study of both molecular and complex fluids. Despite its mathematical simplicity, its implementation in fixed time step molecular simulations r...
Thermodynamics for reduced models of polymer aggregation based on maximum entropy principle
Polymeric aggregates play a significant role in biology and chemical engineering. In order to make a clear description of their underlying formation procedure, simplified models are crucial because th...
Li4F4−: Planar tetracoordinate fluorine in a highly viable binary mono-anionic cluster
Planar hypercoordinate fluorine is elusive due to the high electronegativity of fluorine, which restricts electron delocalization. Despite some progress, planar tetracoordinate fluorine (ptF) anionic...
Bubble phase induced by odd interactions in chiral systems
We study a chiral system of particles subject to both odd interactions and standard repulsive interactions. The interplay between oddness and inertia induces a non-equilibrium phase transition from a...
Hydrogen scrambling and high propensity for multiple neutral emissions from 1,3-butadiene dication
The two-body dissociation of the dications formed after double ionization of the smallest conjugated diene, the 1,3-butadiene, C4H6, is studied using the coincidence time-of-flight technique and quant...
Many-body approach to projective solution of generalized operators: Formulation and application to quantum computing
In this paper, we propose a novel many-body approach for determining the amplitudes of generalized operators in a projection-based formalism. To implicitly account for the effects of higher-order exci...
Exploring the high sensitivity of DFT thermochemistry for protonation states of a ferredoxin model complex [CH3S4Fe2IIIS2H]−
Density functional theory (DFT) thermochemistry of 3d transition-metal complexes is well-known to be sensitive to the amount of exact Hartree–Fock exchange incorporated into the exchange–correlation f...
Utilizing hybridization effects to tune morphology and electron mobility of Y6 through asymmetric small- and large-scale modifications of terminal groups
While exploring molecular modifications of the high-performance acceptor Y6 with an A-DA′D-A framework, researchers have discovered that asymmetric modification of terminal groups (TGs) appears to be...
Data efficient learning of molecular slow modes from nonequilibrium metadynamics
Enhanced sampling simulations help overcome free energy barriers and explore molecular conformational space by applying external bias potential along suitable collective variables (CVs). However, iden...
Path-integral Monte Carlo simulations of solid parahydrogen using two-body, three-body, and four-body <i>ab initio</i> interaction potential energy surfaces
We present path integral Monte Carlo simulation results for the equation of state of solid parahydrogen between 0.024 and 0.1Å−3 at T = 4.2 K. The simulations are performed using non-additive isotrop...
Coupled-trajectory surface hopping with sign consistency
The framework of exact factorization (XF) has inspired a series of trajectory-based nonadiabatic dynamics methods by introducing different approximations. Recently, the coupled-trajectory surface hopp...
Structure of liquids from reference hard body fluids: Additive vs non-additive hard body models
Following the early simulation results for simple liquids, various hard body fluids have been used in molecular-based equations of state as a leading/reference term. This has been justified for normal...
The impact of hydration shell inclusion and chain exclusion in the efficacy of reaction coordinates for homogeneous and heterogeneous ice nucleation
Ice nucleation plays a pivotal role in many natural and industrial processes, and molecular simulations have proven vital in uncovering its kinetics and mechanisms. A fundamental component of such sim...
Electronic structure of graphene films prepared from water dispersions and their energy level alignments with organic semiconductors
The unique physical and chemical properties of graphene offer significant potential in a wide range of applications, particularly as a flexible electrode in electronic devices. Solution-processable gr...
The Amsterdam Modeling Suite
In this paper, we present the Amsterdam Modeling Suite (AMS), a comprehensive software platform designed to support advanced molecular and materials simulations across a wide range of chemical and phy...
Thermal averaging of Hamiltonians in NMR revisited
In this Note, we reexamine an earlier alternative proposal for averaging NMR spectroscopic parameters in the fast-exchange regime [D. H. Jones, N. D. Kurur, and D. Pl Weitekamp, Bull. Magn. Reson. 14,...
Electron–electron repulsion in carbazole oligomer-attached <i>tris</i> (2,4,6-trichlorophenyl) methyl radicals
Luminescent radicals are gathering much attention as a new class of luminescent material. We have synthesized a new carbazole oligomer (mono, di, tri, tetra) substituted luminescent tris (2,4,6-trichl...
Single-file diffusion of active Brownian particles
Single-file diffusion (SFD) is a key mechanism underlying transport phenomena in confined physical and biological systems. In a typical SFD process, microscopic particles are restricted to moving in a...
Experimental evidence of quantum Drude oscillator behavior in liquids revealed with probabilistic iterative Boltzmann inversion
The first experimental evidence of quantum Drude oscillator behavior in liquids is uncovered using probabilistic machine learning-augmented iterative Boltzmann inversion applied to noble gas radial di...
Prediction of crystal form and study on crystal growth characteristics of TKX-55—a novel heat-resistant energetic material
5,5′-Bis(2,4,6-trinitrophenyl)-2,2′-bi(1,3,4-oxadiazole) (TKX-55) is a new type of heat-resistant energetic material with excellent detonation performance. To study the crystal particle morphology and...
Super diffusive length dependent thermal conductivity in one-dimensional materials with structural defects: Longitudinal to transverse phonon scattering leads to <i>κ</i> ∝ <i>L</i>1/3 law
Structural defects in one-dimensional heat conductors couple longitudinal (stretching) and transverse (bending) vibrations. This coupling results in the scattering of longitudinal phonons to transvers...
Novel rare-earth doped Cs2NaGdCl6:Sb3+ double perovskite nanocrystals toward good ability of color tuning with high quantum efficiency
All-inorganic halide double perovskites have attracted extensive attention as new luminescent materials owing to their high luminous efficiency and wide emission spectrum. In this work, blue-red bicol...
Dynamical signature of the onset of sol-gel phase transition in aqueous solutions of hydrophobically modified poly(acrylic acid)-based copolymers
Sol-gel transition-driven relaxation dynamics of aqueous solutions of rationally designed polyacrylic acid (PAA)-based copolymers with hydrophobic modifications were explored by employing time-resolve...
Breakdown of broken-symmetry approach to exchange interaction
Broken-symmetry (BS) approaches are widely employed to evaluate Heisenberg exchange parameters, primarily in combination with DFT calculations. For many magnetic materials, BS-DFT calculations give re...
Micromechanism study on dielectric properties of natural ester insulating oil modified by liquid crystal based on molecular dynamics
Natural ester (NE) insulating oil is increasingly recognized as an ideal insulating medium for power equipment, attributed to its high ignition point and biodegradability. As power systems advance to...