The Journal of Chemical Physics
Articles in this Issue
An exact approach for describing adsorption and catalysis of interacting species in lattice models
Lattice models provide a useful framework for studying the adsorption and catalysis of interacting species. For such systems, the mean-field and quasi-chemical approximations are widely used. At equil...
Atomistic determination of bending rigidity in the HPV-16 capsid
The assembly of viral capsids emerges from local interactions between protein building blocks that collectively generate highly ordered shells with defined geometry and robust mechanical properties. H...
60th birthday Carlos Vega Festschrift: Reality, dream or simulation?
Intrinsic structure and interfacial tension of the HDL/LDL water interface
The coexistence line between the high-density liquid (HDL) and the low-density liquid (LDL) phases of water lies in the supercooled, high pressure region of the phase diagram where water is metastable...
Förster resonance energy transfer, including transient coherent effects
We formulate the weak intramolecular coupling Förster resonance energy transfer theory in a form suitable for calculating the ultrafast non-linear response of molecular systems. This is done through a...
Role of electron correlation on the adenine dimer interaction for non-equilibrium geometries: A benchmark quantum Monte Carlo study
The accurate description of non-covalent interactions is critical for understanding the structure, dynamics, and eventual function of biomolecules. The adenine dimer serves as a benchmark system for c...
Enhanced oxygen evolution reaction via the tunability of spin and electronic states in a flexible van der Waals membranous catalyst
Perovskite transition metal oxide membranes with exact chemical composition and ordered lattice structures facilitate atomic-level catalytic mechanisms in diverse electrochemical processes, thus aidin...
Evolution of the energy landscape for <i>n</i> -alkanes: <i>n</i> -C14H30 to <i>n</i> -C20H42
Unbranched n-alkanes provide useful models for investigating how conformational complexity evolves with chain length. In this work, we examine the energy landscapes of n-C14H30 to n-C20H42 with a Δ-co...
Variational adaptive Gaussian decomposition: Scalable quadrature-free time-sliced thawed Gaussian dynamics
Time-slicing has emerged as a strategy for incorporating semiclassical propagation into real-time path integral formulation and recovering full quantum dynamics. A central step is the decomposition of...
NOPT: Quantum chemistry package for multireference perturbation theory calculations and its non-orthogonal extensions
NOPT is an ab initio package for calculations using Non-Orthogonal methods and multireference Perturbation Theory. It can be used both as a ready-to-use quantum chemistry program and as an open-source...
Density functional theory predictions of derivative thermodynamic properties of a confined fluid
Fluids in nanopores are of importance for many engineering applications, including energy storage in supercapacitors, hydrocarbon recovery from unconventional sources, or water desalination. Thermodyn...
UV photodissociation rates and cross sections of the NaS molecule including diabatization and spin–orbit coupling
Based on previously reported high-accuracy electronic states of the ΛΣ presentation, we calculate the temperature-dependent photodissociation cross sections and rates of the NaS molecule in the ultrav...
Impact of the nuclear model and electron correlation on the parity-violation effects on the electric field gradient
In this work, the parity violation (PV) effects on the electric field gradient (EFG) at a four-component (4c) Density Functional Theory (DFT) level are presented. Such effects were studied previously...
Modulating intermolecular interactions and vibrational energy transfer in energetic systems with external electric fields
The controllable application and property modulation of energetic materials is a long-standing challenge, as their macroscopic behavior fundamentally depends on structures formed by microscopic interm...
Harmonic-oscillator-referenced ring-polymer molecular dynamics. I. Practical computation of correlation functions
We present a practical formulation of harmonic-oscillator-referenced ring-polymer molecular dynamics (RPMD) for the calculation of linear and nonlinear real-time correlation functions under quantum st...
Orbital angular momentum textures and currents in a discrete helix: Equilibrium and linear response
Recently, nonequilibrium orbital angular momentum in low-dimensional systems has attracted renewed attention. Here, we introduce a minimal three-orbital tight-binding model for a single helical chain...
Revisiting the electronic structure of PtO: Cryogenic photoelectron spectroscopy and relativistic insights
We investigate the electronic structure of PtO via cryogenic anion photoelectron spectroscopy combined with relativistic multireference calculations, clarifying long-standing ambiguities in the assign...
Bioelectrical regionalization of multicellular aggregates by microRNAs
We theoretically explore how microRNAs (miRNAs) can modulate the expression of ion channel proteins and the resulting cell membrane potentials in multicellular aggregates. To this end, we simulate the...
Singlet fission spin dynamics from molecular structure: A modular computational pipeline
Singlet fission (SF), which has applications in areas ranging from solar energy to quantum information, relies critically on transitions within a multi-spin manifold. These transitions are driven by f...
The rocky path of DFT into chemistry—Discussions at a symposium and reflections on a circular journey in honor of Axel Becke 1953–2025
We summarize a recent symposium on density functional theory for electronic structure in chemical applications and honor a key contributor, Axel Becke. The theory of electronic structure is entirely q...
Δ-learning for transferable machine learning interatomic potentials
Machine-learning interatomic potentials (MLIPs) trained by directly learning the total interatomic interaction energies can suffer from limited transferability, unphysical behavior beyond a finite cut...
Harmonic-oscillator-referenced ring-polymer molecular dynamics. II. Theoretical foundations of reference-modified dynamics and Gaussian reconstruction
The Paper I [H. Wang, J. Chem. Phys. 165, ■ (2026)] introduced harmonic-oscillator-referenced ring-polymer molecular dynamics (HO-RPMD) as a practical framework for approximately computing linear and...
Publisher’s Note: “Reentrant phase transition in pH-responsive microgel suspensions” [J. Chem. Phys. 165, 024903 (2026)]
Living helices in fluctuating polymer chains: Cooperative nucleation and dynamics
Helical segments in polymer chains are often transient, finite, and dynamically evolving, yet their origin and stability remain incompletely understood. Here, we develop a minimal coarse-grained stati...