between 3 and 5 administrative requirements. Themost common administrative requirement was to use a specific health department form (17 of 36 bills), followed by the requirement for the parent or guardian to receive education about vaccine risks and benefits (14 bills). Of 20 states with a current PBE, 5 (25%) saw a bill introduced to restrict exemptions and 1 (5%) saw a bill introduced to expa...

The electronic and vibrational contributions to the static dipole polarizability of C70 fullerene are determined using the finite-field method within the density functional formalism. Large polarized Gaussian basis sets augmented with diffuse functions are used and the exchange-correlation effects are described within the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA). The ...

Substantial purification of rat liver phosphatidylinositol (PtdIns) synthase has been achieved by a combination of Hecameg extraction, heat treatment, affinity chromatography and chromatography on PBE-94. The activity chromatographs as a single peak which has an apparent molecular mass between 150 and 200 kDa on Sepharose 4B. When analysed by SDS/PAGE, two major bands are seen. The enzyme activ...

The exchange-correlation functionals of the generalized gradient approximation GGA are still the most used for the calculations of the geometry and electronic structure of solids. The PBE functional J. P. Perdew et al., Phys. Rev. Lett. 77, 3865 1996 , the most common of them, provides excellent results in many cases. However, very recently other GGA functionals have been proposed and compete i...

To understand the performance of popular density-functional theory (DFT) exchange-correlation (xc) functionals in simulations of liquid water, water monomers and dimers were extracted from a PBE simulation of liquid water and examined with coupled cluster with single and double excitations plus a perturbative correction for connected triples [CCSD(T)]. CCSD(T) reveals that most of the dimers ar...

Binding or potential energy curves have been calculated for the ground-state diatomics H(2)(+), He(2)(+), LiH(+), H(2), N(2), and C(2), for the transition state H(3), and for the triplet first excited state of H(2) using the nonempirical density functionals from the first three rungs of a ladder of approximations: the local spin density (LSD) approximation, the Perdew-Burke-Ernzerhof (PBE) gene...

Butanol, produced via traditional acetone-butanol-ethanol (ABE) fermentation, suffers from low yield and productivity. In this article, a non-ABE butanol production process is reviewed. Clostridium pasteurianum has a non-biphasic metabolism, alternatively producing 1,3-propanediol (PDO)-butanol-ethanol, referred to as PBE fermentation. This review discusses the advantages of PBE fermentation wi...

The recent Programming By Example (PBE) techniques such as FlashFill have shown great promise for enabling end-users to perform data transformation tasks using inputoutput examples. Since examples are inherently an underspecification, there are typically a large number of hypotheses conforming to the examples, and the PBE techniques suffer from scalability issues for finding the intended progra...

We report here a new empirical density functional that is constructed based on the performance of OPBE and PBE for spin states and S(N)2 reaction barriers and how these are affected by different regions of the reduced gradient expansion. In a previous study [Swart, Sola, and Bickelhaupt, J. Comput. Methods Sci. Eng. 9, 69 (2009)] we already reported how, by switching between OPBE and PBE, one c...

Density functional theory was used to study the nonmagnetic (NM) and ferromagnetic (FM) phases of face-centered cubic cerium. Functionals of four levels of approximation for the exchange-correlation energy were used: LDA, PBE, LDA/PBE + U , and YS-PBEh. The latter two contain an adjustable parameter, the onsite Coulomb repulsion parameter U for LDA/PBE +U , and the fraction αx of Hartree-Fock e...