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QM/MM Based Study of Electronic Structure of Platinum Dihalides

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Open Journal of Applied Sciences 2025年第1期15卷 305-328页

作者： Anil kumar soni Swati Vishnu kumar Sahu Department of Chemistry Shia Post Graduate College Lucknow India Academy of Scientific and Innovative Research NPL Chemical and Food BND Division CSIR-National Physical Laboratory New Delhi India Department of Chemistry Maharani Lal Kunwari Post Graduate College Balrmpur India

In this research work, atomic and molecular orbitals based analysis has been made to see electronic structure of platinum halides (platinum dichloride, platinum dibromide, platinum diiodide and platinum difluride). The geometry optimization and three dimensional (3D) modeling of the above mentioned species have been made on CAChe pro software. The results show: (i) The involvement of three p atomic orbitals is negligible as their summation values are very low in comparison to d orbital and considerably low with respect to s orbital. (ii) The study well support the Landis concepts of sdn-hybridation (here n = 1) as bond angle and contributions of s-orbital and d-orbital of Pt(II) are maximum with negligible contribution of p-orbitals. (iii) These halides also support the cloud-expanding effect with experimental data and also follow the nephelauxetic effect. The result is in good agreement with experiment results that covalent character increases in the order: PtI2 > PtBr2 > PtCl2 > PtF2. (iv) And thus the study will help to fine tune the existing complexes of these halides.

关键词： Platinum Dhalides Mulliken Population Analysis sd-Hybridization Molecular Orbital Diagram

Perioperative neurocognitive dysfunction and role of dexmedetomidine in radical colon cancer surgery in elderly patients

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World Journal of Gastrointestinal Surgery 2025年第3期17卷 6-13页

作者： Chandra K Pandey abhishek kumar Department of Anaesthesiology Medanta Hospital LucknowLucknow 226030Uttar PradeshIndia Department of Anaesthesia King George Medical UniversityLucknow 226003Uttar PradeshIndia

This article explored the application of dexmedetomidine(Dex),a highly selective alpha-2 agonist,in managing postoperative cognitive dysfunction(POCD)in elderly patients undergoing radical colon cancer *** is associated with a progressive decline in physiological functions and an increased risk of adverse surgical outcomes,including POCD,which encompasses many neurocognitive disorders that manifest during the perioperative *** aging population is at a higher risk for POCD,which can lead to prolonged hospital stays,delayed recovery,and increased healthcare *** has neuroprotective,opioid-sparing,and sympatholytic properties,which reduces the incidence and severity of *** was introduced for sedation in patients receiving mechanical ventilation but has since been adopted in anesthesia due to its multifaceted *** appli-cation extends to sedation,analgesia,maintenance of anesthesia,and controlling *** neuroprotective and anti-inflammatory effects have been explored in managing *** article discussed the broad range of patient and procedure-related risk factors for *** identification and intervention are crucial to prevent the progression of POCD,which can have severe physical,psychological,and economic *** article underscored the importance of a mul-tidisciplinary approach in managing POCD,involving the optimization of comor-bidities,depth of anesthesia monitoring,hemodynamic stability,and cerebral oxygenation monitoring.

关键词： Colon cancer Dexmedetomidine General anesthesia Elderly Radical colon cancer surgery Cognitive function

Sepsis in liver failure patients:Diagnostic challenges and recent advancements

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World Journal of Critical Care Medicine 2025年第2期14卷 7-17页

作者： Ramesh kumar abhishek kumar Sudhir kumar Department of Gastroenterology All India Institute of Medical SciencesPatna 801507BiharIndia

Acute liver failure(ALF)and acute-on-chronic LF(ACLF)are prevalent hepatic emergencies characterized by an increased susceptibility to bacterial infections(BI),despite significant systemic *** indicates that 30%–80%of ALF patients and 55%–81%of ACLF patients develop BI,attributed to immu-nological *** sepsis in these patients is associated with adverse clinical outcomes,including prolonged hospitalization and increased *** detection of bacterial sepsis is critical;however,distinguishing between sterile systemic inflammation and sepsis poses a significant challenge due to the overlapping clinical presentations of LF and *** sepsis biomarkers,such as procalcitonin and C-reactive protein,have shown limited utility in LF patients due to inconsistent *** contrast,novel biomarkers like presepsin and sTREM-1 have demonstrated promising discrim-inatory performance in this population,pending further ***,emerging research highlights the potential of machine learning-based approaches to enhance sepsis detection and *** preliminary findings are encouraging,further studies are necessary to validate these results across diverse patient cohorts,including those with *** article provides a compre-hensive review of the magnitude,impact,and diagnostic challenges associated with BI in LF patients,focusing on novel advancements in early sepsis detection and characterization.

关键词： Liver failure Sepsis Bacterial infection Acute liver failure Acute-on-chronic liver failure

Rare-Earth based magnesium alloys as a potential biomaterial for the future

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Journal of Magnesium and Alloys 2024年第10期12卷 3841-3897页

作者： abhishek kumar Amit Choudhari Ashish kumar Gupta Avinash kumar J.Mike Walker’66 Department of Mechanical Engineering Texas A&M UniversityCollege StationTX 77840USA Department of Mechanical Engineering Cleveland State UniversityClevelandOH 44115USA School of Mechanical and Aerospace Engineering Oklahoma State UniversityStillwaterOK 74078USA Department of Mechanical Engineering Stanford UniversityStanfordCA 94305USA Department of Mechanical Engineering Indian Institute of Information TechnologyDesign and ManufacturingKancheepuramChennaiTamil Nadu 600127India

Magnesium(Mg)is renowned for its unique combination of low weight,high strength-to-weight ratio,biocompatibility,and natural abundance,positioning it as an ideal candidate for biodegradable implants in *** these advantageous properties,challenges such as poor formability and susceptibility to corrosion have restricted its broader *** review critically addresses these limitations by delving into Mg’s biodegradation mechanisms and the various degradation modes activated by different physiological *** is placed on understanding these processes to optimize Mg’s utility as a ***,the transformative potential of integrating rare-earth(RE)elements into Mg alloys is *** elements significantly refine the microstructure,enhance mechanical properties,and improve corrosion resistance,effectively mitigating some of Mg’s inherent *** earth elements(REEs)significantly improve the mechanical properties of magnesium *** and lanthanum form protective oxide layers,reducing *** prevents hydrogen embrittlement,while yttrium refines grain *** combination of REEs offers a diverse range of properties,including enhanced strength,creep resistance,high-temperature performance,corrosion resistance,ductility,and *** versatility allows for tailored alloy selection for specific *** review also assesses the effects of various RE elements on biodegradability,cytotoxicity,and biological interaction,which are crucial for medical ***,the innovative realm of additive manufacturing(AM)is investigated to develop efficient Mg-RE-based biomedical implants,enabling the precise customization of implants to meet individual patient *** a comprehensive evaluation of the latest research,this study projects the promising future of Mg-RE alloys as groundbreaking biomaterials poised to redefine medical implant technology with their superior

关键词： In vitro In vivo Implant Biocompatibility Mg-RE alloy Additive manufacturing.

Determinants of plant species richness along elevational gradients:insights with climate,energy and water-energy dynamics

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生态过程（英文） 2024年第4期13卷 362-381页

作者： abhishek kumar Meenu Patil Pardeep kumar Anand Narain Singh Soil Ecosystem and Restoration Ecology Lab Department of BotanyPanjab UniversityChandigarh 160014India

Background Understanding the patterns and processes of species distributions has long remained a central focus of biogeographical and ecological *** the evidence for elevational patterns in species richness is widespread,our understanding of underlying causes and mechanisms remains ***,this study aimed to entangle the influence of environmental variables on plant species richness along elevational gradients in the Western Himalayas.Methods We compiled elevational distribution for about 1150 vascular plants using the published literature and available *** species richness was estimated in 100-m elevational bands using the range interpola-tion *** used the generalised linear model and structural equation modelling(SEM)framework to identify the direct and indirect effects of climatic factors on species richness.Results Our results indicated that primary environmental correlates of species richness varied with elevational *** variables combined with energy and water availability were more important than the topographic ***,the direct and interaction effects of climatic variables were more substantial than their indirect *** indirect effects of climate are more strongly mediated by water-energy dynamics than the energy alone.Conclusions Overall,our findings emphasise the importance of considering direct effects and interactions among environmental variables while studying the underlying mechanisms governing elevational biodiversity *** richness appeared to be shaped by climatic tolerances rather than habitat heterogeneity at regional *** information can have implications for biodiversity dynamics under environmental change.

关键词： Elevational gradient Species richness Vascular plant Western Himalayas

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

Effects of Nonmonotonic Functional Responses on a Disease Transmission Model:Modeling and Simulation

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Communications in Mathematics and Statistics 2022年第2期10卷 195-214页

作者： abhishek kumar Nilam Department of Applied Mathematics Delhi Technological UniversityDelhi 110042India

In this article,a novel susceptible-infected-recovered epidemic model with nonmonotonic incidence and treatment rates is proposed and analyzed *** Monod-Haldane functional response is considered for nonmonotonic behavior of both incidence rate and treatment *** model analysis shows that the model has two equilibria which are named as disease-free equilibrium(DFE)and endemic equilibrium(EE).The stability analysis has been performed for the local and global behavior of the DFE and *** the help of the basic reproduction number(R_(0)),we investigate that DFE is locally asymptotically stable when R_(0)*** local stability of DFE at R_(0)=1 has been analyzed,and it is obtained that DFE exhibits a forward transcritical ***,we identify conditions for the existence of EE and show the local stability of EE under certain ***,the global stability behavior of DFE and EE has been ***,numerical simulations have been done in the support of our theoretical findings.

关键词： Monod-Haldane functional Basic reproduction number Local and global stability Bifurcation

Deep Neural Network and Pseudo Relevance Feedback Based Query Expansion

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Computers, Materials & Continua 2022年第5期71卷 3557-3570页

作者： abhishek kumar Shukla Sujoy Das Department of Mathematics Bio-Informatics and Computer ApplicationsMaulana Azad National Institute of Technology BhopalBhopalMadhya Pradesh462003India

The neural network has attracted researchers immensely in the last couple of years due to its wide applications in various areas such as Data mining,Natural language processing,Image processing,and Information retrieval *** embedding has been applied by many researchers for Information retrieval *** this paper word embedding-based skip-gram model has been developed for the query expansion *** terms are obtained from the top“k”initially retrieved documents using the Pseudo relevance feedback model and then they are trained using the skip-gram model to find the expansion terms for the user *** performance of the model based on mean average precision is *** proposed model compares with other existing *** improvement of 6.61%,6.93%,and 9.07%on MAP value is observed compare to the Original query,BM25 model,and query expansion with the Chi-Square model *** proposed model also retrieves 84,25,and 81 additional relevant documents compare to the original query,query expansion with Chi-Square model,and BM25 model respectively and thus improves the recall value *** per query analysis reveals that the proposed model performs well in 30,36,and 30 queries compare to the original query,query expansion with Chi-square model,and BM25 model respectively.

关键词： Information retrieval query expansion word embedding neural network deep neural network

Implementation of drone technology for farm monitoring&pesticide spraying:A review

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Information Processing in Agriculture 2023年第2期10卷 192-203页

作者： Abdul Hafeez Mohammed Aslam Husain S.P.Singh Anurag Chauhan Mohd.Tauseef Khan Navneet kumar abhishek Chauhan S.K.soni Rajkiya Engineering College Ambedkar NagarUP 224122India Rajkiya Engineering College BandaUP 210201India Rajkiya Engineering College BijnorUP 246725India MMMUT GorakhpurUP 273016India

The world receives more than 200 thousand people in a day and it is expected that the total world population will reach 9.6 billion by the year *** will result in extra food demand,which can only be met from enhanced crop ***,modernization of the agricultural sector becomes the need of the *** are many constraints that are responsible for the low production of crops,which can be overcome by using drone technology in the agriculture *** paper presents an analysis of drone technologies and their modifications with time in the agriculture sector in the last *** application of drones in the area of crop monitoring,and pesticide spraying for Precision Agriculture(PA)has been *** work done related to drone structure,multiple sensor development,innovation in spot area spraying has been ***,the use of Artificial Intelligent(AI)and deep learning for the remote monitoring of crops has been discussed.

关键词： Unmanned Aerial Vehicle Agriculture drone Pesticide spraying Crop monitoring Precision agriculture