The accuracy of effective masses predicted by density functional theory depends on the exchange-correlation employed, with nonlocal hybrid functionals giving more accurate results than semilocal functionals. In this article, we benchmark performance Perdew-Burke-Ernzerhof (PBE), Tran-Blaha modified Becke-Johnson (TB-mBJ), and Heyd-Scuseria-Ernzerhof (HSE06) potentials for calculation perturbati...

Expression of the pulmonary surfactant protein A (SP-A) gene is lung specific, developmentally regulated, and enhanced by hormones and factors that increase cAMP. We previously identified two E-box-like enhancers termed distal binding element (DBE) and proximal binding element (PBE) in the 5'-flanking region of the rabbit (r) SP-A gene that are essential for cAMP induction of rSP-A promoter act...

The process of fluidized bed spray granulation unites the steps of solid formation and product formulation in one apparatus and is used to produce granules out of a liquid. Thereby, a melt is atomized into small droplets and sprayed into the fluidized bed, which consists of seed particles of the same material. Droplets deposit on the particles near the spray zone and form a film which solidifie...

It has been well established that nitrogen coordinated transition metal, TM-N4-C (TM = Fe and Co) moieties, are responsible for the higher catalytic activity electrochemical oxygen reduction reaction. However, results obtained using density functional theory calculations vary from one to another, which can lead controversy. Herein, we assess accuracy of theoretical approach different class exch...

Programming by example (PBE) systems allow end users to easily create programs by providing a few input-output examples to specify their intended task. The system attempts to generate a program in a domain specific language (DSL) that satisfies the given examples. However, a key challenge faced by existing PBE techniques is to ensure the robustness of the programs that are synthesized from a sm...

We compare the performance of generalized gradient approximations ~GGA’s! and the local-density approximation ~LDA! in density-functional calculations of the cohesive properties of cubic AlN, GaN, and InN. Employing the widely adopted pseudopotential approach, the calculated data are found to depend significantly on the treatment of the core states of the group-III ions, hampering a conclusive ...

Polar body extrusion (PBE) is the specialized asymmetric division by which oocytes accomplish reduction in ploidy and retention of cytoplasm. During maternal gametogenesis, as in male meiosis and mitosis, cytokinesis is accomplished by a ring rich in active Rho, myosin, and formin-nucleated F-actin [1-7]. However, unlike mitosis, wherein the contractile ring encircles the cell equator, the pola...

To assess the accuracy of density functional theory (DFT) methods in describing hydrogen bonding in condensed phases, we benchmarked their performance in describing phase transitions among different phases of ice. We performed DFT calculations of ice for phases Ih, II, III, VI and VII using BLYP, PW91, PBE, PBE-D, PBEsol, B3LYP, PBE0, and PBE0-D, and compared the calculated phase transition pre...

Results of Perdew–Zunger self-interaction corrected (PZ-SIC) density functional theory calculations of the atomization energy of 35 molecules are compared to those of high-level quantum chemistry calculations. While the PBE functional, which is commonly used in calculations of condensed matter, is known to predict on average too high atomization energy (overbinding of the molecules), the applic...