The accuracy and reliability of the density functional theory (DFT)-D approach to account for dispersion effects in first-principles studies of water-metal interfaces has been addressed by studying several water-metal systems. In addition to performing periodic DFT calculations for semi-infinite substrates using the popular PBE and RPBE functionals, the water dimer and water-metal atom systems ...

The adsorption of benzene on the M(111), M(100) and M(110) surfaces of the coinage metals copper (M = Cu), silver (M = Ag) and gold (M = Au) is studied on the basis of density functional theory (DFT) calculations with an empirical dispersion correction (D3). Variants of the Perdew-Burke-Ernzerhof functionals (PBE, RPBE and RevPBE) in combination with different versions of the dispersion correct...

We report here a study into what causes the dramatic differences between OPBE and PBE for reaction barriers, spin-state energies, hydrogen-bonding and π − π stacking energies. It is achieved by the implementation of a new functional that switches smoothly from OPBE to PBE at a predefined point P of the reduced density gradient s. By letting the point P run as function of the reduced density gra...

Programming by Examples (PBE) has the potential to revolutionize enduser programming by enabling end users, most of whom are non-programmers, to create scripts for automating repetitive tasks. PBE involves synthesizing intended programs in an underlying domain-specific language (DSL) from example based specifications (Ispec). We formalize the notion of Ispec and discuss some principles behind d...

Eleven density functionals are compared with regard to their performance for the lattice constants of solids. We consider standard functionals, such as the local-density approximation and the Perdew-Burke-Ernzerhof PBE generalized-gradient approximation GGA , as well as variations of PBE GGA, such as PBEsol and similar functionals, PBE-type functionals employing a tighter Lieb-Oxford bound, and...

OBJECTIVES To describe a new, rigorous, comprehensive practice-based evidence for clinical practice improvement (PBE-CPI) study methodology, and compare its features, advantages, and disadvantages to those of randomized controlled trials and sophisticated statistical methods for comparative effectiveness research. RESEARCH DESIGN PBE-CPI incorporates natural variation within data from routine...

Objective(s):Cervical cancer is a malignancy that is the second most common cause of death from cancer in women throughout the world. Paederus beetle (Paederus fuscipes) extract (PBE), contains bioactive compounds such as pederine which has cytotoxic properties and blocks DNA and protein synthesis at very low concentrations. In this investigation we tried to determine the effects co-treatment w...

The structure of liquid water has been addressed by ab initio molecular dynamics simulations based on density functional theory. Exchange-correlation effects have been described by the popular PBE and RPBE functionals within the generalized gradient approximation as these functionals also yield satisfactory results for metals which is important to model electrochemical interfaces from first pri...

Proper modeling of nonspecific salt-mediated electrostatic interactions is essential to understanding the binding of charged ligands to nucleic acids. Because the linear Poisson-Boltzmann equation (PBE) and the more approximate generalized Born approach are applied routinely to nucleic acids and their interactions with charged ligands, the reliability of these methods is examined vis-à-vis an e...

We investigate the sensitivity of an inverse population balance equation (PBE) modeling technique for extracting single particle functions from transient size distribution measurements. A dynamic PBE model of a turbulently agitated batch emulsification vessel is used to generate volume size distribution data under the assumption of negligible drop coalescence. The distribution data are subjecte...