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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

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

Target-based anticancer indole derivatives and insight into structure-activity relationship:A mechanistic review update(2018—2021)

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Acta Pharmaceutica Sinica B 2022年第7期12卷 3006-3027页

作者： Ashima Dhiman Rupam Sharma Rajesh k.singh Department of Pharmaceutical Chemistry Shivalik College of PharmacyIKG Punjab Technical UniversityJalandhar 140126India

Cancer,which is the uncontrolled growth of cells,is the second leading cause of death after heart *** drugs,especially to specific genes and proteins involved in growth and survival of cancer cells,is the prime need of research *** moiety,which is a combination of aromatic-heterocyclic compounds,is a constructive scaffold for the development of novel *** to its bioavailability,high unique chemical properties and significant pharmacological behaviours,indole is considered as the most inquisitive scaffold for anticancer drug *** is illustrated by the fact that the *** and Drug Administration(FDA)has recently approved several indole-based anticancer agents such as panobinostat,alectinib,sunitinib,osimertinib,anlotinib and nintedanib for clinical ***,hundreds of studies on the synthesis and activity of the indole ring have been published in the last three *** into account the facts stated above,we have presented the most recent advances in medicinal chemistry of indole derivatives,encompassing hot articles published between 2018and 2021 in anticancer drug *** recent advances made towards the synthesis of promising indole-based anticancer compounds that may act via various targets such as topoisomerase,tubulin,apoptosis,aromatase,kinases,etc.,have been *** review also summarizes some of the recent efficient green chemical synthesis for indole rings using various catalysts for the period during 2018—*** review also covers the synthesis,structure-activity relationship,and mechanism by which these leads have demonstrated improved and promising anticancer *** molecules under clinical and preclinical stages are classified into groups based on their cancer targets and presented in tabular form,along with their mechanism of *** goal of this review article is to point the way for medicinal chemists to design and develop effective indole-based anticancer agents.

关键词： Indole Synthesis Anticancer Structure-activity relationship Topoisomerase Apoptosis Aromatase inhibitors Tubulin inhibitors

Physical and biochemical changes in ultra-rapid air chilled broiler muscle and quality of marinated chicken breast filets

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Food Bioscience 2022年第2期46卷 315-320页

作者： Rakesh k.singh Neeraj Sharma Department of Food Science and Technology University of Georgia100 Cedar StreetFood Science BuildingAthensGA30602USA

The effect of ultra-rapid chilling in air at-20℃ over water-immersion chilling on broiler carcasses was investigated for physical and biochemical ***-eight eviscerated carcasses were divided into two groups,one group were subjected to air chilling and other to water-immersion chilling,and samples were drawn at time periods of 1,3 and 24 h post-chill to analyze for pH,ratios of adenine:inosine nucleotide(R-values),expressible moisture,cook yield,tenderness and ***-rapid air chilled carcasses showed significant differences(Pk yield at chosen post-chill time intervals over the carcasses chilled using water-immersion *** was concluded that air chilled carcasses had higher pH and expressible moisture,but the R-values,and shear values did not show significant differences,and only slight difference in color of carcasses processed by the two chilling *** a separate experiment with 108 commercially processed carcasses,quality attributes of pre-rigor marinated breast filets were studied after subjecting the carcasses to air chilling and water-immersion *** filets from air and water chilled carcass aged for 1,3,and 24 h were tumble marinated for 25 min in a Sodium Tri Polyphosphate(STPP)and NaCl solution with different pick up levels of 10,15 and 20%.After measuring marinade absorption,filets were aged at 2℃ for 24 *** differences were observed between the air and water chilling treatments in terms of marinade retention at different marinade target levels(10,15 and 20%)and time intervals(24,27 and 47 h)but cook yield of air chilled marinated fillet was *** conclusion,processors using further-processing operations that debone meat may find that AC to be more suitable alternative for cooling poultry carcasses because fillet color,marination yield,and tenderness were not affected,but cook yield was improved.

关键词： Air chilling Poultry Fillet Chicken meat Marination