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High-throughput calculations of charged point defect properties with semi-local density functional theory— performance benchmarks for materials screening applications

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npj Computational Materials 2023年第1期9卷 1628-1639页

作者： danny Broberg Kyle Bystrom Shivani srivastava diana dahliah Benjamin A.d.Williamson Leigh Weston david O.Scanlon Gian-Marco Rignanese Shyam dwaraknath Joel Varley Kristin A.Persson Mark Asta Geoffroy Hautier Materials Sciences division Lawrence Berkeley National Laboratory1 Cyclotron RoadBerkeleyCA 94720USA department of Materials Science and Engineering University of CaliforniaBerkeleyCA 94720USA John A.Paulson School of Engineering and Applied Sciences Harvard UniversityCambridgeMA 02138USA department of Physics An-Najah National UniversityNablusPalestine Institute of Condensed Matter and Nanosciences UniversitéCatholique de LouvainChemin desÉtoiles 8B-1348 Louvain-la-NeuveBelgium department of Materials Science and Engineering NTNU Norwegian University of Science and TechnologyTrondheimNorway Energy Technologies Area Lawrence Berkeley National Laboratory1 Cyclotron RoadBerkeleyCA 94720USA department of Chemistry University College London20 Gordon StreetLondon WC1H 0AJUK Thomas Young Centre University College LondonGower StreetLondon WC1E 6BTUK diamond Light Source Ltd. Diamond HouseHarwell Science and Innovation CampusDidcotOxfordshire OX110DEUK Lawrence Livermore National Laboratory LivermoreCA 94550USA Molecular Foundry Lawrence Berkeley National Laboratory1 Cyclotron RoadBerkeleyCA 94720USA Thayer School of Engineering Dartmouth CollegeHanoverNH 03755USA

Calculations of point defect energetics with density Functional Theory(dFT)can provide valuable insight into several optoelectronic,thermodynamic,and kinetic *** calculations commonly use methods ranging from semi-local functionals with a-posteriori corrections to more computationally intensive hybrid functional *** applications of dFT-based high-throughput computation for data-driven materials discovery,point defect properties are of interest,yet are currently excluded from available materials *** work presents a benchmark analysis of automated,semi-local point defect calculations with a-posteriori corrections,compared to 245“gold standard”hybrid calculations previously *** consider three different a-posteriori correction sets implemented in an automated workflow,and evaluate the qualitative and quantitative differences among four different categories of defect information:thermodynamic transition levels,formation energies,Fermi levels,and dopability *** highlight qualitative information that can be extracted from high-throughput calculations based on semi-local dFT methods,while also demonstrating the limits of quantitative accuracy.

关键词： properties defect correction

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detection of Leptospirosis Bacteria in Rodent Urine by Surface Plasmon Resonance Sensor Using Graphene

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Photonic Sensors 2021年第3期11卷 305-313页

作者： Surjeet Raikwar Y.K.Prajapati d.K.srivastava J.B.Maurya J.P.Saini department of Electronics and Communication Engineering Bundelkhand Institute of Engineering and TechnologyJhansiUttar Pradesh284128India department of Electronics and Communication Engineering Motilal Nehru National Institute of Technology AllahabadPrayagrajUttar Pradesh211004India Netaji Subhas University of Technology DwarkaNew Delhi110078India

In this paper, a graphene-coated surface plasmon resonance sensor is designed for the examination of Rodent urine which is responsible for Leptospirosis bacteria. Rodent urine is considered as sensing medium. Graphene surface is activated by phosphate-buffered saline solution for better attachment of Leptospirosis bacteria on its surface. Oliguria and Polyuria are the Rodent urine with high and low concentrations of Leptospirosis bacteria, respectively. The transfer matrix method is used for the formulation of reflection intensity of p-polarized light. The reflectance curves for angular interrogation are plotted and the results are obtained in terms of sensitivity, detection accuracy, and quality factor. The significantly high sensitivity and detection accuracy for Oliguria distinguishes it from Polyuria having lower sensitivity.

关键词： Surface plasmon resonance sensor active metal layer Leptospirosis bacteria

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degradation of Lindane (γ-HCH) in a Mollisol as Effected by different Soil Amendments

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Journal of Environmental Protection 2011年第9期2卷 1207-1210页

作者： Gunjan Bhatia Anjana srivastava Prakash Chandra srivastava 不详

Soil amendments play an important role in management of pesticide residues. In this study, incubation experiment was conducted using the surface (0 - 15 cm) sample of a mollisol supplied with different soil amendments (farmyard manure, cow-dung slurry, pyrite and gypsum) to investigate the effect of amendments on the dissipation of lindane in mollisols. dissipation of lindane in soil was studied at eight consecutive samplings (0, 1, 3, 5, 7, 10, 15 and 30 d). The results indicated that soil amendments could promote the degradation of lindane in soil. After 30 d of incubation 79% degradation was observed in the untreated soil (without any amendment) whereas, in the case of farmyard manure and cow-dung slurry amended soils, 83% and 91% degradation was observed, respectively. The pyrite and gypsum amendments also enhanced the degradation of lindane in soils, but the effect was less pronounced as compared to the organic amendments. Enhanced degradation in soil treated with organic amendments could be attributed to stimulated microbial activity after the addition of organic amendments. These addition, under different soil management conditions, minimize the persistence of lindane and consequently the risk of leaching and seepage into aquifers.

关键词： Lindane Amendment Soil Residue degradation

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CddITA-Based Voltage-Mode First Order All Pass Filter Configuration

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Circuits and Systems 2015年第11期6卷 252-256页

作者： dinesh Prasad Kuldeep Panwar d. R. Bhaskar Mayank srivastava department of Electronics and Communication Engineering Faculty of Engineering and Technology Jamia Millia Islamia New Delhi India department of Electronics and Communication HMRITM Delhi India department of Electronics and Communication Engineering Amity University Uttar Pradesh Noida India

This realization of a voltage-mode first order voltage-mode all pass filter (VM-APF) employing single current differencing differential input transconductance amplifier (CddITA) as active component is presented. The proposed configuration employs one CddITA along with two resistors and one grounded capacitor. The pole frequency and phase shift of proposed VM-APF are electronically tunable by transconductance of CddITA. The proposed circuit is verified by SPICE simulations.

关键词： CddITA All Pass Filter First Order

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用于固态照明的Mn^4+离子光谱学

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发光学报 2020年第9期41卷 1011-1029页

作者： BRIK Mikhail G 马崇庚 srivastava Alok M PIASECKI Michal 重庆邮电大学理学院&“重庆邮电大学-伦敦布鲁内尔大学”交叉创新研究院重庆400065 塔尔图大学物理所爱沙尼亚塔尔图50411 琴斯托霍瓦师范大学物理所波兰琴斯托霍瓦42200 戴恩特里公司通用电气顾问部美国克利夫兰44110 东欧国立大学固态物理系乌克兰卢茨克43025

Mn^4+离子激活的荧光粉在固态照明领域作为红光发射的热点载体正日益受到关注。我们针对当前研究热度撰写了Mn^4+离子光谱学的回顾,并在回顾中聚焦了许多对红色荧光粉商业研制有价值的重要基础研究点。这些研究点涵盖了如何理解自由和... 详细信息

Mn^4+离子激活的荧光粉在固态照明领域作为红光发射的热点载体正日益受到关注。我们针对当前研究热度撰写了Mn^4+离子光谱学的回顾,并在回顾中聚焦了许多对红色荧光粉商业研制有价值的重要基础研究点。这些研究点涵盖了如何理解自由和晶场状态下Mn^4+离子的能级结构以及Mn^4+发射波长对基质的依赖关系。此外,我们就如何实验调控Mn^4+离子掺杂型荧光粉的发射波长和发光强度给出了许多实际可行的建议。更为重要的是,我们收集并讨论了100多种荧光粉基质中Mn^4+离子光谱学参数,对它们的理解将会为未来Mn^4+掺杂型红色荧光粉的实验开发奠定基础。

关键词： Mn^4+离子红色荧光粉白光LEd

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Movement Patterns of Metallic Particles in a Single Phase Gas Insulated Busduct with Superimposed Lightning and Switching Impulses

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高电压技术 2008年第12期34卷 2642-2647页

作者： M. Venu Gopala Rao J. Amarnath G.V. Nagesh Kumar S. Kamakshaiah K. d. srivastava QIS College of Engineering and Technology Ongole 523272 Andhra Pradesh India College of Engineering Jawaharlal Nehru Technological University Kuktrtpally Hyderabad 500085 Andhra Pradesh India Vignan's Institute of Information Technology Visakhapatnam 530046 Andhra Pradesh India C. V. R. College of Engineering Hyderabad Andhra Pradesh India University of British Colombia Vancouver B. C. V6T 1Z4 Canada

Transient over voltages due to lightning and switching surges cause steep build-up of voltage on transmission lines and other electrical apparatus,like circuit breakers,transformers,insulators *** it is necessary for the GIS also to withstand such voltages without breakdown of *** system has to be tested under these *** the GIS system operates on power *** Impulse Voltage of 1050 kV and Switching Impulse Voltage of 750 kV superimposed on Power frequency voltages of 75 kV,100 kV and 132 kV are applied to Single Phase Gas Insulated Busduct and the maximum movement of Aluminum,Copper and Silver particles is *** movement patterns are also determined with and without Monte Carlo Simulation for movement of particle in axial and radial *** results show that there is a sudden jump in the movement at the application of impulse on sine *** is because of high magnitude voltage of 1050 kV during 1.2/50 μ*** movement patterns of reduced maximum movement is observed for Switching Impulse superimposed on sine *** results are presented and analyzed.

关键词：重复雷击金属微粒运动形态气相绝缘站粒子污染物

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A Stereochemically-Bent <i>β</i>-Hairpin: Scrutiny of Folding by Comparing a Heteropolypeptide and Cognate Oligoalanine

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Open Journal of Physical Chemistry 2014年第3期4卷 81-97页

作者： Kinshuk Raj srivastava Susheel durani department of Chemistry Indian Institute of Technology Bombay Mumbai India department of Physics and Astronomy Michigan State University East Lansing USA

A poly-L β-hairpin bent stereochemically as a boat-shaped protein of mixed-L,d structure is scrutinized in basis of ordering as minimum of energy specific for its sequenceand solvent. The model suitable for the scrutiny is accomplished by design. A terminally-blocked oligoalanine is nucleated overdPro6-Gly7 and dPro6-LAsp7 dipeptide structures as a twelve-residue β-hairpin and bent stereochemically as a boat-shaped fold. The structure is inverse designed with side chains suitable to bind substrate p-nitophenyl phosphate, a surrogate substrate of acetyl choline and CO2. The designed sequences were proven by spectroscopy and molecular dynamics to order with solvent effects of water and display high binding affinity for the substrate. One of the proteins and a cognate oligoalanine are evolved with molecular dynamics to equilibrium in a solvent bath of water. Molecular dynamics studies establish that heteropolypeptide well ordered as β-hairpin fold and cognate oligoalanine as an ensemble of hairpin-like folds in water. The ordering of cognate oligoalanine as ensembles of hairpin-like folds manifests combined role of water as strong dielectric and weak dipolar solvent of peptides. The roles of stereochemistry and chemical details of sequence in defining polypeptides as energy minima under specific effect of solvent are illuminated and have been discussed.

关键词： Protein Folding Protein Stereochemistry β-Hairpin Polyalanine Model Solvent Effects

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Tropical cyclone track and intensity prediction skill of GFS model over NIO during 2019&2020

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Tropical Cyclone Research and Review 2022年第1期11卷 36-49页

作者： Ch.Sridevi d.R.Pattanaik A.K.das Akhil srivastava V.R.durai C.J.Johny Medha deshpande P.Suneetha Radhika Kanase India Meteorological department Numerical Weather Prediction DivisionLodhi RoadNew Delhi110003India Indian Institute of Tropical Meteorology MoESPune411008India dept of Meteorology and Oceanography Andhra UniversityVisakhapatnamAndhra Pradesh530003India

The Tropical Cyclone(TC)track prediction using different NWP models and its verification is the critical task to provide prior knowledge about the model errors,which is beneficial for giving the model guidance-based real-time cyclone warning *** study has attempted to verify the Global Forecast System(GFS)model forecasted tropical cyclone track and intensity over the North Indian Ocean(NIO)for the years 2019 and *** is one of the operational models in the India Meteorological department(IMd),which provides the medium-range weather forecast up to 10 *** forecasted tracks from the GFS forecast are obtained using a vortex tracker developed by Geophysical Fluid dynamics Laboratory(GFdL).A total of 13 tropical cyclones formed over the North Indian Ocean,eight during 2019 and five in 2020 have been considered in this *** accuracy of the model predicted tracks and intensity is verified for five days forecasts(120 h)at 6-h intervals;the track errors are verified in terms of direct Position Error(dPE),Along Track Error(ATE)and Cross-Track Error(CTE).The annual mean dPE over NIO during 2019(51–331 km)is lower than 2020(82–359 km),and the dPE is less than 150 km up to 66 h during 2019 and 48 h during *** positive ATE(76–332 km)indicates the predicted track movement is faster than the observed track during both *** positive CTE values for most forecast lead times suggest that the predicted track is towards the right side of the observed track during both *** cyclone Intensity forecast for the maximum sustained wind speed(Max WS)and central mean sea level pressure(MSLP)are verified in terms of mean error(ME)and root mean square error(RMSE).The errors are lead time ***,most of the time model under-predicted the cyclone intensity during both ***,there is a significant variance in track and intensity errors from the cyclone to cyclone and Bay of Bengal basin to the Arabian Sea basin.

关键词： Tropical cyclone Track prediction GFS NWP Global model GFdL

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Newer perspectives of coronary artery disease in young

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World Journal of Cardiology 2016年第12期8卷 728-734页

作者： Amitesh Aggarwal Saurabh srivastava M Velmurugan department of Medicine University College of Medical Sciences and GTB Hospital department of Medicine School of Medical Sciences and ResearchSharda University

Coronary artery disease(CAd) occurring in less than 45 years of age is termed as young *** studies show a prevalence of 1.2% of CAd cases in this age *** wise south Asians especially Indians are more vulnerable to have CAd in young age group with a prevalence of 5% to 10%.Conventional risk factors such as smoking,diabetes,hypertension,obesity and family history seems to be as important as in older CAd *** the prevalence of these risk factors seems to vary in younger *** far the most commonly associated risk factor is smoking in young *** genes associated with lipoprotein metabolism are now found to be associated with young CAd like cholesterol ester transfer protein(CETP) gene,hepatic lipase gene,lipoprotein lipase gene,apo A1 gene,apo E gene and apo *** such as lipoprotein(a),fibrinogen,d-dimer,serum Wnt,gamma glutamyl transferase,vitamin d2 and osteocalcin are seems to be associated with premature CAd in some newer *** general CAd in young has better prognosis than older *** terms of prognosis two risk factors obesity and current smoking are associated with poorer *** studies shows predominance of single vessel disease in young CAd *** CAd in older person primary and secondary prevention plays an important role in prevention of new and further coronary events.

关键词： Young Coronary artery disease Risk factors Epidemiological trends Prognosis

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Characterization, XPS and Toxicological Study of Organothallium (III) Compounds with Schiff Base Ligands

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Crystal Structure Theory and Applications 2012年第3期1卷 97-99页

作者： Gyanendra Kumar Gaur Shekhar srivastava Scientific Officer Forensic Science Laboratory Gwalior India

Many Organothallium Compounds have been used in medicine, industry and antibacterial activity. Optical properties are among the most fascinating and useful properties of many complexes and have been extensively studied using a variety of optical spectroscopic techniques. A basic understanding of the optical properties and related spectroscopic techniques is essential for characterization about semiconductors, insulators or metal. Optical properties are related to other properties and functionalities (e.g. electronic, magnetic, and thermal) that are of fundamental importance to many technological applications, such as energy conversion, chemical analysis, biomedicine, opto-electronics, communication, and radiation detection. The fundamental importance of Thallium is the ability to accept electrons due to empty d-orbitals and thus establish additional bonds (σ bond and π bond) in chemistry. The Thallium metal, which has outer electronic configuration 6 s2, 6 p1 shows oxidation states of Thallium (III) and Thallium (I). This research paper explains that Thallium (III) and Thallium (I) accepts lone pairs from various bi-dentate tetra-dentate Schiff base ligands due to p-orbital and vacant d-orbital. This research paper explains the Characterization, XPS and Toxicological Study of Or- ganothallium (III) Compounds with Schiff base ligands by physiochemical technique. X-Ray photoelectron spectrogra- phy (XPS) study of Thallium (III) complexes with Schiff Base ligands also reported in this paper. XPS study shows a single symmetrical peak without any splitting in photoelectron peak, which confirms diamagnetic nature of all prepared molecular adducts. All prepared complexes with Schiff base ligands show toxicological effect.

关键词： Oxidation Ligand diamagnetic Organothallium Compound Molecular Adducts

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