Non-catalytic bromination of benzene: a combined computational and experimental study

The non-catalytic bromination of benzene is shown experimentally to require high 5-14M concentrations of bromine in order to proceed at ambient temperatures to form predominantly bromobenzene, along with detectable (The non-catalytic bromination of benzene is shown experimentally to require high 5-14M concentrations of bromine in order to proceed at ambient temperatures to form predominantly bromobenzene, along with detectable (The non-catalytic bromination of benzene is shown experimentally to require high 5-14M concentrations of bromine in order to proceed at ambient temperatures to form predominantly bromobenzene, along with detectable

Opioid-like peptides and ghrelin mitigation of bariatric results depends on obesity level

Introduction: Bariatric surgery, as the only effective treatment of obesity, has strong effects on the metabolism, and nervous and endocrine systems. Thus, based on the different opinions about the efficaciousness of morbid obesity treatments, the aim of the present study was to estimate the association of serum ghrelin and Met-enkephalin (native, five amino acids and cryptic, precursor of enkephalin) concentrations with body mass index (BMI) value in bariatric patients within 30 postoperative days. Material and methods: The study was performed on 38 female patients divided into two groups: I — BMI lower than 40 kg/m2 (n = 18) and II — BMI higher than 40 kg/m2 (n = 20). Blood was taken before (–24 h), and 72 h and 30 days after the sleeve gastrectomy. Routine haematological, anthropometric, and metabolic parameters as well as thyroid-stimulating hormone (TSH), ghrelin, and Met-enkephalin values were measured in all patients. Results: There were statistically significant differences between the two groups before the surgery in terms of TSH, both forms of Metenkephalin, triglycerides concentrations, and activity of alanine transaminase (ALT), gamma glutamyltransferase (GGTP), and C-reactive protein (CRP). After 72 h, the serum levels of cryptic Met-enkephalin and CRP, and activity of enzymes varied between the two groups of patients. Thirty days after the surgery, some metabolic and immune parameters were still different in both female groups in favour of patients with lover BMI. However, significant differences were noticed in the levels of ghrelin (increase), and native (decrease) and cryptic Met-enkephalins (increase). Conclusions: The activity of endogenous peptides in bariatric patients is connected with the degree of obesity. Ghrelin level increases are negatively correlated with native Met-enkephalin changes shortly after bariatric surgery. The interplay of ghrelin and opioids might be considered as a predictor of postoperative weight loss success.

Advanced Modeling of Charge Trapping: RTN, 1/f noise, SILC, and BTI (Invited Paper)

Abstract-In the course of years, several models have been put forward to explain noise phenomena, bias temperature instability (BTI), and gate leakage currents amongst other reliability issues. Mostly, these models have been developed independently and without considering that they may be caused by the same physical phenomenon. However, new experimental techniques have emerged, which are capable of studying these reliability issue on a microscopic level. One of them is the time-dependent defect spectroscopy (TDDS). Its intensive use has led to several interesting findings, including the fact that the recoverable component of BTI is due to reaction-limited processes. As a consequence, a quite detailed picture of the processes governing BTI has emerged. Interestingly, this picture has also been found to match the observations made for other reliability issues, such as random telegraph noise, 1/f noise, as well as gate leakage currents. Furthermore, the findings based on TDDS have lead to the development of capture/emission time (CET) maps, which can be used to understand the dynamic response of the defects given their widely distributed parameters

Expanding TCAD Simulations from Grid to Cloud

Abstract-In this work, the distribution, execution and performance of TCAD simulations on grid and cloud systems are investigated. A module for distributed computing which can uniformly interface both grid and cloud computing systems has been implemented within GTS Framework. Automated allocation of resources for user jobs on a combined platform has been achieved. Traditional grid-computing systems are compared with cloud-based systems. Strategies for cost-effective allocation of cloud-resources are presented. The performance of a typical TCAD application run on a grid, in the cloud, and a hybrid system combining both are assessed

Advanced Modeling of Charge Trapping: RTN, 1/f noise, SILC, and BTI (Invited Paper)

Abstract-In the course of years, several models have been put forward to explain noise phenomena, bias temperature instability (BTI), and gate leakage currents amongst other reliability issues. Mostly, these models have been developed independently and without considering that they may be caused by the same physical phenomenon. However, new experimental techniques have emerged, which are capable of studying these reliability issue on a microscopic level. One of them is the time-dependent defect spectroscopy (TDDS). Its intensive use has led to several interesting findings, including the fact that the recoverable component of BTI is due to reaction-limited processes. As a consequence, a quite detailed picture of the processes governing BTI has emerged. Interestingly, this picture has also been found to match the observations made for other reliability issues, such as random telegraph noise, 1/f noise, as well as gate leakage currents. Furthermore, the findings based on TDDS have lead to the development of capture/emission time (CET) maps, which can be used to understand the dynamic response of the defects given their widely distributed parameters

(±)-Polysiphenol and other Analogues via Symmetrical Intermolecular Dimerizations: a Synthetic, Spectroscopic, Structural and Computational Study

We report an improved total synthesis of 4,5-dibromo-9,10-dihydrophenanthrene-2,3,6,7-tetraol, (±)-polysiphenol, via intermolecular McMurray dimerization of 5-bromovanillin and subsequent intramolecular oxidative coupling as the key steps. The synthetic route is applicable to 4,5-dichloro- and 4,5-difluoro-halologues (as well as a 4,5-dialkyl-analogue). Distinctive AA′BB′ multiplets in their 1H NMR spectra for the dimethylene bridges of the dibromo and dichloro compounds reveal them to be room-temperature stable atropisomers, while for the difluoro compound they present as a singlet. X-ray crystal structure determinations of their tetramethylated synthetic precursors show atropisomeric twist angles of 48°, 46°, and 32°, respectively, with the former representing the largest yet observed in any 4,5-disubstituted-9,10-dihydrophenanthrene. DFT computational studies reveal an unprecedented two-stage atropisomeric interconversion process involving time-independent asynchronous rotations of the dimethylene bridge and the biaryl axis for halologues containing chlorine or bromine, but a more synchronous rotation for the difluoro analogue

The past, present and future of Scientific discourse.

Published versio

Spin states of zigzag-edged Mobius graphene nanoribbons from first principles

Mobius graphene nanoribbons have only one edge topologically. How the magnetic structures, previously associated with the two edges of zigzag-edged flat nanoribbons or cyclic nanorings, would change for their Mobius counterparts is an intriguing question. Using spin-polarized density functional theory, we shed light on this question. We examine spin states of zigzag-edged Mobius graphene nanoribbons (ZMGNRs) with different widths and lengths. We find a triplet ground state for a Mobius cyclacene, while the corresponding two-edged cyclacene has an open-shell singlet ground state. For wider ZMGNRs, the total magnetization of the ground state is found to increase with the ribbon length. For example, a quintet ground state is found for a ZMGNR. Local magnetic moments on the edge carbon atoms form domains of majority and minor spins along the edge. Spins at the domain boundaries are found to be frustrated. Our findings show that the Mobius topology (i.e., only one edge) causes ZMGNRs to favor one spin over the other, leading to a ground state with non-zero total magnetization.Comment: 17 pages, 4 figure