2018 June - 13 articles
The energy landscape, which organizes microstates by energies, has shed light on many cellular processes governed by dynamic biological macromolecules leveraging their structural dynamics to regulate interactions with molecular partners. In particula...
In this paper, an open-source toolbox that can be used to accurately predict the distribution of the major physical quantities that are transported within a proton exchange membrane (PEM) fuel cell is presented. The toolbox has been developed using t...
Human immunodeficiency virus (HIV) is a retrovirus that causes HIV infection and over time acquired immunodeficiency syndrome (AIDS). It can be spread and transmitted through two fundamental modes, one by virus-to-cell infection, and the other by dir...
Electron density is used to compute Shannon entropy. The deviation from the Hartree–Fock (HF) of this quantity has been observed to be related to correlation energy. Thus, Shannon entropy is here proposed as a valid quantity to assess the quality of...
Far outside the surface of slabs, the exact exchange (EXX) potential falls off as , if z denotes the direction perpendicular to the surface and the slab is localized around . Similarly, the EXX energy density...
The purpose of this study is the development of an automated two-dimensional airfoil shape optimization procedure for small horizontal axis wind turbines (HAWT), with an emphasis on high thrust and aerodynamically stable performance. The procedure co...
Cell migration is an important biological process that has generated increasing interest during the last several years. This process is based on three phases: protrusion at the front end of the cell, de-adhesion at the rear end and contraction of the...
A subgrid-scale model based on coherent structures, called the Coherent Structure Smagorinsky Model (CSM), has been applied to a large eddy simulation to assess its performance in the prediction of wind pressure distributions on buildings. The study...
In the present work, a highly efficient incompressible flow solver with a semi-implicit time advancement on a fully staggered grid using a high-order compact difference scheme is developed firstly in the framework of approximate factorization. The fo...
Topochemical and electronic structure relationships are shown upon going from ANCl to A2N2Se (A = Zr, Ce) through metathesis. The chalcogen Se (divalent) displacing halogen Cl (monovalent) modifies the arrangements of A–N monolayers within ANCl (…Cl|...
In the periodic table, only a few pure metals exhibit lattice or magnetic instabilities associated with Fermi surface nesting, the classical examples being α-U and Cr. Whereas α-U displays a strong Kohn anomaly in the phonon spectrum that ultimately...
Wind flow structures and their consequent wind loads on two high-rise buildings in staggered arrangement are investigated by Large Eddy Simulation (LES). Synchronized pressure and flow field measurements by particle image velocimetry (PIV) are conduc...
In this work, we study the influence of hidden barriers on the convergence behavior of three free-energy calculation methods: well-tempered metadynamics (WTMD), adaptive-biasing forces (ABF), and on-the-fly parameterization (OTFP). We construct a sim...
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