Density-functional theory calculations reveal that the compensation mechanism at the isolated n-type interface in LaAlO3 /SrTiO3 superlattices involves both ionic and electronic degrees of freedom. Strong polar distortions screen the local electric field and reduce the band discontinuity across the interface. We find that the electronic reconstruction depends sensitively on whether structural o...

The precise determination of the stability different martensitic phases is an essential task in successful design (magnetic) shape memory alloys. We evaluate effect electron delocalization correction on predictive power density functional theory for Ni-Mn-Ga, prototype magnetic compound. Using corrected Hubbard-model-based generalized gradient approximation (GGA+U), we varied Coulomb repulsion ...

Phosphatidylinositol 4 phosphate (PI4P) is highly enriched in the trans-Golgi network (TGN). Here we establish that PI4P is a key regulator of the recruitment of the GGA clathrin adaptor proteins to the TGN and that PI4P has a novel role in promoting their recognition of the ubiquitin (Ub) sorting signal. Knockdown of PI4KIIalpha by RNA interference (RNAi), which depletes the TGN's PI4P, impair...

OBJECTIVES/HYPOTHESIS Obstructive sleep apnea (OSA) is a sleep disorder caused by partial or complete collapse of the pharyngeal airway. Genioglossal advancement (GGA) is a well-tolerated surgical procedure intended to address hypopharyngeal collapse, yet there are few studies that monitor changes in airflow dynamics at this site. Computation fluid dynamics (CFD) utilizes airflow simulation to ...

Results from numerical tests of nine approximate exchange]correlation energy functionals are reported for various systems—atoms, molecules, surfaces, and Ž . bulk solids. The functional forms can be divided into three categories: 1 the local spin Ž . Ž . Ž . Ž . density LSD approximation, 2 generalized gradient approximations GGAs , and 3 meta-GGAs. In addition to the spin densities and their f...

In the standard interpretation of spin-density functional theory, a self-consistent Kohn-Sham calculation within the local spin density (LSD) or generalized gradient approximation (GGA) leads to a prediction of the total energy E, total electron density n(r) =n~(r)+n ~(r), and spin magnetization density m(r)=n~(r) —n~(r). This interpretation encounters a serious symmetry dilemma" for H2, Cr2, a...

The Gga proteins represent a family of ubiquitously expressed clathrin adaptors engaged in vesicle budding at the tubular endosomal network/trans Golgi network. Their membrane recruitment is commonly thought to involve interactions with Arf and signals in cargo through the so-called VHS domain. For yeast Gga proteins, however, partners binding to its VHS domain have remained elusive and Gga loc...

In a previous contribution (Mol. Phys. 103, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force fields. In the present work, we have assessed a wide variety of basis sets and exchange-correlation functionals for harmonic and fundamental frequencies, equilibrium and ground-state rotational constants, and thermodynamic f...