Conspectus Three novel fragmentation methods that are available in the electronic structure program GAMESS (general atomic and molecular electronic structure system) are discussed in this Account. The fragment molecular orbital (FMO) method can be combined with any electronic structure method to perform accurate calculations on large molecular species with no reliance on capping atoms or empiri...

A facile method for the preparation of dimorpholides of dithioacetylacetonate is described together with a X-ray single crystal structure of the ligand and of [Cd(msacmsac)(2)(NO(3))(2)] (msacmsac = dimorpholinodithioacetylacetonate). The cadmium complex has been used as a single source precursor for the deposition of the CdS thin films by the aerosol assisted chemical vapour deposition (AACVD)...

The new generation of mass spectrometers produces an astonishing amount of high-quality data in a brief period of time, leading to inevitable data analysis bottlenecks. Automated data analysis algorithms are required for rapid and repeatable processing of mass spectra containing hundreds of peaks, the part of the spectra containing information. New data processing algorithms must work with mini...

Two-dimensional (2D) optical spectroscopy techniques based on ultrashort laser pulses have been recently extended to the optical domain in the ultraviolet (UV) spectral region. UV-active aromatic side chains can thus be used as local highly specific markers for tracking dynamics and structural rearrangements of proteins. Here we demonstrate that 2D electronic spectra of a model proteic system, ...

After almost two decades of high resolution molecular spectroscopy in superfluid helium droplets, the understanding of microsolvation is still the subject of intense experimental and theoretical research. According to the published spectroscopic work including microwave, infrared, and electronic spectroscopy, the latter appears to be particularly promising to study microsolvation because of the...

Azido Coordination, Imidazole Adducts, Structural Interconversion A number of mixed-ligand complexes of cobalt(III) containing coordinated azide ion, acetylacetonate anion and the neutral base imidazole and, having the general formula [Co(acac)2(N3)(Im)] (Im = imidazole or its derivatives) have been synthesised by the reaction of K[rrans-Co(acac)2(N3)2] with the biologically active ligand imida...

background: the aim of the present study was application of haemoglobin absorption spectroscopy as a distinguishing tool for identification of two haemoglobin types-hba and hbs. material and methods: millimolar absorptivities of normal adult haemoglobin (hba) and sickle cell haemoglobin (hbs) were monitored at ph values of 7.2 and 5.0, within the ultra violet and visible spectral range (250-650...

a new approach for the synthesis of prussian blue nanoparticles using the cationic surfactant cetyl pyridinium chloride (cpc) as capping agent has been developed in the present work. powder x-ray diffraction, transmission electron microscopy, uv–vis absorption spectra, and ir spectroscopy were employed to characterize the product. the tem image showed that the prussian blue nanoparticles with d...

background: the presence of a wedge filter in the beam trajectory can modify the beam quality and cause some changes in the dosimetry parameters which are usually difficult to be measured directly and accurately. material and methods: in this study the mcnp-4c monte carlo code was used to simulate the 9 mv photon beam generated by a linear accelerator. upon getting a good agreement between the ...

– gafchromic xrct radiochromic film is a self developing high sensitivity radiochromic filmproduct which can be used for assessment of delivered radiation doses which could match applications suchas computed tomography (ct) dosimetry. the dose response of gafchromic xrct radiochromic film hasbeen measured with reflectance spectrophotometry and desktop scanners. the film automatically changescol...