The Journal of Chemical Physics
Articles in this Issue
A refined general AMBER force field for liquid acetonitrile: Development and validation
GAFF-ACN, a refined general AMBER force field specific for liquid acetonitrile, is introduced aiming for accurately reproducing both the experimental density and static dielectric constant using class...
A microscopic theory of small-droplet adhesion on solid surfaces
Droplets resting on solid surfaces resist lateral forces before sliding; however, the microscopic origins of the sliding criterion and solid–liquid adhesion remain elusive. Here, we develop a microsco...
The influence of diffusing diffusivity on barrier crossing dynamics
This paper investigates how the conventional picture of condensed phase reaction dynamics—based on Kramers’ flux-over-population approach—is modified by the process of “diffusing diffusivity,” the mec...
XMCQDPT2-fidelity transfer-learning potentials and a wavepacket oscillation model for ultrafast photodynamics
The accurate simulation of photochemical reactions requires methods that capture nonadiabatic transitions through conical intersections between different electronic states. While machine-learning inte...
On the arrangement of pyridinium cations in one-dimensional PyPbBr3 perovskite-related compound: DFT calculations and Raman spectroscopy
Solving the problem of the arrangement of pyridinium cations in one-dimensional PyPbBr3 perovskite-related compound, the possible configurations with different orientation of the pyridinium cations re...
Quantum scattering pathway of the cofactorless spin-forbidden O2 addition to DPA-CoA
Certain oxidases and oxygenases catalyze the spin-forbidden incorporation of O2 into organic substrates without requiring a cofactor. A general mechanism for this reaction remains elusive; intriguingl...
Perspective on a challenge: Predicting the photochemistry of cyclobutanone
This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge was issued to the comm...
Electron spin–torsion coupling in open shell molecules displaying a large amplitude torsional motion
Following a recent publication by Coudert et al., Phys. Rev. Lett. 134, 173001 (2025), where the electron spin-torsion coupling was theoretically and experimentally evidenced for the first time, an ef...
Central-barrier dynamics in HCl dissociative chemisorption on Pt(111): Transition state bond elongation as a geometric indicator of vibrational efficacy
We present the first six-dimensional quantum dynamics study of HCl dissociative chemisorption on Pt(111) based on an accurate neural network potential energy surface. The transition state H–Cl bond is...
Membrane permeation by NAF144–67 is determined by C-terminal electrostatics and N-terminal insertion
Cell penetrating peptides are short peptides that permeate cell membranes without the assistance of protein channels or pumps. NAF144–67 is an anti-cancer peptide that selectively permeates cancer cel...
Looking for a double-hybrid recipe to accurately predict spin-state energy gaps of transition metal complexes
We assess the performance of double-hybrid density functionals for spin-state energetics and state ordering in transition-metal complexes using the SSE17 dataset composed of 17 experimental references...
A Lanczos-based algorithm for the analysis of NMR spin–spin coupling constants in terms of pairs of occupied and virtual orbitals: The Fermi-contact term at the RPA level of theory
The analysis of indirect nuclear spin–spin coupling constants in terms of contributions from localized molecular orbitals is a commonly used approach for gaining a deeper understanding of experimental...
Size-dependent stability of pesticides adsorption on nanoplastics: Microsecond atomistic-scale molecular dynamics simulations
Microsecond atomistic-scale molecular dynamics simulations were performed to compare the size-dependent adsorption stability of different pesticides on nanoplastic (NP) particles. Spherical particles...
Spiral, target, stripe, and disordered waves in active six-state Potts models
Wave propagation can be observed in various nonequilibrium systems. In this study, we investigated the properties of several wave modes in active six-state Potts models using Monte Carlo simulations o...
Constructing density functional tight-binding parameters for electronic structure modeling of lead-bromide perovskites, perovskitoids, and related structures
Density functional tight-binding (DFTB), a semi-empirical approach rooted in density functional theory, is well-suited for simulating large periodic systems. Following Jiang et al. [Phys. Rev. Mater....
Spin–cavity interactions in relativistic Jahn–Teller systems under strong light–matter coupling
We extend our recent work on the cavity-modified spin Zeeman effect of an effective spin-1/2-system [E. W. Fischer and M. Roemelt, J. Chem. Phys. 163, 174307 (2025)] to a relativistic Jahn–Teller scen...
Small matrix path integral study of excitation energy transfer with distance-dependent electronic coupling
We use the small matrix path integral (SMatPI) methodology to examine the impact of electronic coupling strength variation on the population dynamics of model molecular aggregates containing up to fiv...
Beyond Wigner sampling: Effect of initial conditions and substitution on simulated ESIPT in salicylidene aniline
Upon excitation, salicylidene aniline (SA)-based photoswitches can undergo a sub 100 fs excited-state intramolecular proton transfer (ESIPT), a necessary first step in the overall photoswitching mecha...
Rovibrational energy levels of H2O by quantum computing
We calculate rovibrational energy levels of H2O using a trapped-ion quantum computer. We first derive the qubit form of Watson’s Hamiltonian, including the rovibrational coupling terms. In a second st...
How vibrational excitation shakes up the UV/VIS spectrum: A 2D-VE study
Recently, powerful experimental techniques have emerged that use infrared vibrational excitation to modulate UV/VIS spectra for applications such as subensemble-selective photochemistry in VIPER 2D-IR...
Organic cation-induced symmetry breaking enables efficient optoelectronic transitions in double halide perovskites
Lead-free double perovskites (A2B+B3+X6) are promising non-toxic alternatives to lead halide perovskites for optoelectronic applications, yet their performance is fundamentally limited by inversion-sy...
Microscopic structure and dynamics of interfacial water at fluorinated vs nonfluorinated surfaces—Insights from <i>ab-initio</i> simulations and IR spectroscopy
Per- and polyfluoroalkyl substances are a class of synthetic chemical compounds widely used as coatings to lower surface energies. However, the microscopic mechanisms of their weak interaction with wa...
First order approximation of polyatomic ion and neutral diffusion in neutral gases under arbitrary fields
This work presents a trajectory-based method for predicting diffusion coefficients of ions and neutral molecules in dilute gases from the thermal limit to strongly driven conditions. Classical traject...
Excitation-regulated fluorescence and triplet yield in 3-nitrobenzanthrone: Experimental and theoretical insights into excited-state dynamics
The development of heavy-atom-free triplet materials has emerged as a major research focus due to their potential for diverse photochemical and photophysical applications. Nitroaromatic compounds repr...
Efficient method for calculation of low-temperature phase boundaries
Understanding phase stability and phase transformations is central to predicting material behavior under varying thermodynamic conditions. One of the earliest and most influential applications of dens...