Related papers: Implicit Solvation Using the Superposition Approxi…
Small-angle X-ray scattering (SAXS) experiments are increasingly used to probe RNA structure. A number of \emph{forward models} that relate measured SAXS intensities and structural features, and that are suitable to model either…
Using Monte Carlo simulations, we study the character of the spin-glass (SG) state of a site-diluted dipolar Ising model. We consider systems of dipoles randomly placed on a fraction x of all L^3 sites of a simple cubic lattice that point…
Drift-diffusion plasma fluid models are commonly used to simulate electric discharges. Such models can computationally be very efficient if they are combined with explicit time integration. This paper deals with two issues that often arise…
We propose an anisotropic interfacial continuum solvation (AICS) model to simulate the distinct in-plane and out-of-plane dielectric constants of liquids near solid-liquid interfaces and their spatial variations along the surface normal…
Solvation is a notoriously difficult and nagging problem for the rigorous theoretical description of chemistry in the liquid phase. Successes and failures of various approaches ranging from implicit solvation modeling through dielectric…
Isotropic pairwise interactions that promote the self assembly of complex particle morphologies have been discovered by inverse design strategies derived from the molecular coarse-graining literature. While such approaches provide an avenue…
The propensity for ion-pairing can often dictate the thermodynamic and kinetic properties of electrolyte solutions. Fast and accurate estimates of ion-pairing can thus be extremely valuable for supplementing design and screening efforts for…
The deep learning (DL)-based methods of low-level tasks have many advantages over the traditional camera in terms of hardware prospects, error accumulation and imaging effects. Recently, the application of deep learning to replace the image…
Many coarse-grained models have been developed for equilibrium studies of lipid bilayer membranes. To achieve in simulations access to length-scales and time-scales difficult to attain in fully atomistic molecular dynamics, these…
The Position Based Fluids (PBF) method is a state-of-the-art approach for fluid simulations in the context of real-time applications like games. It uses an iterative solver concept that tries to maintain a constant fluid density…
Elastin-like polypeptides (ELPs) undergo a sharp solubility transition from low temperature solvated phases to coacervates at elevated temperatures, driven by the increased strength of hydrophobic interactions at higher temperatures. The…
Dermatological diseases are among the most common disorders worldwide. This paper presents the first study of the interpretability and imbalanced semi-supervised learning of the multiclass intelligent skin diagnosis framework (ISDL) using…
Plasmon and polariton modes are derived for an ideal semi-infinite (half-space) plasma and an ideal plasma slab by using a general, unifying procedure, based on equations of motion, Maxwell's equations and suitable boundary conditions.…
The so-called thermodynamic anomalies of water form an integral part of the peculiar behaviour of this both important and ubiquitous molecule. In this paper our aim is to establish whether the recently proposed TIP4P/2005 model is capable…
The purpose of this work is the development of a self-consistent multi-physics modeling framework for ICP discharges. Unlike a monolithic approach, the hydrodynamics and electromagnetic field are handled by separate solvers, all developed…
Generalized linear mixed models are useful in studying hierarchical data with possibly non-Gaussian responses. However, the intractability of likelihood functions poses challenges for estimation. We develop a new method suitable for this…
The absorption spectrum of the MnO$_{4}$$^{-}$ ion has been a test-bed for quantum-chemical methods over the last decades. Its correct description requires highly-correlated multiconfigurational methods, which are incompatible with the…
We present a high-order implicit large eddy simulation (ILES) approach for simulating flows at the nearly incompressible regime. Our methodology based on utilization of a nodal discontinuous Galerkin (DG) discretization of the Boltzmann…
The interactions of ionic liquids (ILs) with organic solutes are of interest to many applications involving the use of ILs as task-specific solvents, such as in sensing devices or catalysis. However, currently little is known about these…
We generalize the interpolative separable density fitting (ISDF) method, used for compressing the four-index electron repulsion integral (ERI) tensor, to incorporate adaptive real space grids for potentially highly localized single-particle…