The Journal of Chemical Physics
Articles in this Issue
On entropy driven spin crossover in pristine and fluorinated Fe(phenanthroline)2(NCS)2: Insight from DFT
An ab initio total energy calculation of the Fe(phenanthroline)2(NCS)2 (Fephen) molecule adsorbed on a copper surface revealed that substituting hydrogen with fluorine in the spin-crossover Fephen mol...
From soup to structure: Simulating hydrated semi-crystalline proton exchange membranes
A methodology is presented for the simulation of complex high molecular weight polymers, with a primary focus on reproducing the structure of Nafion® proton exchange membranes. Enhanced computational...
The liquidus curve of aqueous methanol mixtures. The high-alcohol concentration region at standard pressure
This work extends our previous simulation study on the water/methanol liquidus curve at low methanol concentrations [M. Martínez-Jiménez and A. L. Benavides, J. Chem. Phys. 157, 104502 (2022)]. We now...
Erratum: “A generalized method for refining and selecting random crystal structures using graph theory” [J. Chem. Phys. 163, 094106 (2025)]
Water induced redistribution of polarons in rutile TiO2(011)-(2 × 1)
The interaction between water and TiO2 is a widely discussed topic due to its direct relevance to green hydrogen production. In addition to the impact of TiO2 substrate structure on the adsorption of...
Complex-energy second-order approximate coupled-cluster methods for electronic resonances
Electronic resonances are metastable states with finite lifetimes, encountered in processes such as photodetachment, electron transmission spectroscopy, and Auger decay. Resonances appear in Hermitian...
A new reaction coordinate to study the translocation pathway of cell-penetrating peptides across lipid bilayers: The cases of transportan-10 and penetratin
Translocation pathway of cell-penetrating peptides remains elusive, as it is hard to observe by experimental and theoretical studies, which limits their effective use. Furthermore, lipid dynamics infl...
State-to-state dynamics of P(2D) + H2(X1Σg+) reactions based on the new neural network potential energy surface
To investigate the state-to-state dynamics of the P(D2) + H2(XΣg+1)(v = 0, j = 0) reaction, we reconstructed the PH2(X2B1) potential energy surface (PES) using the permutation invariant polynomial neu...
Tutorial on quantifying and sampling biomolecular ensembles with ShapeGMM
Here, we present a detailed workflow for clustering and enhanced sampling of biomolecular conformations using the ShapeGMM methodology. This approach fits a probabilistic model of biomolecular conform...
Submersion of sodium clusters in helium nanodroplets and critical assessment of He–He pseudopotentials
The submersion of neutral sodium clusters Nan (n = 10, 20, 30) in HeN (N ≲ 90 000) is investigated by zero-point averaged dynamics (ZPAD) simulations, the quantum nature of helium atoms being taken in...
Diverse carbon units in high-pressure C–K system predicted from first-principles and machine-learning methods
Metal–carbon compounds are significant for their diverse carbon units, which exhibit distinctive electronic and bonding properties, and broad application potential. In this article, we present a detai...
Maximum entropy solution to the Stieltjes moment problem in chemical physics
In the inverse Stieltjes moment problem, one seeks to reconstruct a non-negative distribution from its spectral moments defined on an unbounded interval 〈0,∞. In chemical physics, this problem arises...
Role of optical phonon in fluoride-ion conductivity of LaF3
Fluoride-ion (F−) conductors have attracted much attention as solid electrolytes for all-solid-state fluoride-ion batteries with high energy densities surpassing those of conventional lithium-ion batt...
Velocity measurement in porous media using steady-state free precession—Analytical solution to the Bloch–Torrey equation with flow
In this study, fluid velocity is measured in a porous medium using a magnetic resonance steady state free precession (SSFP) technique. As shown theoretically and experimentally in this study, the SSFP...
Conformational change and diffusion dynamics of passive and active filaments in network environments
Structure and dynamics of filamentous molecules in cross-linked network environments are crucial for diverse biological processes. We perform a systematic study for the conformational change and diffu...
Notably different interfacial behaviors of two molecules with similar structures revealed by second harmonic generation (SHG) scattering and reflection
To probe the subtle structural evolution of molecules on interfaces is both important and technically challenging. Second-order nonlinear spectroscopic methods with unique interfacial selectivity, inc...
Local atomic structural descriptor and crystal field determined Ru1− <i>x</i> Ir <i>x</i> O2 as oxygen evolution catalyst unifying stability and activity
Ru/Ir oxides represent the promising catalysts of oxygen evolution reaction (OER) with better stability than Ru oxides and lower overpotentials than Ir oxides. To elucidate the activity and stability...
Carboxylic acid induced restructuring of the Fe3O4(001) surface
The redox properties of Fe3O4 surfaces are central to many catalytic processes and enable dynamic, reduction-induced morphological restructuring during reactions. Here, we investigate the structural c...
Internal protein motion in a rough model potential
Proteins are understood to exhibit complex internal motions on multiple time scales in their rugged free energy landscapes and often show subdiffusive behavior that significantly influences their bioc...
Titanium phosphate glasses: Beyond tetrahedral network structures
The structure of titanium phosphate glasses (TiO2)x(P2O5)1−x with 0.70 ≤ x ≤ 0.75 was investigated by combining neutron and high-energy x-ray diffraction with solid-state 31P nuclear magnetic resonanc...
Jahn–Teller-driven electric field response in excited octupolar molecules
We present a comprehensive theoretical model to describe the response of an excited octupolar molecule to a static external electric field, explicitly accounting for the critical role of vibronic inte...
Unveiling the CO2 hydrate phase diagram from computer simulation: Locating the hydrate–liquid–vapor coexistence and its upper quadruple point
Carbon dioxide (CO2) hydrates hold promising applications in capturing and separating CO2 for climate change mitigation. Understanding their behavior at the molecular level is, therefore, essential, a...