The Journal of Chemical Physics
Articles in this Issue
Non-equilibrium relaxation in water no man’s land
Determining how supercooled water relaxes in the deeply metastable regime remains a central challenge in liquid-state physics, because direct equilibrium measurements are experimentally inaccessible i...
Nuclear–electronic orbital quasiclassical trajectory method for vibrational spectroscopy
Simulations of vibrational spectra are important for interpreting experimental data as well as understanding molecular structure and dynamics. Herein, we present an approach for the efficient and accu...
Initialization with a Fock state cavity mode in real-time nuclear–electronic orbital polariton dynamics
Molecular polaritons have drawn great interest in recent years as a possible avenue for providing optical control over chemical dynamics. A central challenge in the field is to identify physical pheno...
Weak solutions to the Bloch equations with distant dipolar field
The distant dipolar field (DDF) is a long-range, nonlocal contribution to spin dynamics in liquids that arises from intermolecular dipolar couplings and can generate multiple-quantum coherences in liq...
Characterization of dynamics of encapsulated small molecule Nile red in biodegradable polymer using 2D IR methods
Biodegradable polymers are seen as a promising option for drug delivery. Here, we applied 2D IR methods with scattering removal to characterize the vibrational dynamics of encapsulated Nile red in amp...
Specific ion effects on long-range correlations of amino acids in aqueous solution from experimental and computational dielectric spectra
Specific ion effects are often unpredictable in their manifestation within collective behavior, as the underlying principles of how they mediate water–solute interactions remain unclear. In this study...
Effect of anions on the intermolecular vibrational dynamics of lithium salt–acetamide deep eutectic solvents
In this study, we investigated the intermolecular vibrational dynamics of five deep eutectic solvents (DESs) composed of a 4:1 molar ratio mixture of acetamide and lithium salts, namely, lithium nitra...
Infrared and Raman perspectives on vibrational coupling in liquid water
Vibrational coupling in liquid water underpins fundamental chemical and physical processes, including energy dissipation and chemical reactivity. Here, we investigate the impact of the vibrational cou...
Desorption dynamics of interstellar molecule on amorphous solid water investigated by machine learning potential-based PaCS-MD simulation
Molecular adsorption, diffusion, reaction, and desorption on interstellar amorphous solid water (ASW) dominate the chemical processes in interstellar molecular clouds. Elucidating the chemical evoluti...
Amide isomerization pathways II: Tracing geometrical prerequisites of acid-catalyzed amide <i>cis</i> – <i>trans</i> isomerization in globular proteins
Although the ribosome primarily synthesizes peptide bonds in a trans conformation, native proteins contain cis amide bonds despite the high activation energy required for spontaneous cis–trans isomeri...
fix pimd/langevin: An efficient implementation of path integral molecular dynamics in LAMMPS
Path integral molecular dynamics (PIMD), which maps a quantum particle onto a fictitious classical system of ring polymers and propagates the “beads” of this extended classical system using molecular...
Impact of dispersity on the welding of polymer interfaces: Structure, dynamics, and interfacial entanglements from coarse-grained molecular dynamics simulations
Understanding how molecular-weight dispersity influences welding at polymer–polymer interfaces is essential for many technological applications. Here, we use molecular dynamics simulations to model th...
Quantum scattering of HC5N and <i>para</i> -H2 on a new potential energy surface
In the interstellar medium (ISM), non-local thermodynamic equilibrium situations are common due to low density, and one needs to consider the effect of molecular collisions in order to interpret the o...
Folding of sodium polystyrene sulfonate under shear in semi-dilute solutions
We apply explicit solvent, coarse-grained molecular dynamics simulations to the shear flow of sodium polystyrene sulfonate chains in dilute and semi-dilute, salt-free solutions. Simulations show that...
The vibrational relaxation of a charged solute probes the vibrational density of states at oxide/water interfaces
The vibrational lifetime of solute molecules is predicted to be slower at interfaces; however, ultrafast measurements show that this behavior can vary dramatically depending on interfacial structure a...
Isotope effects in 2D correlation infrared spectra of water: HEOM analysis of molecular dynamics-based machine learning models
We model, simulate, and analyze the intramolecular modes of liquid H2O and D2O to elucidate how energy excitation, relaxation, and vibrational dephasing interplay through anharmonic mode–mode coupling...
HEOM-based numerical framework for quantum simulation of two-dimensional vibrational spectra in molecular liquids (HEOM-2DVS)
The multi-mode anharmonic Brownian motion model provides a universal framework for simulating molecular vibrations in condensed phases. When vibrational energy surpasses thermal excitation, quantum ef...
Influence of dipole moment and anisotropy on entropy scaling of Stockmayer and diatomic fluids
It is shown that the shear viscosity, self-diffusion coefficient, and thermal conductivity of dipolar and anisotropic fluids in their entropy scaled form do not fall on a single univariate function. I...
<tt>LibppRPA</tt> : An open-source library for particle–particle random phase approximation
The accurate description of electron correlation and excitation energies remains a fundamental challenge in quantum chemistry. The particle–particle random phase approximation (ppRPA) has emerged as a...
High-quantum yields in [6]helicenes: Achieved by boosting radiative decay and suppressing intersystem crossing via BN/BO substitution
High-efficiency chiral luminescent materials exploration remains a central challenge in organic optoelectronics. Herein, we report a comprehensive investigation of the spectroscopic properties and flu...
Modeling protonated helium clusters across the size-resolved to the droplet regimes: Structure and low-energy collision dynamics
A many-body polarizable potential is developed to model HenH+ clusters in their electronic ground state across a broad size range, trained to reproduce quantum chemical CCSD(T) calculations with a bas...
Verification of kinetic model for liquid molecule transport within adsorption layers on solid surfaces via molecular dynamics simulation
In the manufacturing process of semiconductor devices, wet processes such as cleaning and chemical treatment on surfaces with nanoscale fine structures play a critical role. The mass transport within...
Approximation of forces and torques from anisotropic pairwise interactions using multivariate polynomials
The dynamics of anisotropic particles are dictated by forces and torques that can be challenging to mathematically represent in computer simulations. Several data-driven approaches have been developed...
Quantitative description of protein configuration and viscoelasticity using first-principles hydrodynamics applied to quartz crystal microbalance experiments
The quartz crystal microbalance (QCM) is one of the few label-free techniques capable of sampling the response of proteins and their aggregates. However, QCM signals come encrypted by a complicated in...
Molecular simulation study of penetrant diffusion in vitrimer networks
The diffusivity of penetrants in polymer networks can be tailored by network topology, which is relevant to applications such as chemical separation membranes or the design of barrier coatings. Recent...