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Machine-Learning-Assisted Accurate Band Gap Predictions of Functionalized MXene
Rajan, Arunkumar Chitteth,Mishra, Avanish,Satsangi, Swanti,Vaish, Rishabh,Mizuseki, Hiroshi,Lee, Kwang-Ryeol,Singh, Abhishek K. American Chemical Society 2018 Chemistry of materials Vol.30 No.12
<P>MXenes are two-dimensional (2D) transition metal carbides and nitrides, and are invariably metallic in pristine form. While spontaneous passivation of their reactive bare surfaces lends unprecedented functionalities, consequently a many-folds increase in number of possible functionalized MXene makes their characterization difficult. Here, we study the electronic properties of this vast class of materials by accurately estimating the band gaps using statistical learning. Using easily available properties of the MXene, namely, boiling and melting points, atomic radii, phases, bond lengths, <I>etc.</I>, as input features, models were developed using kernel ridge (KRR), support vector (SVR), Gaussian process (GPR), and bootstrap aggregating regression algorithms. Among these, the GPR model predicts the band gap with lowest root-mean-squared error (rmse) of 0.14 eV, within seconds. Most importantly, these models do not involve the Perdew-Burke-Ernzerhof (PBE) band gap as a feature. Our results demonstrate that machine-learning models can bypass the band gap underestimation problem of local and semilocal functionals used in density functional theory (DFT) calculations, without subsequent correction using the time-consuming GW approach.</P> [FIG OMISSION]</BR>
Gut Microbial Dysbiosis in the Pathogenesis of Gastrointestinal Dysmotility and Metabolic Disorders
( Rajan Singh ),( Hannah Zogg ),( Lai Wei ),( Allison Bartlett ),( Uday C Ghoshal ),( Singh Rajender ),( Seungil Ro ) 대한소화기기능성질환·운동학회(구 대한소화관운동학회) 2021 Journal of Neurogastroenterology and Motility (JNM Vol.27 No.1
Of all microorganisms in the human body, the largest and most complex population resides in the gastrointestinal (GI) tract. The gut microbiota continuously adapts to the host environment and serves multiple critical functions for their hosts, including regulating host immunity, procuring energy from food, and preventing the colonization of pathogens. Mounting evidence has suggested gut microbial imbalance (dysbiosis) as a core pathophysiology in the development of GI motility and metabolic disorders, such as irritable bowel syndrome and diabetes. Current research has focused on discovering associations between these disorders and gut microbial dysbiosis; however, whether these associations are a consequence or cause is still mostly unexplored. State-of-the-art studies have investigated how gut microbes communicate with our body systems through microbiota-derived metabolites and how they are able to modulate host physiology. There is now mounting evidence that alterations in the composition of small intestinal microbes have an association with GI dysmotility and metabolic disorders. Although treatment options for gut microbial dysbiosis are currently limited, antibiotics, fecal microbiota transplantation, probiotics, and dietary interventions are currently the best options. However, treatment with broad-spectrum antibiotics has been viewed with skepticism due to the risk of developing antibiotic resistant bacteria. Studies are warranted to elucidate the cellular and molecular pathways underlying gut microbiota-host crosstalk and for the development of a powerful platform for future therapeutic approaches. Here, we review recent literature on gut microbial alterations and/or interactions involved in the pathophysiology of GI dysmotility and metabolic disorders. (J Neurogastroenterol Motil 2021;27:19-34)
Rajan Murugan,Karuppusamy Arunachalam,Thangaraj Parimelazhagan 한국식품과학회 2012 Food Science and Biotechnology Vol.21 No.1
In the present investigation, phenolics (36.6 g gallic acid equivalents (GAE)/100 g extract), tannin (21.6 g GAE/100 g extract), and flavonoid content (67.5 g rutin equivalents/100 g extract) were found to be highest in acetone extract. Ficus (Ficus amplissima) acetone extract showed maximum antioxidant activity in phosphomolybdenum (958.8 mg ascorbic acid equivalents/g extract), DPPH (1.6μg/mL), ferric reducing antioxidant power (2,993 mmol Fe (II)/g extract), and metal chelating (39.7 mg EDTA equivalents/g extract) assays. In anti-inflammatory study,400 mg/kg acetone extract showed maximum reduction in the paw volume compare to indomethacin. GC-MS analysis indicated that bark contain rich source of non-polar compounds like Lup-20(29)-en-3-yl acetate (33.04%). Hence, Ficus can be valuable source for antioxidant and anti-inflammatory and seemed to be applicable in medicine.
Rajan John,Gaur Girwar Singh,Shanmugavel Karthik,S Adinarayanan 대한약리학회 2024 The Korean Journal of Physiology & Pharmacology Vol.28 No.3
Chronic neuropathic pain (CNP) is a complex condition often arising from neural maladaptation after nerve injury. Understanding CNP complications involves the intricate interplay between brain-heart dynamics, assessed through quantitative electroencephalogram (qEEG) and heart rate variability (HRV). However, insights into their interaction in chronic pain are limited. Resting EEG and simultaneous electrocardiogram (lead II) of the participants were recorded for qEEG and HRV analysis. Correlations between HRV and qEEG parameters were calculated and compared with age, sex, and body mass index (BMI)-matched controls. CNP patients showed reduced HRV and significant increases in qEEG power spectral densities within delta, theta, and beta frequency ranges. A positive correlation was found between low frequency/ high frequency (LF/HF) ratio in HRV analysis and theta, alpha, and beta frequency bands in qEEG among CNP patients. However, no significant correlation was observed between parasympathetic indices and theta, beta bands in qEEG within CNP group, unlike age, sex, and BMI-matched healthy controls. CNP patients display significant HRV reductions and distinctive qEEG patterns. While healthy controls exhibit significant correlations between parasympathetic HRV parameters and qEEG spectral densities, these relationships are diminished or absent in CNP individuals. LF/HF ratio, reflecting sympathovagal balance, correlates significantly with qEEG frequency bands (theta, alpha, beta), illuminating autonomic dysregulation in CNP. These findings emphasize the intricate brain-heart interplay in chronic pain, warranting further exploration.
Experimental evaluation of waste plastic oil and its blends on a single cylinder diesel engine
Rajan Kumar,M. K. Mishra,S. K. Singh,Arbind Kumar 대한기계학회 2016 JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY Vol.30 No.10
The aim of the present work to investigate the performance of oil derived from the waste plastic on diesel engine. Waste plastic fuel (WPF) is derived from the waste plastics by catalytic pyrolysis. Test were employed to completely characterize the Fuel by determining the physical, chemical and spectroscopic like FTIR , GC-MS properties of WPF and WPF-diesel blends in different proportions and to evaluate the performance and emission characteristics of these fuel and their blends on a single cylinder diesel engine and finally the results were compared with reference test fuel diesel. It is observed that the engine can operate with neat WPF and their blends without any modification and can be used as an alternative fuel for diesel engine. However, it is found that WPF10D90 (10% waste plastic oil and 90% diesel fuel) shows similar results as compare to diesel.
Rajan Varadarajan 한국마케팅과학회 2021 마케팅과학연구 Vol.31 No.2
Dr. Shelby D. Hunt is a world-renowned marketing scholar and thought leader. Over the course of his first five decades of distinguished and illustrious academic journey, he has made numerous seminal contributions to the advancement of marketing thought and practice. Hunt’s scholarly contributions have been greatly influential in shaping the content and body of knowledge in a number of substantive areas in marketing including macromarketing, marketing channels, marketing ethics, marketing theory and strategic marketing. This tribute article provides a retrospective and perspective on five of Hunt’s seminal pieces (one from each of the first five decades of Hunt’s illustrious academic journey) that have had a lasting impact on my research and teaching and undoubtedly on those of countless other marketing academics worldwide.
Rajan, Arunkumar Chitteth,Rezapour, Mohammad Reza,Yun, Jeonghun,Cho, Yeonchoo,Cho, Woo Jong,Min, Seung Kyu,Lee, Geunsik,Kim, Kwang S. American Chemical Society 2014 ACS NANO Vol.8 No.2
<P>Laser-driven molecular spectroscopy of low spatial resolution is widely used, while electronic current-driven molecular spectroscopy of atomic scale resolution has been limited because currents provide only minimal information. However, electron transmission of a graphene nanoribbon on which a molecule is adsorbed shows molecular fingerprints of Fano resonances, <I>i.e.</I>, characteristic features of frontier orbitals and conformations of physisorbed molecules. Utilizing these resonance profiles, here we demonstrate two-dimensional molecular electronics spectroscopy (2D MES). The differential conductance with respect to bias and gate voltages not only distinguishes different types of nucleobases for DNA sequencing but also recognizes methylated nucleobases which could be related to cancerous cell growth. This 2D MES could open an exciting field to recognize single molecule signatures at atomic resolution. The advantages of the 2D MES over the one-dimensional (1D) current analysis can be comparable to those of 2D NMR over 1D NMR analysis.</P><P><B>Graphic Abstract</B> <IMG SRC='http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/ancac3/2014/ancac3.2014.8.issue-2/nn4062148/production/images/medium/nn-2013-062148_0005.gif'></P><P><A href='http://pubs.acs.org/doi/suppl/10.1021/nn4062148'>ACS Electronic Supporting Info</A></P>
Rajan Gupta,Sunil Kumar Muttoo,Saibal K. Pal 한국지능시스템학회 2019 INTERNATIONAL JOURNAL of FUZZY LOGIC and INTELLIGE Vol.19 No.4
The telecenter, popularly known as the rural kiosk or common service center, is an important building block for the improvement of e-governance in developing nations as they help in better citizen engagement. Setting up of these centers at appropriate locations is a challenging task; inappropriate locations can lead to a huge loss to the government and allied stakeholders. This study proposes the use of various meta-heuristic algorithms (particle swarm optimization, bat algorithm, and ant colony optimization) for the improvement of traditional clustering approaches (K-means and fuzzy C-means) used in the facility location allocation problem and maps them for the betterment of telecenter location allocation. A dataset from the Indian region was considered for the purpose of this experiment. The performance of the algorithms when applied to traditional facility location allocation problems such as set-cover, P-median, and the P-center problem was investigated, and it was found that their efficiency improved by 20%–25% over that of existing algorithms.
Contemplating charge transport by modeling of DNA nucleobases based nano structures
Rajan Vohra,Ravinder Singh Sawhney,Kunwar Partap Singh 한국물리학회 2020 Current Applied Physics Vol.20 No.5
Electrical charge transport through two basic strands Thymine and Adenine of DNA has been analyzed using jellium model approach. The FFT-2D computations have been performed for semi empirical Extended Huckel Theory using Atomistix Tool kit to contemplate the charge transport metrics like current and conductance. We have scrutinized the behavior of the devices in the range of -2 V–2 V for a step size of 0.2 V. A prominent observation is the drop in HLGs of Adenine and Thymine, when working as device as compared to their intrinsic values and this is comparative more visible in case of Adenine. The current in the thymine based device exhibit linear increase with voltage in spite of having low conductance. Further the broader transmission peaks represent the strong coupling of electrodes to the scattering molecule (Thymine). The NDR effect of Adenine based device for higher bias can be utilized in various future electronics applications.
Regional Comprehensive Economic Partnership (RCEP) FTA
Rajan Sudesh Ratna,Jing Huang 한국경제연구학회 2016 Korea and the World Economy Vol.17 No.2
The Regional Comprehensive Economic Partnership (RCEP) is an ASEAN-led proposal for a regional free trade area between 10 ASEAN countries and ASEAN’s 6 other Free Trade Agreement (FTA) partners. The current international trade regime is now being governed by the non-tariff measures that raise the trade cost. The critical issue for market access, thus, would be as to how the reduction/elimination of non-tariff measures (NTMs) is addressed in RCEP negotiations. This paper first explores the background of RCEP, the trade and tariff profiles of RCEP members. The paper examines the overall trade cost using the ESCAP — World Bank database and then evaluates the impact of elimination of non-tariff related trade cost on intra-RCEP exports in a post FTA situation by using the gravity model. Lastly, this paper suggests some measures for effective RCEP negotiations, especially how to deal with the issues relating to non-tariff measures with a special focus on sanitary and phytosanitary, and technical barriers to trade.