Accurate infrared (IR) spectroscopy of protonated water clusters prepared in the gas phase has become possible in recent years,[1, 2, 3, 4, 5, 6] opening the door to a deeper understanding of the properties of aqueous systems and the hydrated proton, which are of main interest in central areas of chemistry and biology. Several computational studies have appeared in parallel, providing a necessa...

Explicitly correlated coupled cluster theory at the CCSD(T*)-F12b level (T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys., 2007, 127, 221106) and two precise spectroscopic parameters (K. Kawaguchi, J. Chem. Phys., 1988, 88, 4186) were used to construct an accurate near-equilibrium analytical potential energy function (PEF) for the highly anharmonic centrosymmetric hydrogen-bonded comple...

We have applied conformer-selective infrared-ultraviolet (IR-UV) double-resonance photofragment spectroscopy at low temperatures in an ion trap mass spectrometer for the spectroscopic characterization of peptide fragment ions. We investigate b- and a-type ions formed by collision-induced dissociation from protonated leucine-enkephalin. The vibrational analysis and assignment are supported by ni...

In this lecture we discuss the “middle end” of the compiler. After the source has been parsed we obtain an abstract syntax tree, on which we carry out various static analyses to see if the program is well-formed. In the L2 language, this consists of checking that every finite control flow path ends in a return statement, that every variable is initialized before its use along every control flow...

One of the most important tasks of a librarian is the assignment of appropriate subject(s) to a resource within a library’s collection. The subjects usually belong to a controlled vocabulary that is specifically designed for such a task. The most widely adopted controlled vocabulary across libraries around the world is the Library of Congress Subject Headings (LCSH). However, there seems to be ...

Integrated studies of CO adsorption on TiO2 materials of different morphology and surface complexity identify, for the first time, frustrated translational CO modes by detecting their combination with the CO stretching mode (νCO). All the considered materials exhibit IR spectra with low-intensity bands in the 2235-2205 cm(-1) range, a region where components due to strong Lewis acid Ti(4+) site...

The treatment of triaminoguanidinium chloride with two equivalents of sodium nitrite under acidic conditions, followed by the cyclization with stoichiometric amounts of either sodium hydroxide solution or solid sodium carbonate yielded 1-amino-5-azidotetrazole (1), 5-azido-1-diazidocarbamoyltetrazole (2), and 1-(aminoazidocarbamoyl)-5-azidotetrazole (3). The three novel compounds could be isola...

Polyacetylenes are known for their biofunctional properties in a wide range of organisms. In the present study, the most frequently occurring polyacetylenes, i.e. falcarinol, falcarindiol, and falcarindiol-3-acetate, were determined in six genera of the Apiaceae family. For this purpose, a straightforward and reliable method for the screening and quantification of the polyacetylenes using high-...

We have designed and implemented an optimizing Java compiler called Swift for the Alpha architecture. Swift translates Java bytecodes to optimized Alpha code, and uses static single assignment (SSA) form for its intermediate representation (IR). The Swift IR is relatively simple, but allows for straightforward implementation of all the standard scalar optimizations. The Swift compiler also impl...

this paper deals with the problem of user-server assignment in online social network systems. online social network applications such as facebook, twitter, or instagram are built on an infrastructure of servers that enables them to communicate with each other. a key factor that determines the facility of communication between the users and the servers is the expected transmission time (ett). a ...