First-Principles Prediction of Electronic Transport in Experimental Semiconductor Heterostructures via Physics-Based Machine Learning

First-principles techniques for electronic transport property prediction have seen rapid progress in recent years. However, it remains a challenge to model heterostructures incorporating variability due to fabrication processes. Machine-learning (ML)-based materials informatics approaches (MI) are increasingly used to accelerate design and discovery of new materials with targeted properties, and extend the applicability of first-principles techniques to larger systems. However, few studies exploited MI to learn electronic structure properties and use the knowledge to predict the respective transport coefficients. In this work, we propose an electronic-transport-informatics (ETI) framework that trains on ab initio models of small systems and predicts thermopower of silicon/germanium heterostructures beyond the length-scale accessible with first-principles techniques, matching measured data. We demonstrate application of MI to extract important physics that determines electronic transport in semiconductor heterostructures, breaking from combinatorial strategies pursued especially for thermoelectric materials. We anticipate that ETI would have broad applicability to diverse materials classes.Comment: 14 pages, 7 figure

An Expeditious Synthesis of N-Substituted Pyrroles via Microwave-Induced Iodine-Catalyzed Reactions Under Solventless Conditions

An expeditious synthesis of N-substituted pyrroles has been developed by reacting 2,5-dimethoxy tetrahydrofuran and several amines using a microwave-induced molecular iodine-catalyzed reaction under solventless conditions

Gene ordering in partitive clustering using microarray expressions

A central step in the analysis of gene expression data is the identification of groups of genes that exhibit similar expression patterns. Clustering and ordering the genes using gene expression data into homogeneous groups was shown to be useful in functional annotation, tissue classification, regulatory motif identification, and other applications. Although there is a rich literature on gene ordering in hierarchical clustering framework for gene expression analysis, there is no work addressing and evaluating the importance of gene ordering in partitive clustering framework, to the best knowledge of the authors. Outside the framework of hierarchical clustering, different gene ordering algorithms are applied on the whole data set, and the domain of partitive clustering is still unexplored with gene ordering approaches. A new hybrid method is proposed for ordering genes in each of the clusters obtained from partitive clustering solution, using microarry gene expressions. Two existing algorithms for optimally ordering cities in travelling salesman problem (TSP), namely, FRAG_GALK and Concorde, are hybridized individually with self organizing MAP to show the importance of gene ordering in partitive clustering framework. We validated our hybrid approach using yeast and fibroblast data and showed that our approach improves the result quality of partitive clustering solution, by identifying subclusters within big clusters, grouping functionally correlated genes within clusters, minimization of summation of gene expression distances, and the maximization of biological gene ordering using MIPS categorization. Moreover, the new hybrid approach, finds comparable or sometimes superior biological gene order in less computation time than those obtained by optimal leaf ordering in hierarchical clustering solution

Ultrasound-assisted aza-Michael reaction in water: a green procedure

The conjugate addition of amines to conjugated alkenes (commonly known as aza-Michael reaction) constitutes a key step for the synthesis of various complex natural products, antibiotics, α-amino alcohols and chiral auxiliaries. Ultrasound-induced addition of several amines to α, β-unsaturated ketones, esters and nitriles has been carried out very efficiently in water as well as under solvent-free conditions. No catalysts or solid supports have been used in this method. Remarkable enhancement of reaction rate has been observed in water under ultrasound-induced method. This environmentally benign procedure has provided clean formation of the products with better selectivity

Modulation of Akt and ERK1/2 Pathways by Resveratrol in Chronic Myelogenous Leukemia (CML) Cells Results in the Downregulation of Hsp70

BACKGROUND: Resveratrol is known to downregulate the high endogenous level of Heat shock protein 70 (Hsp70) in Chronic Myelogenous Leukemia (CML) K562 cells and induce apoptosis. Since Heat Shock Factor 1 (HSF1) controls transcription of Hsp70, we wanted to probe the signaling pathways responsible for transcriptional activation of HSF1. METHODOLOGY/PRINCIPAL FINDINGS: Cells exposed to 40microM Resveratrol rapidly abolished serine473 phosphorylation of Akt and significantly reduced its kinase activity. Inactivation of Akt pathway by Resveratrol subsequently blocked serine9 phosphorylation of Gsk3beta. Active non-phosphorylated Gsk3beta rendered HSF1 transcriptionally inactive and reduced Hsp70 production. Blocking PI3K/Akt activity also demonstrated similar effects on Hsp70 comparable to Resveratrol. Inactivation of Gsk3beta activity by inhibitors SB261763 or LiCl upregulated Hsp70. Resveratrol significantly modulated ERK1/2 activity as evident from hyper phosphorylation at T302/Y304 residues and simultaneous upregulation in kinase activity. Blocking ERK1/2 activation resulted in induction of Hsp70. Therefore, increase in ERK1/2 activity by Resveratrol provided another negative influence on Hsp70 levels through negative regulation of HSF1 activity. 17-allylamino-17-demethoxygeldanamycin (17AAG), a drug that inhibits Hsp90 chaperone and degrades its client protein Akt concomitantly elevated Hsp70 levels by promoting nuclear translocation of HSF1 from the cytosol. This effect is predominantly due to inhibition of both Akt and ERK1/2 activation by 17AAG. Simultaneously treating K562 with Resveratrol and 17AAG maintained phosho-ERK1/2 levels close to untreated controls demonstrating their opposite effects on ERK1/2 pathway. Resveratrol was found not to interfere with Bcr-Abl activation in K562 cells. CONCLUSION/SIGNIFICANCE: Thus our study comprehensively illustrates that Resveratrol acts downstream of Bcr-Abl and inhibits Akt activity but stimulates ERK1/2 activity. This brings down the transcriptional activity of HSF1 and Hsp70 production in K562 cells. Additionally, Resveratrol can be used in combination with chemotherapeutic agents such as 17AAG, an Hsp90 inhibitor reported to induce Hsp70 and hence compromise its chemotherapeutic potential

An Effective Microwave-Induced Iodine-Catalyzed Method for the Synthesis of Quinoxalines via Condensation of 12-Diamines With 12-Dicarbonyl Compounds

A microwave-induced iodine-catalyzed simple, rapid and convenient synthesis of different types of quinoxalines via condensation of 1,2-diamines with 1,2-dicarbonyl compounds has been accomplished with an excellent yield

Growth and development of Thiobacillus ferrooxidans for engineering applications

A bioprocessing approach for the extraction of base, nuclear and precious metals from refractory and lean grade ores has been reviewed in this paper. Characteristic morphological features of Thiobacillus ferrooxidans, the organism which has been extensively used for biooxidation of sulphide ores have been discussed. Mechanisms of chemoautotrophy and mineral oxidation have been illustrated. The current engineering applications of this microorganism have also been brought out. Various methods for accelerating the growth of Thiobacillus ferrooxidans for faster biooxidation and genetic manipulation for development of desired strains have been outlined

Incidental diagnosis of granulosa cell tumour in a 25-year-old woman

A 25-year-old woman presented with backache of 2 weeks duration and had 45-60 days menstrual cycle. On transvaginal sonography (TVS), her left adnexa showed a heterogenous solid mass of 5.3×4.2 cm and moderate vascularity on color doppler. Serum inhibin B was raised to 2249 pg/ml. MRI showed 5.5× 4.5 cm solid mass in the left ovary with lobulated margins suggestive of sex cord-stromal/ germ cell tumor. Laparoscopy showed an enlarged left ovary with intact surface. Left adnexectomy with staging biopsies and infracolic omentectomy was performed. Histopathology showed adult granulosa cell tumor with intact ovarian capsule. One-month post-surgery, inhibin B level was 44 pg/ml. She wishes to conceive after six months follow-up.