A database management tool (IUCLID) has been created in order to provide with administering chemical and toxicological data sent in structured form due to existing EU legislation. This tool also offers – beyond the normal dataset administration functionality – mechanisms for data fusion, data reproduction and data deployment. Thus IUCLID is used not only by who has to receive submissions of tha...

Over the years, chemists have been known to make a significant contribution to science, and to generate new chemical substances as a result of their professional activities. Over 20 million compounds have been recorded in the literature, however, because of their use in chemical processes and their disposal in waste products, only a smaller number of these compounds are available for furture us...

Molecular imaging research has shown great potential to assess the molecular compositions of tissues and provide critical information for clinical diagnoses [1]. These noninvasive assessments of molecular compositions may provide earlier diagnoses of pathologies, may predict therapeutic effects before the therapy is initiated and may provide earlier assessments of therapeutic effects soon after...

The stochastic Liouville equations are employed to investigate the combined signatures of chemical exchange (two-state jump) and spectral diffusion (coupling to an overdamped Brownian oscillator) in the coherent response of an anharmonic vibration to three femtosecond infrared pulses. Simulations reproduce the main features recently observed in the OD stretch of phenol in benzene.

in the asemi-gawa area of intermediate high-pressure and low-temperature sanbagawa metamorphic belt in central shikoku, japan, piemontite-quartz schists are common in which cation exchange between piemontite and garnet has been studied. piemontite in contact with garnet usually contains two zones in which core is enriched in mn3+ and surrounded by a rim rich in fe3+. garnet is ca-fe-bearing spe...

We have found that when the ATP hydrolysis activity of beef heart mitochondrial adenosine triphosphatase (F1) is eliminated by either cold treatment or chemical modification, the enzyme attains the ability to catalyze the Pi in equilibrium ATP exchange reaction. The ATP hydrolysis activity of isolated F1 was lost upon chemical modification by phenyglyoxal, butanedione, or 7-chloro-4-nitrobenzen...

sulfonated poly (ether ether ketone) (speek) with a low degree of sulfonation (ds = 40%) was prepared for proton exchange membrane fuel cells (pemfc). poly (ether ether ketone) (peek) was sulfonated in concentrated h2so4 under n2 atmosphere and characterized by the hydrogen nuclear magnetic resonance (h-nmr) technique. after preparation of the speek polymer, the obtained polymer was dissolved i...

We extend our recent SOGGA11 approximation to the exchange-correlation functional to include a percentage of Hartree-Fock exchange. The new functional, called SOGGA11-X, has better overall performance for a broad chemical database than any previously available global hybrid generalized gradient approximation, and in addition it satisfies an extra physical constraint in that it is correct to sec...