On the potential application of DFT methods in predicting the interaction-induced electric properties of molecular complexes. Molecular H-bonded chains as a case of study

A detailed analysis of the selected DFT functionals for the calculations of interaction-induced dipole moment, polarizability and first-order hyperpolarizability has been carried out. The hydrogen-bonded model chains consisting of HF, H2CO and H3N molecules have been chosen as a case study. The calculations of the components of the static electric properties using the diffuse Dunning’s basis set (aug-cc-pVDZ) have been performed employing different types of density functionals (B3LYP, LC-BLYP, PBE0, M06-2X and CAM-B3LYP). Obtained results have been compared with those gained at the CCSD(T) level of theory. The counterpoise correction scheme, namely site-site function counterpoise, has been applied in order to eliminate basis set superposition error. The performed tests allow to conclude that the DFT functionals can provide a useful tool for prediction of the interaction-induced electric properties, however a caution has to be urged to their decomposition to the two- and many-body terms

The distinctive gastric fluid proteome in gastric cancer reveals a multi-biomarker diagnostic profile

<p>Abstract</p> <p>Background</p> <p>Overall gastric cancer survival remains poor mainly because there are no reliable methods for identifying highly curable early stage disease. Multi-protein profiling of gastric fluids, obtained from the anatomic site of pathology, could reveal diagnostic proteomic fingerprints.</p> <p>Methods</p> <p>Protein profiles were generated from gastric fluid samples of 19 gastric cancer and 36 benign gastritides patients undergoing elective, clinically-indicated gastroscopy using surface-enhanced laser desorption/ionization time-of-flight mass spectrometry on multiple ProteinChip arrays. Proteomic features were compared by significance analysis of microarray algorithm and two-way hierarchical clustering. A second blinded sample set (24 gastric cancers and 29 clinically benign gastritides) was used for validation.</p> <p>Results</p> <p>By significance analysyis of microarray, 60 proteomic features were up-regulated and 46 were down-regulated in gastric cancer samples (<it>p </it>< 0.01). Multimarker clustering showed two distinctive proteomic profiles independent of age and ethnicity. Eighteen of 19 cancer samples clustered together (sensitivity 95%) while 27/36 of non-cancer samples clustered in a second group. Nine non-cancer samples that clustered with cancer samples included 5 pre-malignant lesions (1 adenomatous polyp and 4 intestinal metaplasia). Validation using a second sample set showed the sensitivity and specificity to be 88% and 93%, respectively. Positive predictive value of the combined data was 0.80. Selected peptide sequencing identified pepsinogen C and pepsin A activation peptide as significantly down-regulated and alpha-defensin as significantly up-regulated.</p> <p>Conclusion</p> <p>This simple and reproducible multimarker proteomic assay could supplement clinical gastroscopic evaluation of symptomatic patients to enhance diagnostic accuracy for gastric cancer and pre-malignant lesions.</p

Forest landscape ecology and global change: an introduction

Forest landscape ecology examines broad-scale patterns and processes and their interactions in forested systems and informs the management of these ecosystems. Beyond being among the richest and the most complex terrestrial systems, forest landscapes serve society by providing an array of products and services and, if managed properly, can do so sustainably. In this chapter, we provide an overview of the field of forest landscape ecology, including major historical and present topics of research, approaches, scales, and applications, particularly those concerning edges, fragmentation, connectivity, disturbance, and biodiversity. In addition, we discuss causes of change in forest landscapes, particularly land-use and management changes, and the expected structural and functional consequences that may result from these drivers. This chapter is intended to set the context and provide an overview for the remainder of the book and poses a broad set of questions related to forest landscape ecology and global change that need answers

Improved activity and stability of chlorobenzene oxidation over transition metal-substituted spinel-type catalysts supported on cordierite

Industrial catalysts usually encounter great challenges in Cl· deactivation, toxic by-products generation, and stability with a long running operation for catalytic oxidation of chlorinated volatile organic compounds (CVOCs). In this research, spinel-type oxides with transition metal substituted as active oxides supported on cordierite (Crd) was identified to catalytic degradation of chlorobenzene (CB). The Cu1.4Mn1.6O4 spinel-type oxides considered as the main active oxides have been identified, which were confirmed by XRD and TEM. The activities of these CuMxMn2-xO4 catalysts were markedly improved by lower calcining temperature and shorter time. CuCe0.25Mn1.75O4/Crd catalyst displayed the highest activity and good stability due to that CeO2 nano-rods structure conducive to increase the Oads amount, the dispersion of active oxides, the strength of weak acidity, the surface areas and pore volume. Moreover, spinel-type with CeO2 doping exhibited high performance in CVOCs elimination attributed to the high storage capacity of oxygen, plentiful oxygen vacancies, good efficiency in breaking C-Cl bond and the easy shuttles between Ce3+ and Ce4+, which were demonstrated by XPS. The results indicate that CeO2, Oads, and ·OH have beneficial effects on the removing Cl· into benzene, and then improving the ring-opening of CB for CB degradation

Preparation and Performance of Polypyrrole Film with Micro-Antennal Morphology for Medical Biology

PPy film with micro-antennal morphology was prepared by potentio-static method without any templates directly onto the Surfaces of iron, platinum and gold-plated plastic sheets, respectively. Morphology of PPy film was observed with scanning electron microscopy, and its electrochemical properties were determined by means of cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS). Attention was paid to the influence of reaction time, potential value, types of substrates, types and conconcentrations of electrolyte on the morphology and electrochemical properties of PPy film. Stable PPy film with thriftily long antennae was obtained on different substrates with good electrochemical properties. The film was applied for a prototype of biosensor, in which bioactive substance of glucose oxidase was immobilized

Microstructure and shape memory properties of biomedical Ti-(40-65) Ta (wt %) alloys

Recently Ni-free Ti-based shape memory alloys have been actively studied for biomedical applications in order to replace Ti-Ni alloys which bear the possibility of Ni-hypersensitivity. In this paper, The Ti-(40-65) Ta (wt. %) alloys have been studied with regard to their microstructure, mechanical and shape memory properties, as well as the effect of heat treatment on their shape memory behaviors. The results show that Ti-40wt. %Ta exhibits single orthorhombic structure ((alpha ''), Ti-55w-t. %Ta mainly alpha '' and a little BCC structure (beta), and Ti-65wt. % Ta mainly beta and a little alpha '' at room temperature. The tensile strengths of Ti-Ta alloys are all over 550 MPa, and the elongations over 17%. The Young's modulus of Ti-Ta alloys ranges from 66 to 75 GPa, which are closer to the modulus of human bone as compared with that of Ti-6Al-4V alloy. The maximal shape memory strain of 3.32% was obtained in Ti-55wt. %Ta alloy quenched at 1273 K followed by aging at 723 K for 10min. The obtained results will be beneficial for developing Ti-Ta alloys for biomedical applications