The Journal of Chemical Physics
Articles in this Issue
Neural network solution of non-Markovian quantum state diffusion and operator construction of quantum stochastic process
Non-Markovian quantum state diffusion provides a wavefunction-based framework for modeling open quantum systems. In this work, we introduce a novel machine learning approach based on an operator const...
Exploring the intra- and intermolecular disulfide-centered non-covalent interactions in methyl allyl disulfide and its complex with water
The conformations of methyl allyl disulfide and its water adduct were studied experimentally by rotational spectroscopy supported by quantum chemical calculations. For the monomer, two conformers of m...
Modeling the dimerization of amyloid- <i>β</i> (1–40) and amyloid- <i>β</i> (1–42)
The early stages of aggregation of amyloidogenic proteins, such as amyloid-β (Aβ), are of great interest due to the possible pathogenic nature of small oligomeric aggregates. To shed light on the ther...
Transport energy concept as a unifying framework for hopping conductivity in disordered organic semiconductors
Charge transport in disordered organic semiconductors has been studied using a variety of theoretical and computational approaches. Among these, the concept of a transport energy (TE) level provides a...
Carrier mobility in Holstein–Peierls models of organic materials: A tensor-train HEOM approach
We present a comprehensive theoretical study of charge transport in organic materials on the basis of the one-dimensional dispersive Holstein–Peierls model. The hierarchical equations of motion in ten...
Giant second-harmonic generation in two-dimensional flexible materials CuBiP2X6 (X = S, Se) for azimuthal-angle-dependent tunable nonlinear photonic devices
Two-dimensional nonlinear optical materials with mechanical flexibility and strong second-harmonic generation capability have been increasingly recognized as a research focus in the field of nano-inte...
On the entropic driving force of the contact-minimum configuration of two large Lennard-Jones particles in TIP4P/2005 water
In a recent work by Naito, Sumi, and Koga (NSK) [Naito et al., J. Chem. Phys. 161, 214501 (2024)], the analysis of long molecular dynamics (MD) trajectories showed that the formation of the contact-mi...
A novel probe of photochemical reaction mechanisms of sulfine from vertical and adiabatic excitations: Nonadiabatic molecular dynamics simulation
By using SA3-CASSCF(14e,10o)/def2-TZVP level of theory, we have performed on-the-fly trajectory surface hoping molecular dynamic simulation to probe photochemical reaction mechanisms of the sulfine CH...
Why good quality water models have a surprisingly wide range of dielectric constants
Simple water models with fixed partial charges, particularly 4-site models such as TIP4P/2005, TIP4P-FB, and OPC, have proven to be highly accurate in reproducing many experimental properties of liqui...
Interactions-driven structural morphology and motion in two-dimensional active Brownian systems
While the structure and dynamics of spherical active Brownian particles are now relatively well understood, the influence of attractive interactions on these particles continues to present intriguing...
Surface chemistry of ferroelectric photocatalysts
Ferroelectrics with a switchable spontaneous polarization are considered highly promising for catalysis beyond the Sabatier principle, i.e., switching their polarization can modulate adsorption energi...
Numerical simulations of electric-field-driven assembly of binary colloids into colloidal molecules and crystals
Colloidal molecules (CMs)—clusters of colloidal particles with directional interactions—offer a versatile platform for the programmable assembly of complex soft materials. While both static and dynami...