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pyGWBSE:a high throughput workflow package for GW-BSE calculations

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npj Computational Materials 2023年第1期9卷 2127-2136页

作者： Tathagata Biswas Arunima k.singh Department of Physics Arizona State UniversityTempe 85287 AZUSA

We develop an open-source python workflow package,pyGWBSE to perform automated first-principles calculations within the GW-BSE(Bethe-Salpeter)***-BSE is a many body perturbation theory based approach to explore the quasiparticle(QP)and excitonic properties of *** approximation accurately predicts bandgaps of materials by overcoming the bandgap underestimation issue of the more widely used density functional theory(DFT).BSE formalism produces absorption spectra directly comparable with experimental *** package achieves complete automation of the entire multi-step GW-BSE computation,including the convergence tests of several parameters that are crucial for the accuracy of these *** is integrated with Wannier90,to generate QP bandstructures,interpolated using the maximally-localized wannier *** also enables the automated creation of databases of metadata and data,including QP and excitonic properties,which can be extremely useful for future material discovery studies in the field of ultra-wide bandgap semiconductors,electronics,photovoltaics,and photocatalysis.

关键词： automated python enable

Chemical hardness-driven interpretable machine learning approach for rapid search of photocatalysts

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npj Computational Materials 2021年第1期7卷 1850-1862页

作者： Ritesh kumar Abhishek k.singh Materials Research Centre Indian Institute of ScienceBangaloreKarnataka 560012India

Strategies combining high-throughput(HT)and machine learning(ML)to accelerate the discovery of promising new materials have garnered immense attention in recent *** knowledge of new guiding principles is usually scarce in such studies,essentially due to the‘black-box’nature of the ML ***,we devised an intuitive method of interpreting such opaque ML models through SHapley Additive exPlanations(SHAP)values and coupling them with the HT approach for finding efficient 2D watersplitting *** developed a new database of 30992D materials consisting of metals connected to six ligands in an octahedral geometry,termed as 2DO(octahedral 2D materials)*** ML models were constructed using a combination of composition and chemical hardness-based features to gain insights into the thermodynamic and overall *** importantly,it distinguished the target properties of the isocompositional 2DO materials differing in bond connectivities by combining the advantages of both elemental and structural *** interpretable ML regression,classification,and data analysis lead to a new hypothesis that the highly stable 2DO materials follow the HSAB *** most stable 2DO materials were further screened based on suitable band gaps within the visible region and band alignments with respect to standard redox potentials using the GW method,resulting in 21 potential ***,HfSe_(2)and ZrSe_(2)were found to have high solar-tohydrogen efficiencies reaching their theoretical *** proposed methodology will enable materials scientists and engineers to formulate predictive models,which will be accurate,physically interpretable,transferable,and computationally tractable.

关键词： intuitive formulate visible

Diagenesis,facies and palaeocurrent analysis of Upper Rewa Sandstone around Sagar,Central India

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Journal of Palaeogeography 2023年第4期12卷 546-563页

作者： Gaurav k.singh Ashish k.Rai Arvind k.singh Department of Applied Geology Dr.Harisingh Gour VishwavidyalayaSagar 470003Madhya PradeshIndia Geological Survey of India ShillongIndia

The stratigraphic surface represented by a major contact between the Archean Bundelkhand Granite and the extensive Proterozoic Vindhyan sediments is a regional basement cover *** crystalline—sedimentary interface reflects an intense weathering of continental crust during marine *** time-transgressive sand deposition events ***,Rewa and Bhander are mainly witnessed during the entire Vindhyan ***,the Upper Rewa Sandstone comprises one of these events in the Vindhyan *** progress has been made in interpreting these sandstones as a function of entirely marine process to a combination of tidal—fluvio—eolian *** the results have so far been attained on the basis of sedimentary facies,provenance,palaeocurrent analysis,and some of petrography.A distinct differentiation between marine and fluvial components of the Upper Rewa Sandstone still remains ***,we use diagenesis as a parameter for the first time along with facies and palaeocurrent analysis to acquire a clear comprehension of marine-and fluvial-dominated *** present study spans 27 square kilometer area covering 15 stratigraphic sections with a collection of 571directional data from the facies specific sedimentary structures,and 28 samples obtained for the thin section *** lower unit of the Upper Rewa Sandstone shows facies association typical of tidal environment,along with polymodal *** rocks are well sorted and dominantly lithified by authigenic *** development of a complex of syntaxial,passive pore fills,and grain replacive cements reflect normally pressured nature of the lower unit *** upper unit of the Upper Rewa Sandstone however,reveals a facies pattern resembling fluvial processes and unimodal palaeocurrent *** exhibit poor sorting,siliceous,and ferruginous matrix,and development of intense ***,pressure solution is a dominant mode of l

关键词： Palaeocurrent Diagenesis Facies Upper Rewa Sandstone Vindhyan Basin

Excitonic effects in absorption spectra of carbon dioxide reduction photocatalysts

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npj Computational Materials 2021年第1期7卷 1752-1761页

作者： Tathagata Biswas Arunima k.singh Department of Physics Arizona State UniversityTempeAZ 85287USA

The formation and disassociation of excitons play a crucial role in any photovoltaic or photocatalytic ***,excitonic effects are seldom considered in materials discovery studies due to the monumental computational cost associated with the examination of these ***,we study the excitonic properties of nearly 50 photocatalysts using state-of-the-art Bethe–Salpeter ***~50 materials were recently recognized as promising photocatalysts for CO_(2) reduction through a data-driven screening of 68,860 ***,we propose three screening criteria based on the optical properties of these materials,taking excitonic effects into account,to further down select six ***,we study the correlation between the exciton binding energies obtained from the Bethe–Salpeter formalism and those obtained from the computationally much lessexpensive Wannier–Mott model for these chemically diverse~50 *** work presents a paradigm towards the inclusion of excitonic effects in future materials discovery for solar-energy harvesting applications.

关键词： materials properties dioxide

Inflammation and retinal degenerative diseases

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Neural Regeneration Research 2023年第3期18卷 513-518页

作者： Geetika kaur Nikhlesh k.singh Integrative Biosciences Center Wayne State UniversityDetroitMIUSA Department of Ophthalmology Visual and Anatomical SciencesWayne State University School of MedicineDetroitMIUSA

Vision is an ability that depends on the precise structure and functioning of the *** kind of stress or injury can disrupt the retinal architecture and leads to vision impairment,vision loss,and *** system and immune response function maintain homeostasis in the *** genetic,metabolic,and environmental factors may alter retinal homeostasis,and these events may initiate various inflammatory *** prolonged inflammatory state may contribute to the initiation and development of retinal disorders such as glaucoma,age-related macular degeneration,diabetic retinopathy,and retinitis pigmentosa,which pose a threat to *** the current review,we attempted to provide sufficient evidence on the role of inflammation in these retinal ***,this review paves the way to focus on therapeutic targets of the disease,which are found to be promising.

关键词： age-related macular degeneration diabetic retinopathy glaucoma retina retinal degeneration retinitis pigmentosa

RBFOX2: a key factor in suppressing PDAC metastasis through regulation of alternative splicing events

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Signal Transduction and Targeted Therapy 2023年第10期8卷 4431-4432页

作者： Laura Urbach Shiv k.singh Department of Gastroenterology Gastrointestinal Oncology and EndocrinologyUniversity Medical Center GottingenGottingenGermany Clinical Research Unit 5002 KFO5002University Medical Center GöttingenGottingenGermany

A new study published in Nature by Jbara et *** identified the splicing factor“RBFOX2,”which halts metastatic spread of pancreatic ductal adenocarcinoma(PDAC)through regulating alternative splicing events.1 The results of the study provide new insights into the molecular mechanisms underlying the start of metastatic spread of PDAC *** study also indicates that pathways involved in splicing modulation could be targeted for potential therapeutic interventions in an advanced-stage PDAC.

关键词： metastasis al. metastatic

Crop productivity,soil health,and energy dynamics of Indian Himalayan intensified organic maize-based systems

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International Soil and Water Conservation Research 2021年第2期9卷 260-270页

作者： Raghavendra singh Subhash Babu R.k.Avasthe Gulab singh Yadav anup Das k.P.Mohapatra Amit kumar Vinod k.singh Puran Chandra ICAR-National Organic Farming Research Institute GangtokSikkim737102India Division of Agronomy ICAR-Indian Agricultural Research InstituteNew Delhi110012India ICAR Research Complex for NEH Region Tripura CentreLembucherraTripura799210India ICAR-National Bureau of Plant Genetic Resources New Delhi110012India

The sustainability of prevailing maize-fallow system in rainfed ecosystems of the Eastern Himalayan region(EHR)of India is often questioned due to poor economic return and negative impact on soil ***,the six cropping systems,maize-fallow(M-F),maize t cowpea-rapeseed(M t C-Rs),maize t cowpea-buckwheat(M t C-Bw),maize t cowpea-barley(M t CeB),maize t cowpea-garden pea(M t C-GP)and maize t cowpeaerajmash(M t C-R)in the main plot and three soil moisture conservation measures,no-mulch(NM),maize stover mulch(MSM)and maize stover t weed biomass mulch(MSM t WBM)in sub-plot were evaluated for four consecutive years(2014-18)at a Research Farm in fixed plot *** indicated that cowpea co-culture with maize and inclusion of winter crop increased maize yield by 6.2e23.5%over *** the systems,the M t C-GP recorded the highest crop *** residual effect of MSM t WBM increased maize grain yield by 19.1%over *** of maize t cowpea-winter crops significantly improved the available N(3.2e12.9%),P(3.6 e12.7%),k(1.9e26.3%),organic carbon(9.2e16.8%),microbial biomass carbon-MBC(15.2e43.9%)and dehydrogenases-DHA(17.2e42.3%)in soil at 0e15 cm depth as compared to *** M t C-GP also recorded maximum net return(US$2460 ha1),benefit:cost(B:C)ratio(2.86)and energy use efficiency(7.9%).The MSM t WBM recorded higher net return(US$1680 ha1)and B:C ratio(2.46)over ***,cowpea t maize-garden pea(M t C-GP)along with the application of MSM t WBM is a sustainable production practice to intensify the organically managed maize-fallow system in rainfed regions of the EHR of India and other similar ecosystems.

关键词： Crop intensification Energy productivity Gross return Soil health Water productivity

kinetic Energy Recovery from the Chimney Flue Gases Using Ducted Turbine System

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Chinese Journal of Mechanical Engineering 2017年第2期30卷 472-482页

作者： Harjeet S.Mann Pradeep k.singh Department of Mechanical Engineering Sant LongowalInstitute of Engineering and TechnologyLongowalPunjab 148106India

An innovative idea of extracting kinetic energy from man-made wind resources using ducted turbine system for on-site power generation is introduced in this paper. A horizontal axis ducted turbine is attached to the top of the chimney to harness the kinetic energy of flue gases for producing electricity. The turbine system is positioned beyond the chimney outlet, to avoid any negative impact on the chimney performance. The convergentdivergent duct causes increase in the flue gas velocity and hence enhances the performance of the turbine. It also acts as a safety cover to the energy recovery system. The results from the CFD based simulation analysis indicate that sig- nificant power 34 kW can be harnessed from the chimney exhaust. The effect of airfoils NACA4412 and NACA4416 and the diffuser angle on the power extraction by the energy recovery system using a 6-bladed ducted turbine has been studied with the CFD simulation. It is observed that the average flue gas velocity in the duct section at the throat is approximately twice that of the inlet velocity, whereas maximum velocity achieved is 2.6 times the inlet velocity. The simulated results show that about power may be extracted from the chimney flue gases of 660 MW power plant. The system can be retrofitted to existing chimneys of thermal power plants, refineries and other industries.

关键词： Chimney flue gases Energy recovery system ·kinetic energy Ducted turbine CFD

Evidence that cultural food practices of Adi women in Arunachal Pradesh,India,improve social-ecological resilience:insights for Sustainable Development Goals

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Ecological Processes 2020年第1期9卷 327-345页

作者： Ranjay k.singh Arvind kumar Anshuman singh Poonam singhal College of Horticulture and Forestry Central Agricultural UniversityPasighatArunachal Pradesh 791102India ICAR-Central Soil Salinity Research Institute KarnalHaryana 132001India University of Hyderabad HyderabadTelanganaIndia

Introduction:Sustainable use of biocultural diversity can help achieve Sustainable Development Goals(SDGs)in many *** tribal communities of bio-culturally rich Northeastern India rely heavily on local food resources and knowledge for livelihood *** this study with Adi women of East Siang district,Arunachal Pradesh,India,we aimed to understand(i)access and use patterns for biocultural plants and animal species from diverse ecosystems and(ii)species diversity and conservation strategies deployed by *** employed a novel participatory approach called“recipe contest”to mobilize Adi women from 15 randomly selected remote and transitional *** collected through interviews,focus group discussions and transect walks from 75 women,were analyzed using qualitative and quantitative ***:We found that traditional local food was linked intricately with women’s knowledge,access patterns,and socio-cultural *** an end-user perspective,remote Adi villages had more widespread use of plant species(14 as food;34 as food-cum-ethnomedicine and 13 as income-generating species)and animal(17)as food in remote than in transitional ***,there were significant differences(pknowledge and institutions and varying with social systems,to conserve their key local *** correlations(r=0.63 to 0.92)were seen between conservation and use of food and animal *** knowledge on these aspects was linked intricately to the socio-cultural milieu and is transmitted inter-generationa

关键词： Adi women Arunachal Pradesh Conservation Diverse ecosystems SDGs Traditional food species