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Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…
The exact universal functional of integer charge leads to an extension to fractional charge asymptotically when it is applied to a system made of asymptotically separated densities. The extended functional is asymptotically local and is…
Flow-based methods have demonstrated promising results in addressing the ill-posed nature of super-resolution (SR) by learning the distribution of high-resolution (HR) images with the normalizing flow. However, these methods can only…
Arterial spin labeling (ASL) allows to quantify the cerebral blood flow (CBF) by magnetic labeling of the arterial blood water. ASL is increasingly used in clinical studies due to its noninvasiveness, repeatability and benefits in…
We analyze the nature of the structural order established in liquid TIP4P water in the framework provided by the multi-particle correlation expansion of the statistical entropy. Different regimes are mapped onto the phase diagram of the…
Here we describe the form of the Asymmetric Superfluid Local Density Approximation (ASLDA), a Density Functional Theory (DFT) used to model the two-component unitary Fermi gas. We give the rational behind the functional, and describe…
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…
The Local Molecular Field Theory (LMF) developed by Weeks and co-workers has proved successful for treating the structure and thermodynamics of a variety of non-uniform liquids. By reformulating LMF in terms of one-body direct correlation…
Physically-motivated and mathematically robust atom-centred representations of molecular structures are key to the success of modern atomistic machine learning (ML) methods. They lie at the foundation of a wide range of methods to predict…
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…
We present a modification to our recently published SAFT-based classical density functional theory for water. We have recently developed and tested a functional for the averaged radial distribution function at contact of the hard-sphere…
Over the recent years, there has been an extensive adoption of Machine Learning (ML) in a plethora of real-world applications, ranging from computer vision to data mining and drug discovery. In this paper, we utilize ML to facilitate…
Accurate localization for mobile nodes has been an important and fundamental problem in underwater acoustic sensor networks (UASNs). The detection information returned from a mobile node is meaningful only if its location is known. In this…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
The nucleonic localization function has been used for a decade to study the formation of alpha-particles in nuclei, by providing a measure of having nucleons of a given spin in a single place. However, differences in interpretation remain,…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
In this article, we study the density function of the numerical solution of the splitting averaged vector field (AVF) scheme for the stochastic Langevin equation. To deal with the non-globally monotone coefficient in the considered…
Partial localization is the phenomenon of self-aggregation of mass into high-density structures that are thin in one direction and extended in the others. We give a detailed study of an energy functional that arises in a simplified model…
Aqueous solubility (AS) is a key physiochemical property that plays a crucial role in drug discovery and material design. We report a novel unified approach to predict and infer chemical compounds with the desired AS based on simple…
Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has enabled efficient quantum-mechanical calculations which…