The Journal of Chemical Physics
Articles in this Issue
Stockmayer fluid with a shifted dipole. II. Interfacial behavior
We investigate the properties of the liquid–vapor interface in the shifted-dipole Stockmayer fluid using molecular dynamics simulations in the canonical ensemble. We study the role of dipole moment st...
Stockmayer fluid with a shifted dipole. I. Bulk behavior
Shifting the point dipole from the center of a Stockmayer particle is a simple geometric modification, whose implications on liquid structure, dielectric response, and phase behavior remain incomplete...
Constrained nuclear–electronic orbital second-order Møller–Plesset perturbation theory
A multicomponent second-order Møller–Plesset perturbation theory (MP2) method is derived and implemented within the constrained nuclear–electronic orbital (CNEO) framework from a multicomponent genera...
Impossibility of refrigeration and engine operation in minimal qubit repeated-interaction models
We investigate the operation of a qubit as a quantum thermal device within the repeated interaction framework, allowing for strong system–bath coupling and finite interaction times. We analyze two min...
From mesoscopic to macroscopic models of reactive Brownian nanoparticles
We develop a quantitative connection between mesoscopic simulations and macroscopic kinetic descriptions for reactive nanoparticle solutions. In concentrated solutions, effective forces, such as elect...
Markovian embeddings of non-Markovian open system dynamics
Embedding non-Markovian open quantum dynamics into an enlarged Markovian space offers a powerful route to nonperturbative simulations, where the dynamics of the extended space state can be governed by...
Orientation-dependent protein binding at nanoparticle interfaces
Accurate quantification of protein–nanoparticle interactions is essential for applications in nanobiotechnology, nanomedicine, and drug delivery. Motivated by recent computational and experimental wor...
Theoretical study of electron–CS2 scattering: Elastic and electronic excitation processes
In this work, we present a theoretical study of electron scattering from the CS2 molecule. We report elastic cross sections and electronically inelastic cross sections for transitions from the ground...
Exploring the depth profile of low-pressure plasma-treated PDMS by VUV spectroscopic ellipsometry
Low-pressure plasma techniques are versatile tools for surface engineering of polymeric materials. A wide range of physical and chemical effects can be achieved in the near-surface region while volume...
Deriving reliable nucleation rates from metadynamics simulations: Application to Yukawa fluids
In order to solidify the usefulness of metadynamics in studying nucleation of crystals from supercooled liquids, we provide a specific procedure to calculate nucleation free energy barriers. After a p...
Low-energy DNA bubble dynamics via the quantum Coulomb potential
We developed a low-energy model that can be used at any time to describe the dynamics of deoxyribonucleic acid bubbles at temperatures below the melting point. The Schrödinger equation associated with...
Computational study of bacterial chromosome organization by H-NS-mediated cross-linking and molecular crowding
Chromosomes are organized by nucleoid-associated proteins within a densely packed cellular environment crowded with freely diffusing macromolecules, often referred to as crowders. Using a coarse-grain...
Response to “Comment on ‘Effective spin Hamiltonians for the quantum-rotor tunneling problem in pulse EPR'” [J. Chem. Phys. 164, 187101 (2025)]
Diffusive flux into a stochastically gated tube
Diffusion-influenced reactions in the presence of gates that randomly open and close have been studied for decades in a variety of biophysical and biochemical scenarios. The diffusive flux from a larg...
Cavity quantum electrodynamics ring coupled cluster and the random phase approximation
It is well known that the ground-state correlation energy from the particle-hole channel of the random phase approximation (RPA) is formally equivalent to that from a simplified coupled cluster double...
Strong noise suppression in non-Markovian transport through a vibrating molecular junction
A deep understanding of the charge transport processes in molecular junctions is the central issue in the developing field of nanoscale molecular devices. Here, we present a non-Markovian full countin...
Theoretical insights on photoprotective mechanisms and relaxation dynamics of the sinapate family: Sinapic acid
Sinapic acid, a key natural chromophore in plant ultraviolet (UV)-protective systems, functions as an effective plant-derived sunscreen. In this work, we deliver a detailed account of its photophysica...
Application of a deep potential model for the structural evolution and phase stability of thorium
Thorium (Th) is an important actinide element for advanced nuclear energy systems, but it undergoes complex phase transitions during heating. Currently, there is no unified force field that adequately...
Extended overlap distribution method for computation of difference spectroscopy
Difference spectroscopy between two similar related spectra is routinely applied to highlight features associated with the difference, although computation of such a small difference spectrum by subtr...
Solvent effects on triplet yields in BODIPY-based photosensitizers
We employ molecular dynamics simulations and quantum rate theories to elucidate the complex condensed-phase dynamics underpinning triplet-state formation in organic photosensitizers. Using models info...
Structure and dynamics of confined water in naphthalene-diimide based molecular crystals
Under confinement, water changes its structure and dynamics, displaying new properties with respect to the bulk. We studied water confined in naphthalene diimide (NDI)-based molecular crystals via cla...
Electromagnetic coupling between subradiant plasmons and dye molecular excitons analyzed by spectral changes in ultrafast surface-enhanced fluorescence
Electromagnetic (EM) coupling between molecular exciton and plasmon has been studied using Rayleigh scattering or extinction spectroscopy. However, evaluating EM coupling involving a subradiant plasmo...
Assessing generative modeling approaches for free energy estimates in condensed matter
The accurate estimation of free energy differences between two states is a long-standing challenge in molecular simulations. Traditional approaches generally rely on sampling multiple intermediate sta...
Topological identification of multi-cage water clusters
The most stable configurations of clusters with tetrahedral bond coordination are often polyhedral or have the form of several adjacent polyhedra. This paper proposes a new approach to the topological...
An efficient and exact reformulation of fourth-order algebraic diagrammatic construction schemes
We present an exact reformulation of the fourth-order algebraic diagrammatic construction (ADC) schemes for electronically excited, electron-detached, and electron-attached states: EE-ADC(4) and non-D...