The conventional analysis of Perdew and Levy, and Sham and Schlüter shows that the functional derivative discontinuity of the exchange-correlation density functional plays a critical role in the correct prediction of bandgaps, or the chemical hardness. In a recent work by the present authors, explicit expressions for bandgap prediction with all common types of exchange-correlation functionals h...

abstract t his paper explains bilateral trade patterns between south korea and thirteen opec member countries over the period 1980-2014 using a gravity model. the estimation results show that the gravity equation fits the data reasonably well. we confirmed the existence of long term relationships between the bilateral trade flows and the main components of gravity model - gdp, income (gdp per c...

Information on mass and energy exchange at the soil surface under vegetation is a critical component of micrometeorological, climate, biogeochemical and hydrological models. Under sparse boreal and western conifer forests as much as 50% of incident solar energy reaches the soil surface. How this energy is partitioned into evaporating soil moisture, heating the air and soil remains a topic of sc...

Ž . Ž . ABSTRACT: The local spin-density LSD functional and Perdew]Wang 91 PW91 generalized gradient approximations to atomization energies of molecules are investigated. We discuss the coupling-constant dependence of the atomization energy and why exchange errors of the functionals are greater than exchange]correlation errors. This fact helps to justify hybrid schemes which mix some exact exch...

[Purpose] The aim of this study was to investigate the changes in mechanical energy due to continuous use of a plantar flexion resistive ankle-foot orthosis (AFO) of subjects with chronic hemiplegia. [Subjects and Methods] The subjects were 5 hemiplegic patients using AFOs without a plantar flexion resistive function in their daily lives. We analyzed the gait of the subjects using a 3D motion c...

A series of gas-phase experiments and extensive theoretical modeling was done on the family of singly protonated peptides AARAA, Ac-AARAA, and AARAA-OMe. (AARAA)H(+) underwent extensive H/D exchange with D(2)O, whereas the other two peptides with blocked termini did not, implying that a salt bridge was involved in the H/D exchange process. Ion mobility measurements and complementary molecular m...

We consider communication problems in the setting of mobile agents deployed in an edge-weighted network. The assumption of the paper is that each agent has some energy that it can transfer to any other agent when they meet (together with the information it holds). The paper deals with three communication problems: data delivery, convergecast and broadcast. These problems are posed for a central...