The Journal of Chemical Physics
Articles in this Issue
Analysis and sampling of molecular simulations with adversarial autoencoders
The design of good collective variables for analysis and the enhancement of sampling of molecular simulations is not a trivial task. It often relies on the knowledge of the system and the experience o...
Atomic origins of electrochemical stability in acetate-based dual-cation water-in-salt electrolytes
A recent study reported a super-concentrated lithium–potassium acetate-based water-in-bisalt (WiBS) electrolyte. Notably, this system exhibits a high electrochemical stability window of ∼3 V despite t...
Empirical no-go principles for rigid three-point water models: A physically guided manifold of optimality
Rigid three-point water models are widely used in molecular simulations, yet they cannot simultaneously reproduce thermodynamic, dielectric, and dynamical properties. We show that these failures do no...
Polyelectrolyte complexation with biofunctionalized multivalent ions: Coarse-grained model and isothermal titration calorimetry experiment
Mixing polyelectrolytes and (oppositely charged) multivalent ions is a well-known technique used to produce nanoparticles (or nanogels) for various biomedical/biotechnological applications, such as dr...
How well do classical and multiscale QM/MM molecular dynamics simulations capture stereoelectronic effects? A comparative study on atropisomerism
Subtle stereoelectronic effects can play an important role in drug discovery and other application areas, with atropisomerism gaining increasing interest recently. This raises the question of which le...
Detection of hexagonal fluid crystalline phase in polymer suspensions as suggested by de Gennes via anomalous small-angle x-ray scattering II. Continuation-melting of the liquid crystalline phase as observed in semi-dilute solutions of polyacrylate macroions with concentrations of 55 and 110 mM surrounded by thallium counterions
Element specific scattering techniques known as anomalous small-angle x-ray scattering have been employed in the analysis of the thallium counterion distribution in aqueous polyacrylate solutions of c...
Linear tuning of exciton binding energy in colloidal quantum dot solid-state film
Colloidal quantum dot (QD) solid-state films are fundamental building blocks for modern optoelectronic devices. In these films, the complex dielectric environment formed by surrounding QDs and organic...
Third and fourth density and acoustic virial coefficients of neon from first-principles calculations
The third and fourth density and acoustic virial coefficients of neon were determined at temperatures between 10 and 5000 K from first principles employing the path-integral Monte Carlo (PIMC) approac...
Anion photoelectron spectroscopy of the hydrogen iodide anion, HI−
Among the hydrohalic acids, only hydrogen iodide (HI) forms its parent anion. HI− was identified mass spectrometrically, having been seen in three different anion-forming environments. In this work, H...
Predicting random close packing of binary hard-disk mixtures via third-virial-based parameters
We propose a simple and accurate approach to estimate the random close packing (RCP) fraction of binary hard-disk mixtures. By introducing a parameter based on the mixture’s reduced third virial coeff...
An investigation into low-lying electronic states of CH3S2 via threshold photoelectron imaging
Threshold photoelectron imaging of CH3S2− was performed, providing the electronic spectroscopy information of the CH3S2 radical. This allows for the accurate determination of the electron affinity of...
Charge transfer dynamics of the Ar+(2P3/2) + N2 reaction at very low collision energies
The charge transfer reaction Ar+ + N2 → Ar + N2+ has been studied for collision energies of 40, 90, and 170 meV with product energy and angle-differential crossed-beam velocity map imaging. Resonant m...
Thermoresponsivity and cononsolvency of a minimal polymer model in mixed solvents
We present computer simulations of a minimal polymer model in water–methanol mixed solvents that captures key features of the cononsolvency behavior of amphiphilic polymers in alcohol–water mixtures....
Response of a ODT monolayer to rapid heating studied by vibrational sum frequency spectroscopy
A self-assembled monolayer of octadecanethiol adsorbed on a thin film of Au was flash-heated by illuminating the structure, further consisting of a glass substrate and a Ti contact layer, with a 19 ps...
A length-gauge origin-invariant approach to vibrational circular dichroism spectra without gauge-including atomic orbitals
We have extended the origin-invariant length gauge [LG(OI)] approach—originally developed by Caricato and co-workers for optical rotation (OR) and electronic circular dichroism (ECD)—to vibrational ci...
Diffusion in rugged energy landscapes in the presence of spatial correlations: A surprising route to Zwanzig’s mean-field prediction
Diffusion in rugged free-energy landscapes is central to diverse problems in chemical physics, biomolecular dynamics, polymer transport, and numerous disordered systems. Zwanzig’s well-known classic m...
Determining fluid–crystal phase boundaries for a binary hard-sphere mixture using direct-coexistence simulations
Determining fluid–crystal phase boundaries via direct-coexistence methods can be challenging due to the fact that the simulation box can introduce crystal strain. Recently, a direct-coexistence approa...
Unveiling state-specific total-exchange dynamics in high-temperature N2–N2/N2–O2 collisions via QCT and neural-network modeling
State-specific molecular–molecular exchange (total-exchange) reactions are pivotal microscopic processes governing vibrational energy redistribution and dissociation kinetics in high-temperature non-e...
Erratum: “Insights from virtual chemistry: Shear and bulk viscosity of organic liquids via molecular simulations” [J. Chem. Phys. 162, 094502 (2025)]
Fragmentation dynamics of sulfur dioxide dication in intense femtosecond laser fields
We present an experimental study on the fragmentation dynamics of sulfur dioxide (SO2) under femtosecond laser irradiation. Using the fragment ions coincidence momentum imaging technique, two two-body...
Generalized Wertheim TPT1 for patchy hard spheres confined in a one-dimensional channel
The Wertheim first-order thermodynamic perturbation theory (WTPT1) is generalized to obtain exact results for quasi-one-dimensional associating fluids, where the particles are allowed to move freely a...
Hybrid atomistic–parametric decoherence model for molecular spin qubits
Solid-state molecular qubits with open-shell ground states have great potential for addressability, scalability, and tunability, but understanding the fundamental limits of quantum coherence in these...
Phase-field models for particle-stabilized emulsions
Particle-stabilized emulsions are a cornerstone of soft matter science due to their broad applications and fundamental relevance. Computer simulations provide key insights into the formation and behav...
Morphology, local stoichiometry, and photoexcited states in Cu@Cu2O nanostructured systems grown by physical synthesis
Cuprous oxide (Cu2O) is a p-type semiconductor with promising applications as a photocathode material in photoelectrochemical cells for hydrogen production, owing to its visible-range bandgap and suit...