Sharif Digital Repository

Anticancer character of gold cluster has been indicated through its free radical scavenging properties. This is in contrast to its free radical promoting ability suggested by other workers. Here, we address this controversy by probing the stabilizing effects of Au3 cluster on RO• vs its impacts on RO-H bond dissociation enthalpy, at B3LYP/ LACVP+* level (RH, methyl, ethyl, n-propyl, i-propyl, n-butyl, t-butyl, and phenyl). In the presence of Au3 cluster, bond dissociation enthalpy of O-H bond and the spin density at the RO• oxygen are reduced dramatically. These are clear evidences for both the Au3 facilitation of the RO-H bond breakage and its scavenging of RO• radical. Since O-Au anchoring... 

Anticancer character of gold cluster has been indicated through its free radical scavenging properties. This is in contrast to its free radical promoting ability suggested by other workers. Here, we address this controversy by probing the stabilizing effects of Au3 cluster on RO• vs its impacts on RO–H bond dissociation enthalpy, at B3LYP/ LACVP+* level (R═H, methyl, ethyl, n-propyl, i-propyl, n-butyl, t-butyl, and phenyl). In the presence of Au3 cluster, bond dissociation enthalpy of O–H bond and the spin density at the RO• oxygen are reduced dramatically. These are clear evidences for both the Au3 facilitation of the RO–H bond breakage and its scavenging of RO• radical. Since O–Au... 

Urban air quality is a major concern throughout the world. The concentration of human activities in a relatively small area puts enormous pressure on urban systems and has led to numerous environmental problems which have created major problems for urban air quality management. The complex nature of air pollution, especially with respect to health impacts in urban areas, has prompted attempts to define the so-called indicators that condense and simplify the available monitoring data to make them suitable for public reporting and decision makers. Several concepts and indicators exist to measure and rank urban areas in terms of their infrastructural, socioeconomic and environment-related... 

The climate change and human development in lake catchments have put these habitats in drying conditions, e.g. Aral Sea in Asia, Lake Chad in Africa, Lake Mead in USA, Lake Urmia in Iran, etc. These ecosystems play an important role in social, ecological, and economic activities. Lake Urmia, recognized as an international wetland in 1973 and located in Iran, which is the second largest hypersaline lake in the world, is in the same state. Lake Urmia biologically and ecologically is one of the most interesting places in the world. This lake is a habitat for various species. The lake's surface has shrunken from 6000 km2 to 900 km2 in 2013. The statistics indicate that the population has... 

Outpatient appointment scheduling problems have recently gained increasing attention. This paper provides a comprehensive review of recent analytical and numerical optimization studies that present decision-support tools for designing and planning outpatient appointment systems (OASs). A structure for organizing the recent literature according to various criteria is provided, including a framework that classifies decisions at the strategic, tactical, and operational levels. The OAS literature is evaluated from four perspectives: problem settings, environmental factors, modeling approaches, and solution methods. In addition, research gaps and areas of opportunity for future research are... 

In this paper, we present a framework for biclique cryptanalysis of block ciphers which extremely requires a low amount of data. To that end, we enjoy a new representation of biclique attack based on a new concept of cutset that describes our attack more clearly. Then, an algorithm for choosing two differential characteristics is presented to simultaneously minimize the data complexity and control the computational complexity. Then, we characterize those block ciphers that are vulnerable to this technique and among them, we apply this attack on lightweight block ciphers Piccolo-80, Piccolo-128, and HIGHT. The data complexity of these attacks is only 16-plaintext-ciphertext pairs, which is... 

Fast, accurate and efficient sensing is of important aspects in cognitive radio technology. A new sensing circuit is proposed using a phase frequency detector for cognitive radio applications. Using this method, spectral sensing can be done in a very short time by a low cost, low power circuit, compared with available implemented methods. The PFD circuit resolves different frequencies without the need of variable filter bandwidth or the banks of filters. Also it accelerates sensing procedure because of short time needed to detect the signal. Simulations show the accurate operation of this method and comparison with other methods shows faster sweep rates  

In this paper, a mechanism for fabrication of nanostructured hydroxyapatite coating on TiO2 nanotubes is presented. Also, the physical, biological, and nanomechanical properties of the anodized Ti6Al4V alloy consisting TiO2 nanotubes, electrodeposited hydroxyapatite, and the hydroxyapatite/TiO2 nanotubes double layer coating on Ti6Al4V alloy implants are compared. Mean cell viability of the samples being 84.63 % for uncoated plate, 91.53 % for electrodeposited hydroxyapatite, and 94.98 % for hydroxyapatite/TiO2 nanotubes coated sample were in the acceptable range. Merely anodized prototype had the highest biocompatibility of 110 % with respect to the control sample. Bonding strength of... 

Fast, accurate and efficient sensing is of important aspects in cognitive radio technology. We propose a simple, practical design for two-dimensional sensing in spectral and spatial domain. In fact detection and localization of signal are done in a wide band elliptical array. Two sets of phase differences help to fast calculation of frequency and angle of arrival. We study the constraints, advantages and accuracy of the method. ©2009 IEEE  

LBlock is a lightweight block cipher proposed in ACNS 2011 as a solution to the security challenge in extremely constrained environments. Because biclique cryptanalysis had not been invented when this cipher was designed, the designers themselves evaluated the security of this cipher one year later in WISA 2012, where a modified key schedule was also suggested to make this cipher resistant against biclique attack. In this paper, we analyze the full-round of LBlock with this modified key schedule by the biclique attack with data complexity of 212 and computational complexity of 278-74. In the biclique attack, a shorter biclique potentially results in less data complexity, but at the expense... 

We have investigated the pathways of stability for NHCs derived from azole, di-azole, n-tetrazole, and ab-tetrazole (1a, 2a, 3a, and 4a, respectively), at the M06/6-311++G** level of theory. Optimization and vibrational frequency calculations of ground states (GS) and transition states (TS) are performed to identify Gibbs free energies and nature of stationary points, respectively. Two possible pathways of stability for 1a-4a are compared and contrasted which entail dimerization through hydrogen bonding (HB) and covalent bonding (CB). The CB pathway comprises head to head (HH) and head to tail (HT) dimerizations. Plausible reaction profiles are illustrated for 1a-4a along with the mechanism... 

In our previous report (J. Phys. Org. Chem., 2017), we discussed the dual behavior of gold nanocluster (Au3 NC), where it scavenged reactive oxygen species (ROS) while promoted their generation to a lesser extent. Continuing this quest, we investigate the effects of Au3 NC on common reactive nitrogen species (RNS: O=N˙ and O=N-O) and their precursors (O=N-H and O=N-O-H, respectively), at B3LYP/LACVP+* level of theory. We compare the results with those of prevalent ROS (H-O˙ and H-O-O˙) and their precursors (H-O-H and H-O-O-H, respectively). To this end, various parameters are probed such as binding energy (Eb), bond dissociation energy (BDE), bond lengths, Mullikan spin density (MSD),... 

The overall success in launching discovered drugs is tightly restricted to the high rate of late-stage failures, which ultimately inhibits the distribution of medicines in markets. As a result, it is imperative that methods reliably predict the effectiveness and, more critically, the toxicity of medicine early in the drug development process before clinical trials be continuously innovated. We must stay up to date with the fast appearance of new infections and diseases by rapidly developing the requisite vaccinations and medicines. Modern in vitro models of disease may be used as an alternative to traditional disease models, and advanced technology can be used for the creation of... 

3D bioprinting is an advanced technology combining cells and bioactive molecules within a single bioscaffold; however, this scaffold cannot change, modify or grow in response to a dynamic implemented environment. Lately, a new era of smart polymers and hydrogels has emerged, which can add another dimension, e.g., time to 3D bioprinting, to address some of the current approaches’ limitations. This concept is indicated as 4D bioprinting. This approach may assist in fabricating tissue-like structures with a configuration and function that mimic the natural tissue. These scaffolds can change and reform as the tissue are transformed with the potential of specific drug or biomolecules released for... 

The effects of SiO 2 and K 2O were investigated on the glass forming ability (GFA) and structural characteristics of CaOTiO 2P 2O 5 system. Differential thermal analyzer (DTA), X-ray diffraction (XRD), scanning electron microscopy (SEM), FT-IR and 31P magic angle spinning NMR methods were applied for characterizations of the system. Unwanted crystallization in the initial three components base glass composition was observed by adding SiO 2 and crystalline phases such as TiP 2O 7, rutile (TiO 2) and cristobalite (SiO 2) were formed in it. The results showed that K 2O prevents crystallization of glasses and promotes the formation of glass. FT-IR and X-ray diffraction showed that the addition... 

The findings of cantilever beam bending tests conducted on a series of full-scale glass fibre-reinforced polymer (GFRP) and steel-reinforced concrete utility poles are presented. The poles were reinforced by (i) longitudinal steel bars and steel stirrups (ii) longitudinal GFRP bars and steel stirrups, and (iii) longitudinal GFRP bars and GFRP stirrups. Crack initiation and propagation as well as load carrying capacity and free end deflections of GFRP reinforced poles were obtained and compared with their counterpart steel reinforced poles. Based on the results all longitudinal GFRP reinforced poles have shown higher load-carrying capacity than that of steel reinforced poles, while due to the... 

In order to understand the potential role of divalent ions involved in smart water, fluid-fluid and rock-fluid interactions are studied through contact angle and interfacial tension (IFT) measurements. Then, the suitable brines in changing contact angle and IFT are brought into measurement with spontaneous imbibition experiments to evaluate the co-impact of fluid-fluid and rock-fluid interactions. The results show the importance of SO42− ions during smart water injection as removing them from the injection water leads to a sharp drop in ultimate oil recovery. Accordingly, when the concentration of SO42− within the injection water increases four times, 10% ultimate oil recovery is recovered.... 

A new and simple method for synthesizing iodohydrins and iodoethers from aromatic alkenes is described. Iodohydrins and iodoether derivatives were prepared in excellent yield using Mercury(II) tetrafluoroborate (Hg(BF4)2.SiO2)/I2 in aqueous THF or alcohols (methanol, iso-propanol and tert-butanol). The reactions take place at room temperature, short reaction times, and high regioselectivity, following Markovnikov fashion. © 2021 Taylor & Francis Group, LLC  

A new and simple method for synthesizing iodohydrins and iodoethers from aromatic alkenes is described. Iodohydrins and iodoether derivatives were prepared in excellent yield using Mercury(II) tetrafluoroborate (Hg(BF4)2.SiO2)/I2 in aqueous THF or alcohols (methanol, iso-propanol and tert-butanol). The reactions take place at room temperature, short reaction times, and high regioselectivity, following Markovnikov fashion. © 2021 Taylor & Francis Group, LLC  

Background: Recurrent spontaneous abortion (RSA), defined as two or more succeeding abortions during 20 weeks of gestation, affects 3–5% of pregnancies. Several studies have found that most women with RSA had at least one (and sometimes two copies) of the methylenetetrahydrofolate reductase (MTHFR) C677T variant. Materials and Methods: The study involved 118 women who had two or more spontaneous abortions (SAs) as the case group and 118 women who had at least one live birth but no SA as the control group. Clinical features such as age, body mass index (BMI), medication received, family history of abortion, and thrombophilia were investigated. Real-time PCR was used for genotyping subjects...