Related papers: An Atomistic First-Principles Density Functional T…
People use various products containing chemical substances that can diffuse through the human skin barrier and reach deeper layers. Therefore, it is essential to understand the transport mechanisms of these chemicals. We developed…
Being motivated by the delivery of drugs and vaccines through subcutaneous (SC) injection in human bodies, a theoretical investigation is performed using a two-dimensional mathematical model in the cartesian coordinate. In general, a large…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…
Understanding the fundamental mechanisms of single-atom catalysis (SAC) is important to design systems with improved performance and stability. This is problematic, however, because single-atom active sites are extremely difficult to…
This paper presents an approach for automatic detection of Munro's Microabscess in stratum corneum (SC) of human skin biopsy in order to realize a machine assisted diagnosis of Psoriasis. The challenge of detecting neutrophils in presence…
Single molecule Raman spectroscopy provides information on individual molecules with vibrational-level resolution. The unique mechanisms leading to the huge Raman cross-section enhancement necessary for single molecule sensitivity are under…
We report the results of first-principles density functional theory calculations of the Young's modulus and other mechanical properties of hydrogen-passivated Si <001> nanowires. The nanowires are taken to have predominantly {100} surfaces,…
We have investigated the structure of cyclohexene-2-ethanamine molecule both theoretically and experimantally. Theoretical investigation is based on a first principle technique Density Functional Theory (DFT) using plane wave basis sets and…
Stepped well-ordered semiconductor surfaces are important as nanotemplates for the fabrication of one-dimensional nanostructures which are candidates of intriguing electronic properties. Therefore a detailed understanding of the underlying…
Sweat secretion and evaporation from the skin dictate the human ability to thermoregulate and thermal comfort in hot environments and impact skin interactions with cosmetics, textiles, and wearable electronics or sensors. However, sweating…
To accelerate the development of strategies for cartilage tissue engineering, models are necessary to study the interactions between cellular dynamics and scaffold (SC) porosity. In experiments, cells are seeded in a porous SC where over a…
The mechanical properties of collagen fibrils depend on the amount and the distribution of water molecules within the fibrils. Here, we use atomic force microscopy (AFM) to study the effect of hydration on the viscoelastic properties of…
Constructing microscopic effective interactions (`optical potentials') for nucleon-nucleus (NA) elastic scattering requires in first order off-shell nucleon-nucleon (NN) scattering amplitudes between the projectile and the struck target…
Background: Neutron-skin thickness is an excellent indicator of isovector properties of atomic nuclei. As such, it correlates strongly with observables in finite nuclei that depend on neutron-to-proton imbalance and the nuclear symmetry…
Amino acids are essential to all life. However, our understanding of some aspects of their intrinsic structure, molecular chemistry, and electronic structure is still limited. In particular the nature of amino acids in their crystalline…
Scandium is a key element of the Am star phenomenon since its surface under-abundance is one of the criteria that characterise such stars. Thanks to the availability of a sufficiently complete set of theoretical atomic data for this…
The properties of polymer liquids on hard and soft substrates are investigated by molecular dynamics simulation of a coarse-grained bead-spring model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft, coarse-grained…
We have performed a density functional study of fifteen different structural models of the Si(557)-Au surface reconstruction. Here we present a brief summary of the main structural trends obtained for the more favourable models, focusing…
Skin effect, experimentally discovered in one dimension, describes the physical phenomenon that on an open chain, an extensive number of eigenstates of a non-Hermitian hamiltonian are localized at the end(s) of the chain. Here in two and…
Carbon nanomembranes (CNMs) are nanometer-thin disordered carbon materials that are suitable for a range of applications, from energy generation and storage, through to water filtration. The structure-property relationships of these…