The Journal of Chemical Physics
Articles in this Issue
Accurate and efficient prediction of double excitation energies using the particle–particle random phase approximation
Double excitations are crucial to understanding numerous chemical, physical, and biological processes, but accurately predicting them remains a challenge. In this work, we explore the particle–particl...
A new determination of group-modified pore size distribution of activated carbon from confined density distribution
The two-distribution model is developed to determine the group-modified pore size distribution (PSD) of activated carbon, where the PSD is modified by the group distribution. This model assumes an ens...
Accuracy of charge densities in electronic structure calculations
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and, in particular, according to the...
Chiral transfers and chiral switching in bilayer of vanadyl phthalocyanine
Chiral transfer and chiral switch in the bilayer of achiral vanadyl phthalocyanine (VOPc) on Cd(0001) have been investigated with low temperature scanning tunneling microscopy (STM). In the monolayer...
Spin dynamics of thiophene-fused π-systems with delayed emission
Triplet excited states in organic molecules are generally optically inactive due to spin-forbidden transitions to the singlet ground state. Recent studies have extensively investigated triplet states...
Shaping membrane vesicles by tuning the activity of confined active polymer chains
Semi-flexible polymers, such as actin filaments, can deform the shape of membrane when confined in a membrane vesicle, playing an important role in biological processes. Here, we use dynamic Monte Car...
Calculation of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations for Ar<b>+</b>–Cl−, Br−, I−
In this computational study, we self-consistently calculate the rate constants of mutual neutralization reactions by incorporating the electron transfer probability, using Landau–Zener state transitio...
Photoexcited dynamics of the valence states of norbornadiene
The non-radiative decay of photoexcited norbornadiene, which together with its isomer quadricyclane forms a molecular photoswitch, is investigated using surface-hopping non-adiabatic dynamics. The sim...
Perspective: Time irreversibility in systems observed at coarse resolution
A broken time-reversal symmetry, i.e., broken detailed balance, is central to non-equilibrium physics and is a prerequisite for life. However, it turns out to be quite challenging to unambiguously def...
Temperature-driven flows in nanochannels: Theory and simulations
The motion of a fluid induced by thermal gradients in the absence of external forces is known as thermo-osmosis. The physical explanation of this phenomenon stems from the emergence of gradients in th...