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Realization of spin crossover (SCO) based applications requires studying of spin state switching characteristics of SCO complex molecules at nanostructured environments especially on-surface. Except for a very few cases, the SCO of a…
Background: The generation of potential energy surfaces is a critical step in theoretical models aiming to understand and predict nuclear fission. Discontinuities frequently arise in these surfaces in unconstrained collective coordinates,…
The Poisson-Boltzmann equation is a widely used model to study the electrostatics in molecular solvation. Its numerical solution using a boundary integral formulation requires a mesh on the molecular surface only, yielding accurate…
The electromagnetic behavior of plasmonic structures can be predicted after discretizing and solving a linear system of equations, derived from a continuous surface integral equation (SIE) and the appropriate boundary conditions, using a…
The AGBNP2 implicit solvent model, an evolution of the Analytical Generalized Born plus Non-Polar (AGBNP) model we have previously reported, is presented with the aim of modeling hydration effects beyond those described by conventional…
The discovery of complex concentrated alloys has unveiled materials with diverse atomic environments, prompting the exploration of solute segregation beyond dilute alloys. Data-driven methods offer promising for modeling segregation in such…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
The typical goal of surface remeshing consists in finding a mesh that is (1) geometrically faithful to the original geometry, (2) as coarse as possible to obtain a low-complexity representation and (3) free of bad elements that would hamper…
This paper presents novel methodologies for the numerical simulation of scattering of elastic waves by both closed and open surfaces in three-dimensional space. The proposed approach utilizes new integral formulations as well as an…
We propose novel smooth approximations to the classical rounding function, suitable for differentiable optimization and machine learning applications. Our constructions are based on two approaches: (1) localized sigmoid window functions…
Automatic segmentation of an image to identify all meaningful parts is one of the most challenging as well as useful tasks in a number of application areas. This is widely studied. Selective segmentation, less studied, aims to use limited…
The scaling behavior of fully flexible elastic tethered surfaces has been debated for decades. Some theories predict that self-avoiding surfaces would crumple in the absence of bending rigidity, while most simulations suggested that they…
Solvent-based techniques usually involve preparing dilute blends of electron-donor and electron-acceptor materials dissolved in a volatile solvent. After some form of coating onto a substrate, the solvent evaporates. An initially…
Consider a system of N identical hard spherical particles moving in a d-dimensional box and undergoing elastic, possibly multi-particle, collisions. We develop a new algorithm that recovers the pre-collision state from the post-collision…
Surface quality inspection of optical components is critical in optical and electronic industries. Structured-Light Modulation Analysis Technique (SMAT) is a novel method recently proposed for the contaminant and defect detection of…
We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…
Many solid mechanics problems on complex geometries are conventionally solved using discrete boundary methods. However, such an approach can be cumbersome for problems involving evolving domain boundaries due to the need to track boundaries…
Fast surface integral equation (SIE) solvers seem to be ideal approaches for simulating 3-D nanophotonic devices, as these devices generate fields both in an interior channel and in the infinite exterior domain. However, many devices of…
The potential energy surface (PES) of molecules with respect to their nuclear positions is a primary tool in understanding chemical reactions from first principles. However, obtaining this information is complicated by the fact that…
We present an elementary introduction to the construction of integrable models on hyper-elliptic surfaces for non specialists; also, we present some of the details of the paper `solv-int/9504002' for the more interested readers. (Based on a…