The Journal of Chemical Physics
Articles in this Issue
Collision integrals within the Chapman–Enskog theory for a generalized Lennard-Jones potential
We report the values of the collision integrals, needed for the calculation of the macroscopic transport properties such as viscosity (η) and diffusion coefficient (D) of gases within the Chapman–Ensk...
H2O trimer: Rigorous 12D quantum calculations of intermolecular vibrational states, tunneling splittings, and low-frequency spectrum
The water trimer, as the smallest water cluster in which the three-body interactions can manifest, is arguably the most important hydrogen-bonded trimer. Accurate, fully coupled quantum treatment of i...
Enhanced sampling of robust molecular datasets with uncertainty-based collective variables
Generating a dataset that is representative of the accessible configuration space of a molecular system is crucial for the robustness of machine-learned interatomic potentials. However, the complexity...
Computationally efficient machine-learned model for GST phase change materials via direct and indirect learning
Phase change materials such as Ge2Sb2Te5 (GST) are ideal candidates for next-generation, non-volatile, solid-state memory due to the ability to retain binary data in the amorphous and crystal phases a...
Multiconfigurational short-range on-top pair-density functional theory
We present the theory and implementation of a fully variational wave function–density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this mode...
Tailoring selenization dynamics: How heating rate manipulates nucleation and growth boosts efficiency in kesterite solar cells
Kesterite Cu2ZnSn(S,Se)4 (CZTSSe) has emerged as a promising photovoltaic material due to its low cost and high stability. The CZTSSe film for high-performance solar cells can be obtained by annealing...
Universality in diffusion-controlled nucleation and growth
Nucleation and growth are studied in a system that undergoes diffusion-controlled condensation under gradual changes in parameters, such as cooling. It is demonstrated that when the Gibbs–Thompson eff...
Corresponding-states framework for classical and quantum fluids—Beyond Feynman–Hibbs
Effective potential methods, obtained by applying a quantum correction to a classical pair potential, are widely used for describing the thermophysical properties of fluids with mild nuclear quantum e...
Cavity correlations and the onset of charge ordering at charged interfaces: A modified Poisson–Fermi approach
Charge layering in the close vicinity of charged interfaces is a well-known effect, extensively reported in both experiments and simulations of Room Temperature Ionic Liquids (RTILs) and concentrated...
Polarization resolved second harmonic scattering of neat water in the right angle and forward scattering geometries
Liquid water still remains an ubiquitous liquid whose molecular organization requires careful investigation. In this work, we present a study of the second harmonic scattering (SHS) intensity for two...
2D Raman-THz spectroscopy of imidazolium-based ionic liquids
An investigation of the low-frequency (i.e., less than 5 THz), inter-molecular dynamics of three imidazolium-based ionic liquids—1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([C4mim][...
Nanoscale water behavior and its impact on adsorption: A case study with CNTs and diclofenac
Water is a fundamental component of life, playing a critical role in regulating metabolic processes and facilitating the dissolution and transport of essential molecules. However, emerging contaminant...
Enhancing the accuracy of XPS calculations: Exploring hybrid basis set schemes for CVS-EOMIP-CCSD calculations
Reliable computational methodologies and basis sets for modeling x-ray spectra are essential for extracting and interpreting electronic and structural information from experimental x-ray spectra. In p...