We have investigated the structure, interaction energy, electronic properties, and IR spectra of the ammonia-water cation (NH(3)H(2)O)(+) using density functional theory (DFT) and high-level ab initio theory. The ammonia-water cation has three minimum-energy structures of (a) H(2)NH(+)...OH(2), (b) H(3)N(+)...OH(2), and (c) H(3)NH(+)...OH. The lowest-energy structure is (a), followed by (c) and...

This paper applies duration calculus to the speciication and ver-iication of a complex robotics task: Fingers grasping an object. We present a model of the relevant features of the mechanical design and provide a speciication for sensors, actuators and a controller. Requirements are then speciied in an assumption commitment style, and it is checked through calculation that the design satisses t...

The notion of \speciication" plays a key role in the developing science of computing. It is typically considered to be the keystone in the software development process. However, there is no single, generally agreed meaning of \speciication" that bears close scrutiny. Instead there is a variety of diierent, although partially interlocking and overlapping interpretations of the term. We catalogue...

We consider a general GMM framework where weaker patterns of identi cation may arise: typically, the data generating process is allowed to depend on the sample size. We are interested in providing inference about the identi cation of the structural parameter. First, we propose a consistent Hausman-type test to test whether additional moment conditions enhance its identi cation. Failing to rejec...

A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...

in this study the binding abilities of 1,3-calix[4]biscrown-6 (l) toward ba2+ and ca2+ have beenestablished in methanol by spectrophotometric measurements at 25±0.1 °c and 0.01 m ionicstrength, and with using specfit computer program; stability constants for 2 : 1, metal : ligandcomplexes has been estimated

Basement membranes are extracellular scaffolds that organize and strengthen many different tissues in the body. How the various components of basement membranes are assembled into an organized network that can regulate the behavior of overlying cells remains unclear (1), but Cummings et al. now describe how extracellular chloride ions induce the higher order assembly of collagen IV molecules ou...

www.thelancet.com Published online May 28, 2015 http://dx.doi.org/10.1016/S0140-6736(15)60036-8 1 α1 antitrypsin is a serine antiprotease secreted by the liver. Its main function is inhibition of neutrophil elastase, a non-specifi c protease released by activated or dying neutrophils. In individuals with healthy concentrations of α1 antitrypsin, the fragile alveolar structures of the lung paren...

Ligang Bai, 2, ∗ Quan Li, Serena A. Corr, Michael Pravica, Changfeng Chen, Yusheng Zhao, Stanislav V. Sinogeikin, Yue Meng, Changyong Park, and Guoyin Shen † High Pressure Collaborative Access Team (HPCAT), Geophysical Laboratory, Carnegie Institute of Washington, Argonne, IL 60439, USA Department of Physics and Astronomy, University of Nevada Las Vegas and High Pressure Science and Engineering...