The Journal of Chemical Physics
Articles in this Issue
Effects of electron transfer network topology on functioning of quantum cellular automata based on mixed-valence two-electron molecular squares
Molecular quantum cellular automata (QCA) devices are typically based on the square planar two-electron mixed valence (MV) molecules playing the role of QCA cells. The functional properties of such ce...
Coarse-grained simulation of water: A comparative study and overview
In spite of the tremendous increase in computational power over the last few decades, the problem of simulating atomistic systems containing large amounts of water molecules over longer lengths and ti...
Signatures of glassy dynamics in highly ordered lipid bilayers with emergence of soft dynamic channels
Over the last few decades, extensive investigations on spatial and dynamic heterogeneity have been performed on carefully reconstituted biological lipid membranes. Characterizing the molecular feature...
Dependence of energy relaxation and vibrational coherence on the location of light-harvesting chromoproteins in photosynthetic antenna protein complexes
Phycobilisomes are antenna protein complexes in cyanobacteria and red algae. In phycobilisomes, energy transfer is unidirectional with an extremely high quantum efficiency close to unity. We investiga...
Light–matter interaction at the nano- and molecular scale
Silicon quantum dot-molecule hybrid systems and their applications
Si quantum dot (QD)-molecule hybrid systems have emerged as a popular architecture in many research fields due to the ability to select for the advantages conferred by the inorganic Si component and t...
Ion-dip and laser photoexcitation spectroscopy of high Rydberg states in N2
N2 molecules in pulsed supersonic beams have been laser photoexcited from their X Σg+1 ground electronic state to selected singlet np and nf Rydberg states using a (2 + 1′) two-color three-photon exci...
The role of electron affinity in electrochemical anion adsorption on metals
Anion adsorption is an important phenomenon in surface science, electrochemistry, and catalysis, where it can dictate (electro)catalyst performance and corrosion resistance. In recent work, we found t...
Quantum calculation of the quasi-equilibrium constant involved in the formation of 49O3
At the beginning of the 1980s, measurements in the stratosphere revealed an enrichment of the heavy isotopes 17O and 18O in ozone O3, described as anomalous because it was much higher than statistical...
Directional control of singlet exciton diffusion in crystalline polythiophene films
Understanding and controlling the direction of singlet exciton diffusion in conjugated polymer films is crucial for organic optoelectronic devices, such as organic photovoltaics. We previously demonst...
Insights on the wall friction using squeeze flow of an electrorheological fluid
In this paper, the squeeze flow of an electrorheological (ER) fluid has been studied under a constant electric field and squeezing speed to understand the link between the extent of structural arrest...
Effect of protein binding on the twist–stretch coupling of double-stranded RNA
The elasticities of RNAs are generally essential for their biological functions, and RNAs often become functional when interacting with their binding proteins. However, the effects of binding proteins...
Enhancing the prediction of TADF emitter properties using Δ-machine learning: A hybrid semi-empirical and deep tensor neural network approach
This study presents a machine learning (ML)-augmented framework for accurately predicting excited-state properties critical to thermally activated delayed fluorescence (TADF) emitters. By integrating...
A new electronic transition in vanadium fluoride, VF
The red-degraded [12.7]5Δ–X5Δ (0–0) band of gas-phase vanadium fluoride at 789 nm has been recorded by laser excitation spectroscopy and represents only the second reported rotational analysis of an e...
Double-layer capacitance peaks: Origins, ion dependence, and temperature effects
Differential capacitance (Cdl) is arguably the most important lumped parameter of electrical double layers (EDLs). Two peaks in the Cdl profile have been commonly attributed to the crowding of counter...
Scaling law of quantum confinement in single-walled carbon nanotubes
Quantum confinement significantly influences the excited states of sub-10 nm single-walled carbon nanotubes (SWCNTs), crucial for advancements in transistor technology and the development of novel opt...
How local is “local”? Deep learning reveals locality of the induced magnetic field of polycyclic aromatic hydrocarbons
We investigate the locality of magnetic response in polycyclic aromatic molecules using a novel deep-learning approach. Our method employs graph neural networks (GNNs) with a graph-of-rings representa...
The electron localization function and the chemical interpretation of Fermi orbital descriptors in Fermi–Löwdin self-interaction correction calculations
A set of Fermi orbital descriptors (FODs), representing “semi-classical” electronic positions, is a crucial ingredient in the Fermi–Löwdin orbital self-interaction correction (FLOSIC) method. The FODs...
Unraveling the influence of mesoscale solvophobic structure on the transport properties of ionic liquids—Decoupling ionic conductivity and viscosity
Ion dynamics and transport properties of the ionic liquid 1-methyl-3-decylimidazolium chloride are investigated by broadband dielectric spectroscopy, shear rheology, and differential scanning calorime...
Excited-state-specific Kohn–Sham formalism for the asymmetric Hubbard dimer
Building on our recent study [Giarrusso and Loos, J. Phys. Chem. Lett. 14, 8780 (2023)], we explore the generalization of the ground-state Kohn–Sham (KS) formalism of density-functional theory (DFT) t...
Breakdown of the Stokes–Einstein relation in Stillinger–Weber silicon
We investigate the dynamical properties of liquid and supercooled liquid silicon, modeled using the Stillinger–Weber potential, to examine the validity of the Stokes–Einstein (SE) relation. Toward thi...
Dissociative multiple ionization of argon trimers and tetramers in two-color femtosecond laser fields
We experimentally investigate the dissociative multiple ionization of argon trimers and tetramers induced by relative phase-controlled linearly and elliptically polarized two-color femtosecond laser f...
Machine-learnt potential highlights melting and freezing of aluminum nanoparticles
We investigated the complete thermodynamic cycle of aluminum nanoparticles through classical molecular dynamics simulations, spanning a wide size range from 200 atoms to 11 000 atoms. The aluminum–alu...
High-resolution photoelectron spectroscopy of cryogenically cooled SiC−
We report high-resolution photoelectron spectroscopy of SiC− anions using a cryogenic ion trap combined with the slow-electron velocity-map imaging method. Photodetachment transitions to the neutral S...