The Journal of Chemical Physics
Articles in this Issue
Extended molecular eigenmodes treatment of dipole–dipole NMR relaxation in real fluids
Traditional models of NMR relaxation fail to account for the complex, multi-exponential behavior of the autocorrelation function in realistic systems characterized by soft-interactions and molecules t...
Effect of graphitic carbon nitride anisotropy on water transport performance: Insights from molecular dynamics simulations
The transport efficiency of water molecules on two-dimensional (2D) nanomaterial surfaces is intrinsically linked to the structural configuration of their migration pathways. Identifying the optimal t...
Stabilization mechanisms in the Li3+ cluster: A quantum Monte Carlo study of electron delocalization and correlation
We investigate the role of electron delocalization and many-body correlation effects in the energetic stabilization of the Li3+ cluster. Using density functional theory and fixed-node diffusion Monte...
A fluctuating hydrodynamics model for nanoscale surfactant-laden interfaces
A multispecies diffuse interface model is formulated in a fluctuating hydrodynamics framework for the purpose of simulating surfactant interfaces at the nanoscale. The model generalizes previous work...
Machine-learning-enhanced density functional theory calculations
Machine learning has been widely applied to improve accuracy in computational chemistry. Here, we present a simple yet efficient machine-learning post-correction model that can calibrate the total ene...
Probing autoionization decay lifetimes of the 4 <i>d</i> −16 <i>ℓ</i> core-excited states in xenon using attosecond noncollinear four-wave-mixing spectroscopy
The decay of core-excited states is a sensitive probe of autoionization dynamics and correlation effects in many-electron systems, occurring on ultrafast timescales. Xenon, with its dense manifold of...
Fast, modular, and differentiable framework for machine learning-enhanced molecular simulations
We present an end-to-end differentiable molecular simulation framework (DIMOS) for molecular dynamics and Monte Carlo simulations. DIMOS easily integrates machine-learning-based interatomic potentials...
Simulating the Brownian motion of non-spherical particles via the smoothed profile method coupled with fluctuating hydrodynamics
Brownian motion plays a crucial role in determining the structural stability and transport properties of colloidal dispersions. Accurately capturing these dynamics requires consistent treatment of bot...
Realization of heptagonal pyramidal octacoordination in highly robust [OB–M©B7O7]− (M = Co, Rh, Ir) complexes via boron–oxygen synergy
Non-spherical heptagonal pyramidal octacoordination has remained elusive due to extreme repulsion among equatorial ligands. Herein, we computationally demonstrate this unprecedented configuration in m...
High-pressure-assisted discovery of porous carbon frameworks from NaC6 for high-performance sodium-ion battery anodes
Designing high-performance anode materials with rapid Na-ion transport, high capacity, and structural stability remains a major challenge for sodium-ion batteries (SIBs). In this study, we introduce a...
Prediction of the three-phase coexistence line of the ethane hydrate from molecular simulation
We investigate the three-phase coexistence line of ethane (C2H6) hydrate through molecular dynamics simulations using the direct coexistence approach. In this framework, C2H6 sI hydrate, aqueous, and...
Rigorous quantum calculations for atom–molecule chemical reactions in electric fields: From single to multiple partial wave regimes
We present an efficient method for rigorous quantum calculations of cross sections for atom–molecule reactive scattering in the presence of a DC electric field. The wavefunction of the reaction comple...
Competing supramolecular structures: Dielectric and rheological spectroscopy on glycerol/propanol mixtures
Significant progress has been made in recent years in understanding the dynamics of pure hydrogen-bonded systems by analyzing the spectral shape of various susceptibilities [Böhmer et al., Phys. Rep....