The Journal of Chemical Physics
Articles in this Issue
Dynamic signature of the thermodynamic transition in a novel mean field system
Understanding the connection between thermodynamics and dynamics in glass-forming liquids remains a central challenge in condensed matter physics. In this study, we investigate a novel model system th...
The construction of spin eigenfunctions for fermion systems using modular tensor diagram
The construction of spin eigenfunctions for multi-spin systems can become highly nontrivial as the system size increases. Recently, a modular tensor diagram approach was proposed to hierarchically dec...
Explicit core-hole single-particle methods for <i>L</i>- and <i>M</i>-edge x-ray absorption and electron energy-loss spectra
Single-particle methods based on Kohn–Sham unoccupied states to describe near-edge X-ray absorption (XAS) spectra are routinely applied for the description of K-edge spectra, as there is no complicati...
Constrained nuclear–electronic orbital method for periodic density functional theory: Application to H2 chemisorption on Si(001) surfaces
The nuclear–electronic orbital (NEO) method provides a powerful computational framework for incorporating nuclear quantum effects (NQE) in electronic structure calculations beyond the Born–Oppenheimer...
A density functional theory study of thermally activated water splitting on the CuWO4 (010) surface
CuWO4 shows promise as a suitable material for solar-driven water splitting to aid progress towards sustainable and carbon-free energy generation. In this work, we report a computational study of cata...
Shell-thickness dependent Fano resonance in molecular catalyst functionalized CdSe/ZnS core/shell QDs
Hybrid photocatalysts consisting of molecular catalyst functionalized semiconductors have attracted intense recent interest in solar fuel applications. Charge transfer interactions between the molecul...
<i>Ab initio</i> study of electromigration in liquid GeAsSe alloys for selector devices
Selenide amorphous alloys are of interest for applications in selector devices that exploit a sort of reversible dielectric breakdown called ovonic threshold switching. In the on-state of the device,...
Maximizing nanoparticle light absorption: Size, geometry, and a prospect for metal alloys
In this work, we show how to maximize absorption of plasmonic nanoparticles in terms of size, geometry, and material. We determined that the main effect dictating the optimal amount of optical losses...
Predicting energetic and entropic driving forces with coarse-grained models
Low resolution coarse-grained (CG) models provide exceptional computational efficiency for simulating soft materials. Consequently, many studies employ CG models to determine free energy surfaces alon...
Extended line list for the B2Σ+–X2Σ+ band system of CaF for use in laser-induced plasma studies
Calcium monofluoride (CaF) is an important species for the sensitive detection of fluorine with laser-induced breakdown spectroscopy (LIBS). A line list for the B2Σ+–X2Σ+ transition system of CaF was...
Sum frequency dual null angle approach and its use in surface hyperpolarizability ratio measurements
Null angle measurements are a recognized method for accurately determining the ratio of optical constants in linear and nonlinear optical spectroscopy. Here, we extend the established null angle schem...
Computational screening of single-atom catalysts supported on triazine-based graphite carbon nitride for 1,2-dichloroethane dechlorination
In this study, we systematically investigated the performance of eight transition metal atom-loaded triazine-based graphitic carbon nitride (TM@TGCN) for the catalysis of 1,2-dichloroethane (1,2-DCE)...
Rotationally inelastic scattering of cyanocyclopentadiene by helium atoms
In the interstellar medium (ISM), polycylic aromatic hydrocarbons (PAHs) are believed to be an important carbon reservoir, accounting for up to a quarter of all interstellar carbon in our galaxy. This...
State-specific dissociation dynamics on a global potential energy surface of N(4S<i>u</i>) + C2(a3Π<i>u</i>): Machine learning-driven molecular simulations
The dissociation dynamics of N(4Su) + C2 (a3Πu) under hypersonic conditions is critical for modeling radiative heating in aerospace thermal protection systems, yet it remains unexplored due to computa...
Deep potential-driven molecular dynamics of CO ice analogs: Investigating desorption following vibrational excitation
We present a new deep learning-based machine learning potential (MLP) for molecular dynamics simulations of solid carbon monoxide (CO), capable of accurately describing CO vibrations both in the funda...
Developing a neural network machine learning interatomic potential for molecular dynamics simulations of La–Si–P systems
While molecular dynamics (MD) is a very useful computational method for atomistic simulations, modeling the interatomic interactions for reliable MD simulations of real materials has been a long-stand...
Surface local strain and diatomic iron doping synergistically promote the plasmonic photoelectrochemical nitrogen reduction reaction
Utilizing single/dual atom catalysts as well as the crystallographic plane effect to promote the nitrogen reduction reaction (NRR) has attracted extensive attention. However, there are few works to co...
Quantum effects in electric-field–driven dissociation of liquid hydrogen fluoride
The inclusion of Nuclear Quantum Effects (NQEs) in molecular dynamics simulations is increasingly recognized as essential for accurately modeling systems involving light nuclei, particularly hydrogen....
Dual modulation of the anion-driven thermodynamic properties of aqueous choline halide-based deep eutectic solvents
Deep eutectic solvents (DESs) are considered tunable solvents because their specific properties can be achieved based on the choice of components and their relative concentrations in a mixture. In thi...
Viscosity of mixed lipid bilayers: Comparison between atomistic and coarse grained models
Membrane fluidity, often characterized by surface viscosity, plays a critical role in regulating a wide range of biological processes, including protein diffusion and function, receptor binding, signa...
Aperiodic defects in periodic solids
To date, computational methods for modeling defects (vacancies, adsorbates, etc.) have relied on periodic supercells in which the defect is far enough from its repeated image that they can be assumed...
Air–liquid interfaces of the water microdroplets as nanoreactors: Environmental modulation of catecholamine oxidation and oxidative damage
Catecholamines (CAs), endogenous neurotransmitters, accumulate in pulmonary fluids under pathological conditions (e.g., chronic stress and pulmonary inflammation), yet their oxidation fate within the...
Thermodynamic landscapes of amino acid solvation within lipid bilayers: A comprehensive molecular dynamics study
The interaction of amino acids with lipid bilayers dictates fundamental aspects of membrane protein folding, stability, and function. Quantifying the thermodynamics of amino acid solvation within the...
Lifetime-based ODMR in fluorescent nanodiamonds enables robust quantum sensing in biological medium solution
Understanding nanoscale heat dissipation during cellular thermogenesis is critical for elucidating the interplay between the thermal dynamics and biological functions. Quantum sensing with nitrogen-va...
Sliding properties of transition metal dichalcogenide bilayers
Transition-metal dichalcogenides (TMDs) are valuable as solid lubricants because of their layered structure, which allows for easy shearing along the basal planes. Using Density Functional Theory (DFT...