The present paper illustrates key features of charge transfer between calcium atoms and prototype conjugated hydrocarbons (ethylene, benzene, and coronene) as elucidated by electronic structure calculations. One- and two-electron charge transfer is controlled by two sequential conical intersections. The two lowest electronic states that undergo a conical intersection have closed-shell and open-...

This article presents the buckling behavior of carbon nanotubes reinforced sandwich-structured composite shells supported by elastic foundations. The configuration is composed three layers, an isotropic core, and two nanocomposite face sheets. Carbon fibers are applied to reinforce sheets sandwich shells. It assumed that distribution reinforcements across shell thickness uniform or functionally...

Palm kernel shell is an important bioenergy resource in Thailand. However, due to elevated alkali content in biomass ash, this oil palm residue shows high tendency to bed agglomeration in a fluidized-bed combustion system using conventional bed material (silica sand). In this study, palm kernel shell was burned in the conical fluidized-bed combustor (FBC) using alumina and dolomite as alternati...

The anisotropic structure and dynamics of the hydration shell of a benzene solute in liquid water have been investigated by means of ab initio molecular dynamics simulations using the BLYP (Becke-Lee-Yang-Parr) and dispersion corrected BLYP-D functionals. The main focus has been to look at the influence of π-hydrogen-bonding and hydrophobic interactions on the distance and angle resolved variou...

One of the most universal tools for the ab initio solution of the nuclear many-body problem is the No-Core Shell Model (NCSM). It is widely used for the description of ground states and low-lying excited states of nuclei throughout the p-shell [1]. Apart from energies, detailed spectroscopic information and form-factors can be extracted from the resulting many-body eigenstates. The limitation o...

Punching experiments on wide honeycomb sandwich beams were performed to evaluate the predictive capabilities of a newly developed constitutive model in structural applications. The employed constitutive model for plastically com-pressible orthotropic materials accounts for both non-uniform hardening and softening associated with stressing in different directions. This feature is vital when asse...

Assembly of infectious human immunodeficiency virus type 1 (HIV-1) proceeds in two steps. Initially, an immature virus with a spherical capsid shell consisting of uncleaved Gag polyproteins is formed. Extracellular proteolytic maturation causes rearrangement of the inner virion structure, leading to the conical capsid of the infectious virus. Using an in vitro assembly system, we show that the ...