The Journal of Chemical Physics
Articles in this Issue
Singlet NMR in a case of high molecular symmetry
Spin-1/2 pairs support nuclear singlet and triplet states. The mean population difference between the singlet and triplet manifolds is termed singlet order. Under suitable circumstances, nuclear singl...
Valence photoelectron spectra of thiouracils in the gas phase
We present a combined experimental and theoretical study of the vibrationally resolved valence photoelectron spectra of the complete series of thiouracils (2-thiouracil, 4-thiouracil, and 2,4-dithiour...
Performance of the bond capacity model for charge polarization in classical molecular dynamics
This study investigates the performance of force field models employing only atomic charges to model the electrostatic interactions and only charge-flow to model the electric polarization. The atomic...
A convergence metric for counting statistics in time-resolved small angle neutron scattering
This work introduces a model-independent, dimensionless metric for predicting optimal measurement duration in time-resolved small-angle neutron scattering using early-time data. Built on a Gaussian pr...
Time-dependent density-functional study of intermolecular Coulombic decay for 2a1 ionized water dimer
A real-space, real-time time-dependent density functional theory with Ehrenfest dynamics is used to simulate intermolecular Coulombic decay (ICD) processes following the ionization of an inner-valence...
Temperature impact on thermo-electrochemical behavior of silicon-based photoelectrochemical flow cells
Increased attention has been focused on photoelectrochemical redox flow cell systems as a potential integrated technology for simultaneously converting and storing intermittent solar energy. Photoelec...
On the practical applicability of DM21 neural-network DFT functional for chemical calculations: Focus on geometry optimization
Density functional theory is the workhorse of present-day quantum chemistry thanks to its good balance between calculation accuracy and speed. In recent years, several neural network-based exchange–co...
Bandgap opening induced by electron localization in graphene antidot lattices
Graphene antidot lattices (GALs) have garnered significant attention for their potential in semiconductor applications, yet the origin of bandgap opening remains controversial. Combining the octet rul...
Kinetic analysis of phase transformations during continuous heating: Crystallization of glass-forming liquids
Phase transformations are widely studied using continuous-heating experiments. In isothermal studies, their kinetics are often described using the Johnson–Mehl–Avrami–Kolmogorov (JMAK) rate equation....
Long-range proton transfer mechanism and fluorescence properties of HQBT chromophore: TD-DFT/CASSCF study
Herein, the intramolecular long-range proton transfer reaction mechanism of the HQBT chromophore in different solvents is investigated employing density functional theory and complete active space sel...
A forward flux sampling based iterative method to reconstruct recrossing eliminated evaluation of reaction rate
Rare events are a common yet challenging topic in many fields of interest. Among many importance-sampling-based rare event simulation methods, forward flux sampling (FFS), established on the effective...
Strain effect on electronic and transport properties of WSe2 monolayers with grain boundaries: First-principles insights
Two-dimensional (2D) transition metal dichalcogenides (TMDs) have emerged as promising materials for functional electronic devices owing to their outstanding mechanical, electronic, and optoelectronic...
Correlation between thermal stability and <i>β</i> relaxation of La–Ce–Al–Co–Ga bulk metallic glasses
The thermal instability of metallic glasses hinders their application and thermoplastic processing, and, at present, how to improve the thermal stability is a scientific topic worthy of further study....