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Due to extreme chemical, thermal, and radiation environments, existing molten salt property databases lack the necessary experimental thermal properties of reactor-relevant salt compositions. Meanwhile, simulating these properties directly…
Recent measurements of microsphere interactions in diverse media suggest that the standard dielectric-continuum models of solution-phase interactions are fundamentally incomplete. Experiments indicate that the interactions of charged…
TThe stability of Ngn@B12N12 and Ngn@B16N16 systems is assessed through a density functional study and ab initio simulation. Although they are found to be thermodynamically unstable with respect to the dissociation of individual Ng atoms…
Materials data, especially those related to high-temperature properties, pose significant challenges for machine learning models due to extreme skewness, wide feature ranges, modality, and complex relationships. While traditional models…
The intermolecular interactions in the title compound are investigated using self-consistent charge density functional based tight binding molecular dynamics. Emphasis is put on the analysis of correlated motions of ion pairs using ideas of…
For a long time, performing converged path integral simulations at ultra-low, but finite temperatures of a few Kelvin has been a nearly impossible task. However, recent developments in advanced colored noise thermostatting schemes for path…
Homogeneous electron and nuclear gases are transformed to a localized trial density in absolute coordinates of the multi-component hamiltonian to determine the stability of forming bound states. Regions of stability were found both at the…
The interplay of nematic order and phase separation in solutions of semiflexible polymers in solvents of variable quality is investigated by density functional theory (DFT) and molecular dynamics (MD) simulations. We studied coarse-grained…
Strong light-matter interactions in both the single-emitter and collective strong coupling regimes attract significant attention due to emerging quantum and nonlinear optics applications, as well as opportunities for modifying…
Droplets of a pure fluid, such as water, in an open container surrounded by gas, are thermodynamically unstable and evaporate quickly. In a recent paper [Archer et al. J. Chem. Phys. {\bf 159}, 194403 (2023)] we employed lattice density…
In this paper, we present a physically informed neural network representation of the effective interactions associated with coupled-cluster downfolding models to describe chemical systems and processes. The neural network representation not…
Tri-n-butyl phosphate (TBP) is a solvent that is commonly used in a variety of industries, including the nuclear and chemical industries, for its ability to dissolve and purify various inorganic acids and metals. It is often used in…
We examine the performance of a recently developed nonlocal density functional in predicting a model noncovalent interaction, the weak bond between an aromatic $\pi$ system and an aliphatic C-H group. The new functional is a significant…
The electrostatic interaction between two non-identical, moderately charged colloids situated in close proximity of each other at a fluid interface is studied. By resorting to a well-justified model system, this problem is analytically…
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…
We present a hybrid scheme based on classical density functional theory and machine learning for determining the equilibrium structure and thermodynamics of inhomogeneous fluids. The exact functional map from the density profile to the…
We introduce an interatomic potential for hexagonal boron nitride (hBN) based on the Gaussian approximation potential (GAP) machine learning methodology. The potential is based on a training set of configurations collected from density…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
Carbon nanostructures are promising materials to improve the performance of current gas separation membrane technologies. From the molecular modeling perspective, an accurate description of the interfacial interactions is mandatory to…
The packing behavior of powders is significantly influenced by various types of inter-particle attractive forces, including adhesion and non-bonded van der Waals forces [1, 2, 3, 4, 5, 6]. Alongside particle size and shape distributions,…