The Journal of Chemical Physics
Articles in this Issue
Observing nucleation and crystallization of rock salt LiF from molten state through molecular dynamics simulations with refined machine-learned force field
Lithium fluoride is a critical component for stabilizing lithium metal anodes and high-voltage cathodes toward the next-generation high-energy-density lithium batteries. A recent modeling study report...
Tunable layer-specific polarizability in twisted multilayer graphene flakes capped with hexagonal boron nitride
Twisted multilayer graphene (TMG) capped with hexagonal boron nitride (hBN) exhibits distinctive electronic phenomena under a vertical electric field. However, the dielectric constant alone is insuffi...
Revealing the importance of the C(1) position to modulate the photophysics and Z-scan responses of <i>o</i>-locked GFP chromophores
Three novel ortho-locked (o-locked) green fluorescent protein (GFP) chromophores, which are also doubly locked, with a phenyl group at the C(1) of the imidazolinone ring and substituents with varying...
Formally exact fluorescence spectroscopy simulations for mesoscale molecular aggregates with <i>N</i>0 scaling
We present a size-invariant (i.e., N0) scaling algorithm for simulating fluorescence spectroscopy in large molecular aggregates. We combine the dyadic adaptive hierarchy of pure states (DadHOPS) equat...
Machine learning short-ranged many-body interactions in colloidal systems using descriptors based on Voronoi cells
Machine learning (ML) strategies are opening the door to faster computer simulations, allowing us to simulate more realistic colloidal systems. Since the interactions in colloidal systems are often hi...
Soft x-ray spectroscopy of ammonium sulfate aerosols at varied pH conditions
Aqueous aerosols are useful model systems for understanding the physical chemistry that takes place in the Earth’s atmosphere, as well as the chemistry of other solar system objects. Ammonium sulfate...
Atomistic mechanisms of dynamics in a two-dimensional dodecagonal quasicrystal
Quasicrystals have been observed in a variety of materials ranging from metal alloys to block copolymers. However, their structural and dynamical properties cannot be readily described in terms of con...
Data-driven assessment of optimal spatiotemporal resolutions for information extraction in noisy time series data
In general, comprehension of any type of complex system depends on the resolution used to examine the phenomena occurring within it. However, identifying a priori, for example, the best time frequenci...
High pressure structural and lattice dynamics study of <i>α</i>-In2Se3
Layered α-In2Se3 has been studied using a combined in situ synchrotron angle-dispersive powder x-ray diffraction and Raman spectroscopy study in a diamond anvil cell up to 60+ GPa, at room temperature...
Long timescale solvation dynamics and confinement: The case of non-ionic deep eutectic solvents of lauric acid and N-methylacetamide
Microscopic segregation and molecular heterogeneities in complex liquids are the result of the interplay between different intermolecular forces, all of which contribute to the energy landscape of the...
Penetration of surface effects on structural relaxation and particle hops in glassy films
A free surface induces enhanced dynamics in glass formers. We study the dynamical enhancement of glassy films with a distinguishable-particle lattice model of glass free of elastic effects. We demonst...
Continuum models for metal nanoparticles coupled to real-space real-time time-dependent DFT treatments of molecules
Plasmonic nanoparticle effects on nearby molecules can be treated within the Polarizable Continuum Model (PCM-NP). Numerically, PCM-NP relies on the Boundary Element Method (BEM), whereby nanoparticle...
Dynamic buckling of Si tetramers on the Si(111)-7 × 7 surface
The atomic structure of Si tetramers that form on the Si(111)-7 × 7 surface during homoepitaxy is investigated by means of first-principles calculations with the currently available atomistic model as...
Molecular dynamics study on hydrogen permeation behavior and mechanism in polyethylene type IV hydrogen storage cylinder liner
Polyethylene (PE) and other thermoplastic polymers are commonly used as liners for type IV hydrogen storage cylinders but are prone to hydrogen permeation in high-pressure environments, which can caus...
An investigation of the dynamics of the ionization/dissociation in SF6 with femtosecond pulses
We systematically investigated the ionization and dissociation of SF6 in strong laser fields. The dependence of ion yield on laser intensity and the kinetic energy distributions and angular distributi...
Quantum transport in the presence of a chiral molecular potential
We investigate quantum transport in a two-dimensional electron system coupled to a chiral molecular potential, demonstrating how molecular chirality and orientation affect charge and spin transport pr...
Can intramolecular rotors govern the thermal conductivity of molecular materials?
Controlling thermal transport at the nanoscale through phonon engineering remains a significant challenge in thermal management and nanodevice design. Molecular materials present a promising pathway f...
A time averaged semiclassical approach to the computation of nonadiabatic vibronic absorption spectra
In this work, we propose a method to compute semiclassical absorption spectra of nonadiabatic systems. We first report the working formula for the absorption cross section for diabatically coupled sys...
Quantum alternating operator ansatz for the preparation and detection of long-lived singlet states in NMR
Designing efficient and robust quantum control strategies is vital for developing quantum technologies. One recent strategy is the Quantum Alternating Operator Ansatz (QAOA) sequence that alternativel...
Vibrational dynamics of iron pentacarbonyl [Fe(CO)5] in liquid alkanes revisited
We explore the solvent-dependence of the vibrational dynamics of Fe(CO)5 (IPC) using a novel 2D-IR setup. A 320 pixel MCT camera allows us to achieve high spectral resolution within a large detection...
Normalized topological indices discriminate between architectures of branched macromolecules
Branching architecture characterizes numerous systems, ranging from synthetic (hyper)branched polymers and biomolecules such as lignin, amylopectin, and nucleic acids to tracheal and neuronal networks...
Osmolyte effects on water diffusion: Urea induces changes in the entropic barrier, TMAO in the energetic barrier
Osmolytes have attracted significant interest for their effects on protein structures. Prototypical examples are urea and trimethylamine N-oxide (TMAO), which destabilize and stabilize folded proteins...
Rotational quenching of monofluorides in a cryogenic helium bath
Buffer gas cooling, one of the most relevant direct cooling techniques for cooling molecules, relies on dissipating the energy of the molecule via collisions with a buffer gas. The cooling efficiency...
Improved algorithm for identifying partial saddle-points in polymer field theoretic simulations
Field-theoretic simulations that rely on a partial saddle-point approximation have become powerful tools for studying complex polymer materials. The computational cost of such simulations depends crit...
Proposal of a reaction mechanism for the thermal carbonation of ethylene oxide by CO2 in ionic liquids
We revisit a possible mechanism for the thermal conversion of the title reaction, which appears to be driven by solvent effects by the ionic liquid (IL) dihydroxyethyldiethyl ammonium bromide Net2HE2B...