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The nuclear level densities and level-density parameters in fissioning nuclei at their saddle points of fission barriers - $a_{f}$, as well as those for neutron - $a_{n}$, proton - $a_{p}$ , and $\alpha$-particle - $a_{\alpha}$ emission…
Recent advances in machine learning and their applications have lead to the development of diverse structure-property relationship models for crucial chemical properties, and the solvation free energy is one of them. Here, we introduce a…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
The electrostatic continuum solvent model developed by Fattebert and Gygi is combined with a first-principles formulation of the cavitation energy based on a natural quantum-mechanical definition for the surface of a solute. Despite its…
We develop a cavity-based method which allows to extract thermodynamic properties from position information in hard-sphere/disk systems. So far, there are 'available-volume' and 'free-volume' methods. We add a third one, which we call…
Data scarcity, bias, and experimental noise are all frequently encountered problems in the application of deep learning to chemical and material science disciplines. Transfer learning has proven effective in compensating for the lack in…
An isothermal porous-electrode model of a discharging lead-acid battery is presented, which includes an extension of concentrated-solution theory that accounts for excluded-volume effects, local pressure variation, and a detailed…
In this paper we advance a stiff solution dynamics [SSD] model to study the regulation of local chemistry near a corroding metal by reaction and diffusion processes in the electrolyte. Using this model we compute the detailed space-time…
We introduce a new realistic expanding source model for invariant one-particle multiplicity distributions and two-particle correlations in nearly central relativistic heavy-ion collisions that contains nine adjustable parameters, which are…
Solvent can occupy up to ~70% of macromolecular crystals and hence having models that predict solvent distributions in periodic systems could improve in the interpretation of crystallographic data. Yet there are few implicit solvent models…
The physical foundations of the dissipation of energy and the associated heating in weakly collisional plasmas are poorly understood. Here, we compare and contrast several measures that have been used to characterize energy dissipation and…
We use the results of ultra-precise cold-atom-recoil experiments to constrain the form of the energy-momentum dispersion relation, a structure that is expected to be modified in several quantum-gravity approaches. Our strategy of analysis…
An important and yet difficult problem in fitting multivariate mixture models is determining the mixture complexity. We develop theory and a unified framework for finding the nonparametric maximum likelihood estimator of a multivariate…
The response of polar solvents to ions and polar molecules dictates many fundamental molecular processes. To understand such electrostatically-driven solvation processes, one ideally would probe the dielectric response of a solvent to an…
This work presents a unified viscoelastic-viscoplastic continuum framework for modeling rate-dependent granular flows across regimes. The formulation incorporates two distinct rate-dependent mechanisms, namely micro-inertia and viscoelastic…
We present a continuum theory of electrolytes composed of a waterlike solvent and univalent ions. First, we start with a density functional $\cal F$ for the coarse-grained solvent, cation, and anion densities, including the Debye-H\"uckel…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation…
We present an extension of our recently introduced molecular density functional theory of water [G. Jeanmairet et al., J. Phys. Chem. Lett. 4, 619, 2013] to the solvation of hydrophobic solutes of various sizes, going from angstroms to…
We use a new configuration-based version of linear response theory to efficiently solve self-consistent mean field equations relating an effective single particle potential to the induced density. The versatility and accuracy of the method…