The Journal of Chemical Physics
Articles in this Issue
Fractional charging of electronically open molecules: An explicit projection operator approach
We introduce an approach to describe fractional charging of molecules interacting non-covalently with their environment. The formalism is based on dividing the full orbital space into orbitals localiz...
Insights from virtual chemistry: Shear and bulk viscosity of organic liquids via molecular simulations
Molecular simulations are important tools for predicting the thermophysical properties of liquids, and a rigorous validation of the model potentials is crucial to ensure their reliability for new appl...
Structure and supramolecular organization of silver nitrate modified epoxy or amino terminated liquid oligoethers
The behavior of silver nitrate in non-aqueous liquid oligomeric media—aromatic and aliphatic diglycidyl ethers and aliphatic diamine—has been investigated. By employing UV–visible spectrophotometry an...
Enhanced photoisomerization with hybrid metallodielectric cavities based on mode interference
The ability to control chemical reactions by coupling organic molecules to confined light in a cavity has recently attracted much attention. While most previous studies have focused on single-mode pho...
A cation-gating mechanism for enhanced CO2/N2 separation by porous nanostructure supported ionic liquid membrane
2D porous material supported ionic liquid membranes (SILMs) have demonstrated great potential for CO2 separation and purification, outperforming the original porous material. However, the working mech...
Modeling the Kohn–Sham potential for molecular dissociation with orbital-independent functionals: A proof of principle
We model the Hartree-exchange–correlation potential of Kohn–Sham (KS) density-functional theory adopting a novel strategy inspired by the strictly correlated-electron limit and relying on the exact de...
Probing water-electrified electrode interfaces: Insights from Au and Pd
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a com...
Deepening bis-(thio)carbohydrazones conformational dynamics and hydrogen bond interactions in a non-protic solvent: DFT, molecular dynamics, NMR, and Raman investigations
Despite the capability of bis-(thio)carbohydrazones to coordinate metals and the remarkable biological properties of the resulting complexes, no general information is known about their individual beh...
Incorporating multiscale methylation effects into nucleosome-resolution chromatin models for simulating mesoscale fibers
Histone modifications play a crucial role in regulating chromatin architecture and gene expression. Here we develop a multiscale model for incorporating methylation in our nucleosome-resolution physic...
Enhancing half-integer quadrupolar solid-state NMR signals via steady states: A double frequency sweep-based approach
We introduce a novel signal enhancement technique, termed steadyDFS, for quadrupolar solid-state nuclear magnetic resonance spectroscopy. It can substantially increase the performance of double freque...
Influence of topology on rheological properties of polymer ring melts
We investigate with numerical simulations the influence of topology and stiffness on macroscopic rheological properties of polymer melts consisting of unknotted, knotted, or concatenated rings. While...
Space-local memory in generalized master equations: Reaching the thermodynamic limit for the cost of a small lattice simulation
The exact quantum dynamics of lattice models can be computationally intensive, especially when aiming for large system sizes and extended simulation times necessary to converge transport coefficients....
Line shape parameters of the first pure rotational R lines of CO in helium baths down to a few kelvins
Close coupling calculations of line shape parameters have been performed for the first pure rotational R0(j = 0–4) lines of CO in helium baths at various temperatures. Besides the usual Lorentzian wid...
Benchmarking third-order cluster perturbation theory for electronically excited states
In this study, we investigate the reliability of cluster perturbation (CP) theory applied to the calculation of electronically excited states through a comprehensive benchmark. In CP theory, perturbat...
Charge photogeneration dynamics in random terpolymer donor-based non-fullerene polymer solar cells
Random ternary polymerization is a strategy for tuning the energy levels and improving the batch-to-batch reproducibility of polymer semiconductors for the application in polymer solar cells (PSCs). H...
Formation of magnesium clusters in superfluid helium nanodroplets
Magnesium atoms in liquid helium have been hypothesized to form a metastable foam structure, in which a layer of helium atoms surrounds each magnesium atom, inhibiting their coalescence into a compact...
Publisher’s Note: “Work-biased path-sampling calculations of chemical potentials: Principles and applications to uranium oxide” [J. Chem. Phys. 162, 024108 (2025)]
Highly stable inverted perovskite solar cells with all-inorganic selective contact using iron-doped zinc oxide
Perovskite solar cells (PSCs) have achieved remarkable performance advancements over the past decade. In inverted p–i–n PSCs, commonly utilized electron transport layers (ETL), such as C60 and PCBM, a...
Ionic current rectification under concentration gradients and its application in evaluating surface charge properties of micropores
Ionic current rectification (ICR) induced by electroosmotic flow (EOF) under concentration gradients can find many applications in micro/nanofluidic sensing and ionic circuits. Here, we focused on the...
PLUMED Tutorials: A collaborative, community-driven learning ecosystem
In computational physics, chemistry, and biology, the implementation of new techniques in shared and open-source software lowers barriers to entry and promotes rapid scientific progress. However, effe...
Minimizing interference in low-pressure supersonic beam sources
Free-jet atomic, cluster, and molecular sources are typically used to produce beams of low-energy, neutral particles and find application in a wide array of technologies, from neutral atom microscopes...
Theoretical methods based on linear response theory to simulate dynamics and absorption spectra of molecular polaritons
In this work, we first derive path integral expressions for the dynamics of molecular polaritons in microcavities. For systems with a large number of molecules in the cavity, i.e., in the thermodynami...
Noncovalent interactions and properties of host–guest systems based on C82/C82Gd bucky-balls and symmetry broken nanohoop TP-[11]CPP
The nanoscale host–guest interactions between a symmetry broken carbonaceous nanohoop TP-[11]cycloparaphenylene (TP-[11]CPP) and endohedral metallofullerene (EMF) C82Gd were explored by using density...
A new apparatus for gas-phase low temperature kinetics study: Kinetics measurement and product detection of the CH + propene reaction at 23 K
We have developed a novel instrument to study reaction kinetics of astrochemical interest at low temperatures. This setup integrates laser-induced fluorescence (LIF) and vacuum ultraviolet (VUV) photo...
27Al NMR spectroscopic and DFT computational study of the quadrupole coupling of aluminum in two polymorphs of the complex aluminum hydride CsAlH4
The quadrupole coupling constant CQ and the asymmetry parameter η of the aluminum nuclei in two polymorphs of the complex aluminum hydride CsAlH4 are determined from both 27Al magic-angle spinning (MA...