The Journal of Chemical Physics
Articles in this Issue
Nonlinear response relations and fluctuation-response inequalities for nonequilibrium stochastic systems
Predicting how systems respond to external perturbations far from equilibrium remains a fundamental challenge across physics, chemistry, and biology. We present a unified response framework for stocha...
Comment on “Effective spin Hamiltonians for the quantum-rotor tunneling problem in pulse EPR” [J. Chem. Phys. 163, 064104 (2025)]
Superelastic heating in Treanor–Gordiets plasmas: A unified analytic closure
In thermally non-equilibrium plasmas, conventional harmonic models can significantly mispredict superelastic electron heating rates. When the vibrational temperature exceeds the gas temperature (Tv &a...
Temperature-dependent capacitance of the electrical double layer
We use atomistic simulations to study the electrical double layer (EDL) at an electrode–electrolyte interface at different temperatures. For a constrained electrode charge, the potential drop over the...
Fluorescence concentration quenching in phthalocyanine solutions: Experimental observation and theoretical insights
Concentration quenching (CQ) of fluorescence (FL) is a phenomenon in which an increase in the molecular concentration of a fluorophore leads to a reduction of its FL quantum yield. Although it has bee...
Differential equilibration in <i>cis</i> - and <i>trans</i> -ceramide monolayers: A molecular dynamics study
Ceramides are N-acyl sphingosine derivatives with important functions in cell signaling and skin impermeability. Virtually all unsaturated sphingosines found in nature contain a 4–5 trans double bond....
Is chemical asymmetry necessary for directed motion in catalytic swimmers?
In the context of directed motion or self-propelled catalytic swimmers, a central open question is whether Janus-type chemical asymmetry is essential for inducing self-propulsion. However, to tackle t...
Uniform process tensor approach for the calculation of multi-time correlation functions of non-Markovian open systems
The process tensor framework to open quantum systems provides the most general description of multi-time correlations in non-Markovian quantum dynamics. A compressed representation of a process tensor...
Machine-learning-accelerated simulations of vibrational activation for controlled photoisomerization in a molecular motor
The precise manipulation of photochemical reactions across broad configurational spaces requires sophisticated design of external control fields. Using the photoisomerization of a molecular motor as a...
Plateau moduli of Kremer–Grest models for commodity polymer melts
We estimate the plateau moduli of end-pinned bead-spring polymer melts with Z = 100 and Z = 200 entanglements per chain from the time-dependent elastic response to a step strain, which we first extrap...
Simulated pH-difference infrared spectra: Application to the PsbS monomer
In strong sunlight, plants prevent photo-oxidation by dissipating excess energy absorbed. PsbS, a membrane protein that responds to light-induced pH changes in the thylakoid lumen, initiates this ener...
Mechanistic origin of the absence of pressure-induced amorphization in NH4F vs ice: The role of an intermediate rotator phase
The absence of pressure-induced amorphization in NH4F stands in stark contrast to the behavior of ice, despite their isostructural characteristics. In this study, we developed a deep potential model f...
Comparative analysis of analytical PES-based and direct dynamics approaches in gas-phase QCT simulations of the <b>F</b> − + SiH3I reaction
We present a comparative analysis of analytical potential energy surface (PES)-based and direct dynamics approaches within quasi-classical trajectory simulations of gas-phase reactions. Using the anal...
Vacancy defects in square–triangle tilings and their implications for quasicrystals formed by square-shoulder particles
Almost all observed square–triangle quasicrystals in soft-matter systems contain a large number of point-like defects, yet the role these defects play in stabilizing the quasicrystal phase remains poo...
Nuclear quantum effects on structure and thermal conductivity of superionic ice
The structural properties and thermal transport of superionic ice are critical to understanding the ice giant planets. However, their nuclear quantum effects (NQEs) remain unknown. Here, we systematic...
Dynamical scaling of coarse-grained ionic liquid under shear flow
Room-temperature ionic liquids exhibit unique physicochemical properties, making them ideal for processing materials under non-equilibrium conditions. Taking shear flow as a representative case, we us...
Main phase transition of hydroperoxidized SOPC bilayers
Lipid hydroperoxidation significantly changes membrane biophysical properties, yet its effect on the main phase transition of unsaturated phospholipids remains unclear. Here, we investigate how hydrop...
Statistical segment length in complex-Langevin field-theoretic simulations
A method is introduced for calculating the average end-to-end length, R0, of polymers in complex-Langevin field-theoretic simulations (CL-FTSs). The statistical segment length, a, is then obtained by...
Phase-sensitive multidimensional NMR with CPMG detection
Nuclear magnetic resonance (NMR) spectra are often complicated by overlapping signals from heterogeneous interactions. Multidimensional NMR is used to separate signals from different interactions and...
Role of anion hydrophobicity: Water interactions in imidazolium ionic liquids
Ionic liquids (ILs) have been widely investigated as tunable solvents for gas capture, yet a molecular-level understanding of how their intrinsic nanostructure responds to small penetrant species rema...
Free-energy landscape and morphological transitions of semiflexible polymers
Semiflexible polymers in poor solvents exhibit a wide variety of collapsed morphologies, including globules, toroids, and rodlike bundles, arising from the competition between attractive interactions...
Noncovalent copper oxide framework on Cu(111) with open honeycomb structure
Understanding the oxidation process of copper is essential for controlling its surface properties and optimizing its performance in catalysis, electronics, and corrosion protection. Despite extensive...
The effect of base-pairing on the shape resonances of nucleobases
In this work, we have studied the effect of base-pairing on the shape resonances of guanine and cytosine nucleobases. Among the seven π* resonances we identified in the guanine–cytosine (GC) anion rad...
A missing oxidation node in chlorine–sulfur chemical networks: Accurate spectroscopic signatures of Cl2S2O isomers
Sulfur–chlorine oxidation chemistry governs key processes in planetary atmospheres and irradiated astrophysical environments, yet the corresponding reaction networks remain molecularly incomplete beca...
Isomer-resolved IR–VUV–MATI spectroscopy of <i>cis</i> -3-penten-1-yne: Adiabatic ionization energy and vibronic structure
The formation of the first carbon rings represents an important step in hydrocarbon growth pathways relevant to Titan’s atmosphere and related low-temperature environments. Among the proposed intermed...