The Journal of Chemical Physics
Articles in this Issue
Comparing the structure and dynamics of single and catenated partially active ring polymers
Active ring polymers exhibit complex nonequilibrium dynamics due to the interplay between their topology and active forces. In this work, we use Langevin dynamics simulations with the Kremer–Grest mod...
Which Redfield theory is the most accurate for simulating 2D electronic spectra?
Two-dimensional electronic spectra (2DES) contain a wealth of information about electronic structure and excited-state dynamics. Experimental 2DES spectra are often congested with many overlapping pea...
Computational spectroscopy using MULTIMODE and machine-learned potentials
Computational vibrational spectroscopy beyond the harmonic approximation relies on the molecular potential and ideally dipole and possibly higher moments of charge distributions. In the past decade, t...
Spin-free generalized normal ordered coupled cluster
We present a spin-free, size-extensive, and numerically size-consistent coupled cluster method based on a generalized normal ordered exponential ansatz. This approach is a natural generalization of si...
THz spectroscopic fingerprints of the hydration upon globular protein assembly
Lysozyme is a well-known globular protein that can form self-assembled clusters. Here, we report the results of a study on the changes in solvation dynamics upon increasing protein concentration via T...
Revisiting acene dimers: A comprehensive theoretical study of a less explored conformer
Dimers of the acenes naphthalene, anthracene, tetracene, and pentacene are shown to have a C2 symmetric X-shaped lowest minimum structure, while slipped-stacked and cross-shaped minima have higher ene...
Relativistic two-component transformation inclusive contraction scheme on atomic mean field and its scalable approximation
We propose a two-component transformation-inclusive contraction (TIC) on the atomic mean field (TICamf) method as an efficient and accurate approach for relativistic many-electron systems. TICamf inte...
Eliminating spin-asymmetric orbital instabilities of unrestricted MRSF-TDDFT via selective Jacobi rotation
Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) has emerged as a promising linear-response framework capable of addressing multireference electronic structure, conical...
Polymer-networked engineered nanoparticles are primitives for neuromorphic computing
The information flow through a combinatorial threshold linear network of polymer-networked engineered nanoparticle composites has been found to exhibit primitive neuromorphic computing behavior. Our s...
Nonadiabatic molecular dynamics simulations of charge transport in a covalent organic framework
Two-dimensional π-conjugated covalent organic frameworks (COFs) have recently been shown to exhibit exceptionally high charge-carrier mobilities, challenging conventional views of charge transport in...
Coarse-graining of small molecules in inhomogeneous systems through local-density dependent potentials
We use a coarse-graining strategy that augments two-body interactions with a local-density-dependent potential to explicitly account for many-body effects. Here, we focus on free-standing films, syste...
Electron–electrolyte coupling in AC transport through nanofluidic channels
The transport properties of nanofluidic channels are usually studied under constant (DC) voltage or pressure driving. However, the frequency response under sinusoidal (AC) drivings offers rich insight...
<i>e</i> <i>T</i> 2.0: An efficient open-source molecular electronic structure program
The eT program is an open-source electronic structure program with an emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capabilities, perform...
Coulomb explosion imaging identifies a K–CsI complex formed at the surface of helium nanodroplets
Helium nanodroplets are co-doped with a K atom and a CsI molecule, forming a complex of previously unknown structure and location within the droplet. The complex is identified and characterized by fem...
CoWERA: A temporal coherence guided binless resampling algorithm for weighted-ensemble based estimation of rare-event kinetics
Rare-event processes in molecular systems, such as protein folding, conformational switching, and ligand (un)binding, often lie far beyond the timescales accessible to straightforward molecular dynami...
Molecular contributions to the thermal neutron cross sections of O2, N2, and air
We provide an updated scattering library for the simulation of thermal neutron transport in air, including the effects of rotational and vibrational modes in N2 and O2 and neutron magnetic scattering...
Dielectric relaxation and glass transition dynamics in melt-quenched ZIF-62 glass
Metal–organic framework (MOF) glasses have recently emerged as a distinct class of coordination materials with properties inaccessible in their crystalline counterparts, yet their glassy-state dynamic...
Biaxiality and anisotropic thermal transport in side-chain liquid crystal elastomers with tunable mesogen attachment
Side-chain liquid crystal elastomers combine liquid-crystalline order with polymer-network elasticity, enabling anisotropic thermo-mechanical and transport responses. Here, we extend a coarse-grained...
Exact results and instabilities in the harmonic approximation of active crystals
Condensates of active particles, such as cells, form almost-crystalline lattices that play a central role in many biological systems. Typically, their properties have been determined merely by analogy...
Toward accurate predictions of bond-selective fluorescence spectra
Vibrational-encoded fluorescence spectro-microscopies are emerging as powerful tools for studying molecular vibrations with the unparalleled sensitivity of fluorescence spectroscopy. We recently descr...
Crossover dynamics and non-Gaussian fluctuations in inertial active chains
Inertial effects in active matter, although often neglected in overdamped descriptions, can play an important role in shaping the dynamics of interacting self-propelled particles. We study the dynamic...
Revisiting photoacidity using R*NH2 photoacids
Time-resolved and steady-state measurements of proton transfer reactions for the two main types of neutral photoacids, the R*NH2 and R*OH photoacids, are compared and analyzed through free-energy corr...
Self-organization of ordered structures in electrospun polymer solutions: Novel “strings” formed by flow-induced phase separation <i>in situ</i> alongside the spinline
Liquid nitrogen is used to intermittently collect the straight segment of the electrospinning jet at 1-s intervals to minimize flow disturbance. After freeze-drying to remove the solvent, flow-induced...
Modeling the emission spectra of polycyclic aromatic hydrocarbons by recurrent fluorescence
Recurrent fluorescence (RF) is an important relaxation mechanism in polycyclic aromatic hydrocarbons (PAHs), which could stabilize them and contribute to the production of aromatic infrared bands that...
Power-dependent single-molecule dynamics of dark quencher blinking in QSY9/Cy3B: Diffusion-binding experiment and theory
Originally developed for bioanalytical assays such as quantitative polymerase chain reaction, dark quenchers have been adapted in other areas, from gene sequencing to ultra-sensitive chemical detectio...