The Journal of Chemical Physics
Articles in this Issue
Accurate DFT simulation of complex functional materials: Synergistic enhancements achieved by SCAN meta-GGA
Complex functional materials are characterized by intricate and competing bond orders, making them an excellent platform for evaluating the newly developed strongly constrained and appropriately norme...
Loss of structural specificity in 3D genome organization upon viral infection is predicted by polymer physics
In the last years, it has been proved that some viruses are able to re-structure chromatin organization and alter the epigenomic landscape of the host genome. In addition, they are able to affect the...
Molecular orientation of dielectric layers at indigo/dielectric interfaces impacts the ordering of indigo films in organic field-effect transistors
Organic multilayer systems, which are stacked layers of different organic materials, are used in various organic electronic devices such as organic light-emitting diodes (OLEDs) and organic field-effe...
Mean lifetime of diffusing particle in cylindrical cavity with absorbing spots of arbitrary radii on its bases
This paper deals with the trapping of a particle diffusing in a cylindrical cavity by two circular absorbing spots of arbitrary radii located in the centers of the cavity bases. The focus is on the me...
Bee-yond the plateau: Training QNNs with swarm algorithms
In the quest to harness the power of quantum computing, training quantum neural networks (QNNs) presents a formidable challenge. This study introduces an innovative approach, integrating the Bees Opti...
Endohedral vs exohedral boron in C60: Bonding nature and impact on hot-electron relaxation dynamics
Endohedral and exohedral fullerenes have both been employed as electron acceptors in polymer solar cells (PSCs). However, their differences in hot-electron relaxation dynamics remain unclear. Previous...
Tunable phase behaviors of diblock copolyelectrolytes under alternating electric fields: A coarse-grained molecular dynamics study
Diblock copolyelectrolytes have significant potential in applications such as solid-state single-ion conductors, but precisely controlling their nanostructures for efficient ion transport remains a ch...
Direct Givens rotation method based on error back-propagation algorithm for self-consistent field solution
The self-consistent field (SCF) procedure is the standard technique for solving the Hartree–Fock and Kohn–Sham density functional theory calculations, while convergence is not theoretically guaranteed...
Surface structure characterization of rubrene(001) single crystal with sum frequency generation spectroscopy and reflection high-energy electron diffraction
Rubrene is one of the leading organic semiconductors in scientific and industrial research, showing good conductivities and utilities in devices such as organic field-effect transistors. In these appl...
Path integral Monte Carlo in a discrete variable representation with Gibbs sampling: Dipolar planar rotor chain
In this work, we propose a path integral Monte Carlo approach based on discretized continuous degrees of freedom and rejection-free Gibbs sampling. The ground state properties of a chain of planar rot...