| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comprehensive investigation of ethyl 2-(3-methoxybenzyl) acrylate substituted pyrazolone analogue: Synthesis, computational and biological studies
|
Palled, Reshma
|
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8 |
C |
p.
|
artikel
|
| 2 |
A comprehensive overview of the graphitic-carbon nitride computational approach: From basic properties to a wide range of applications
|
Priyanga, G.Sudha
|
|
|
8 |
C |
p.
|
artikel
|
| 3 |
A detailed exploration of the impact of fluorination on different physical properties in 5O.12 Schiff-based liquid crystal: A DFT approach
|
Chakraborty, Adrish
|
|
|
8 |
C |
p.
|
artikel
|
| 4 |
A detailed theoretical investigation on intramolecular charge transfer mechanism of primary, secondary, and tertiary p-amino substituted benzaldehyde
|
Boruah, Palash Jyoti
|
|
|
8 |
C |
p.
|
artikel
|
| 5 |
A DFT study for the detection of CH2O gas by using ZnONTs
|
Jasim, Saade Abdalkareem
|
|
|
8 |
C |
p.
|
artikel
|
| 6 |
Adsorption of chemical species onto nanographenes, pristine coronene and anchored systems as coronene−(TiO2)n n=1–4: Insights from ab initio molecular dynamics calculations
|
Reyes, A.C. Piñón
|
|
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8 |
C |
p.
|
artikel
|
| 7 |
Adsorption of methotrexate on hyaluronic acid: A comparative DFT and molecular dynamics simulation insights
|
Azam, Faizul
|
|
|
8 |
C |
p.
|
artikel
|
| 8 |
Adsorption of thorium (IV) from aqueous solutions using mesoporous TiO2: Kinetics, isotherm and thermodynamics
|
S, Priya
|
|
|
8 |
C |
p.
|
artikel
|
| 9 |
A dual-purpose photocatalytic reaction for hydrogen evolution and simultaneous organic pollutant degradation of V2O5/Ppy based composite photocatalyst
|
Parveen, A.
|
|
|
8 |
C |
p.
|
artikel
|
| 10 |
A facile synthesis, characterization, DFT, ADMET and in-silico molecular docking analysis of novel 4-ethyl acridine-1,3,9 (2,4,10H)-trione
|
Jayavel, Prakash
|
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8 |
C |
p.
|
artikel
|
| 11 |
Ag-doped CuO nanoparticles embedded reduced graphene oxide nanocomposite from Punica granatum peel extract and evaluation of their photocatalytic activity and antimicrobial potential
|
Ponnarasi, P.
|
|
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8 |
C |
p.
|
artikel
|
| 12 |
Ammonia vapour detection at room temperature via carbon quantum dots based facile system
|
Alam, Md Bayazeed
|
|
|
8 |
C |
p.
|
artikel
|
| 13 |
An efficient synthesis, structural analysis, and computational studies of benzothiazole derivatives activated by formic acid under solvent-free conditions
|
Abdalkarim, Karzan Aziz
|
|
|
8 |
C |
p.
|
artikel
|
| 14 |
An in-depth study of the synthesis, electronic framework, and pharmacological profiling of 1-(anthracen-9-yl)-N-(4-nitrophenyl) methanimine: In vitro and in silico investigations on molecular docking, dynamics simulation, BSA/DNA binding and toxicity studies
|
Rajimon, K.J.
|
|
|
8 |
C |
p.
|
artikel
|
| 15 |
An insight into structural, spectroscopic and nonlinear optical Application of a promising malononitrile derivative: (Z)-2-(3-chloro-3-(4-chlorophenyl)allylidene)malononitrile
|
Vidya, L
|
|
|
8 |
C |
p.
|
artikel
|
| 16 |
Anisotropic magneli phase Ti-suboxides in β- cyclodextrin template - Enhanced charge separation upon gold doping
|
Sarkar, Monojit
|
|
|
8 |
C |
p.
|
artikel
|
| 17 |
A novel photocatalytic activity of Bi2S3 nanoparticles for pharmaceutical and organic pollution removal in water remediation
|
D, Renuka Devee
|
|
|
8 |
C |
p.
|
artikel
|
| 18 |
A novel pyrazole derivative as COVID-19 main protease inhibitor: Synthesis, quantum computational studies, pharmacokinetic properties, drug likeness, molecular docking and dynamics simulation; a CADD approach
|
Rekharani, D.
|
|
|
8 |
C |
p.
|
artikel
|
| 19 |
Anti-HIV drugs (emtricitabine and lamivudine) mediated micellization behavior of anionic and cationic surfactants: A thermodynamic investigation
|
Sharma, Richa
|
|
|
8 |
C |
p.
|
artikel
|
| 20 |
Aqueous phosphate detection in real samples using NIR-triggered Diamino Bis-Benzimidazoquinoline fluorescence sensor: An experimental and theoretical approach
|
Mahalingam, Malathi
|
|
|
8 |
C |
p.
|
artikel
|
| 21 |
A review of the revolutionary impact of MXene marvel in perovskite solar cells
|
K T, Mohamed Sufiyan
|
|
|
8 |
C |
p.
|
artikel
|
| 22 |
A review on Bi2O3 nanomaterial for photocatalytic and antibacterial applications
|
Mane, Vijay
|
|
|
8 |
C |
p.
|
artikel
|
| 23 |
A series of MgAl layer double hydroxide-based materials intercalated with Clitoria ternatea flower extract as photocatalysts in the ciprofloxacin degradation
|
Rohmatullaili,
|
|
|
8 |
C |
p.
|
artikel
|
| 24 |
A structure-based drug design approach for the identification of antiviral compounds targeting the chikungunya virus RdRp protein
|
Ahmed, Md. Hridoy
|
|
|
8 |
C |
p.
|
artikel
|
| 25 |
A study on the oxidative property using thermogravimetric analysis of NiO nanoparticles prepared by a simple wet chemical method
|
N, Silviya
|
|
|
8 |
C |
p.
|
artikel
|
| 26 |
A systematic progress in probing the excited state using fluorescence spectroscopy
|
Chakraborty, Brotati
|
|
|
8 |
C |
p.
|
artikel
|
| 27 |
A volumetric, ultraacoustical study and computational study of molecular interactions in 4-aminoantipyrine-aqueous-β-cyclodextrin solutions
|
Deosarkar, S.D.
|
|
|
8 |
C |
p.
|
artikel
|
| 28 |
Barium oxide nanorods: Catalyst concentration and surface defects' role in degrading methylene blue organic pollutant
|
Basavanagoudra, Hanumantagouda
|
|
|
8 |
C |
p.
|
artikel
|
| 29 |
Biosynthesis of CuFe2O4@Ag hybrid nanocomposite: Ultrasensitive detection and catalytic reduction of 4-nitrophenol
|
Punyasamudram, Sandhya
|
|
|
8 |
C |
p.
|
artikel
|
| 30 |
Boosting the performance of PBDB-T/ITIC based organic solar cell: A theoretical analysis utilizing SCAPS-1D
|
Muzammil, Muhammad
|
|
|
8 |
C |
p.
|
artikel
|
| 31 |
Cell viability and bioactive coating on additive manufactured polycaprolactone substrate for osteointegration applications
|
Hariharan, K
|
|
|
8 |
C |
p.
|
artikel
|
| 32 |
Characterizing the Janus colloidal particles in AC electric field and a step towards label-free cargo manipulation
|
Panda, Suvendu Kumar
|
|
|
8 |
C |
p.
|
artikel
|
| 33 |
Chemically effect of small molecules (X = CF3, COOH, NH2, NO2) functionalized covalent organic framework (X–COF) as sensors for glyphosate: A computational study
|
Rajee, Abdullahi Ola
|
|
|
8 |
C |
p.
|
artikel
|
| 34 |
Chemically functionalized AlN quantum dots for effective sensing and removal of methanol, ethanol, and formaldehyde: A first principle study
|
Saad, Mohamed A.
|
|
|
8 |
C |
p.
|
artikel
|
| 35 |
Comparative study of molecular mechanisms of sucrose & trehalose mediated protection and stabilization of Escherichia coli lipid membrane during desiccation
|
Rani, Nirupma
|
|
|
8 |
C |
p.
|
artikel
|
| 36 |
Comprehensive analysis of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (4CP4MPO): Synthesis, Spectroscopic, salvation electronic properties, electron-hole transition, topological, Hirshfeld surface and molecular docking analysis
|
Buvaneswari, PR.
|
|
|
8 |
C |
p.
|
artikel
|
| 37 |
Computational Insights into the Fusion of Thiophene to Aza BODIPY Based Molecules for Better Organic Solar Cell Applications
|
Rwithik, Das K
|
|
|
8 |
C |
p.
|
artikel
|
| 38 |
Computational integration for antifungal 1,2,4-triazole inhibitors design: QSAR, molecular docking, molecular dynamics simulations, ADME/Tox, and retrosynthesis studies
|
Bouamrane, Soukaina
|
|
|
8 |
C |
p.
|
artikel
|
| 39 |
Computational, spectroscopic, sensor and biological studies of Cu(II) complex of Fluoro substituted Schiff base
|
Kanagavalli, Chinnaraj
|
|
|
8 |
C |
p.
|
artikel
|
| 40 |
Computational studies of pyrimidine derivatives as inhibitors of human σ1 receptor using 3D-QSAR analysis, molecular docking, ADMET properties and DFT investigation
|
Fattouche, Maroua
|
|
|
8 |
C |
p.
|
artikel
|
| 41 |
Conducting polymers in biosensing: A review
|
Bhattacharyya, A.S.
|
|
|
8 |
C |
p.
|
artikel
|
| 42 |
Crystal growth and characterization of glycine chlorzoxazone nonlinear optical crystal for energy storage capacitor applications
|
Shankara, S.R.
|
|
|
8 |
C |
p.
|
artikel
|
| 43 |
Crystal structure, spectral characterization, in vitro, molecular docking and DFT studies of pyranopyrazole derivatives
|
Geetha, Selvaraj
|
|
|
8 |
C |
p.
|
artikel
|
| 44 |
Density functional theory calculations, vibrational spectral analysis and topological analysis of 1-acethyl-2(4-isopropoxy-3-methoxyphenyl) cyclopropane with docking studies
|
Renj, D.P. Lydia
|
|
|
8 |
C |
p.
|
artikel
|
| 45 |
Density functional theory study of adsorption and dissociation of CH2Cl2 on the surfaces of transition metal (Fe, Co, Ni, and Cu)-doped carbon nanotubes
|
Yang, Jiancheng
|
|
|
8 |
C |
p.
|
artikel
|
| 46 |
Design and fabrication of Zeolite Socony Mobil-5 incorporated ZnO composite for enhanced visible light photocatalytic performance
|
Suguna, A.
|
|
|
8 |
C |
p.
|
artikel
|
| 47 |
Design, 3D-QSAR, molecular docking, ADMET, molecular dynamics and MM-PBSA simulations for new anti-breast cancer agents
|
El Rhabori, Said
|
|
|
8 |
C |
p.
|
artikel
|
| 48 |
Designing a novel, ultra-sensitive, and biocompatible electrochemical nano-biosensor for the detection of tryptophan and bovine serum albumin using zirconium dioxide nanostructures
|
Basavanagoudra, Hanumantagouda
|
|
|
8 |
C |
p.
|
artikel
|
| 49 |
Design, molecular docking and MD simulation of novel estradiol-pyrimidine analogues as potential inhibitors of Mpro and ACE2 for COVID-19
|
Parveen, Darakhshan
|
|
|
8 |
C |
p.
|
artikel
|
| 50 |
Design of solar-light-driven agglomerated cluster-like transition/rare-earth metal oxide-supported carbon-based nanomaterial for the degradation of azo dye
|
S, Rubesh Ashok Kumar
|
|
|
8 |
C |
p.
|
artikel
|
| 51 |
Design, synthesis of new 4,5-dibenzylidene-9,10-diphenyl-1,2,7,8,9,10 hexahydroacridine-3,6-dione derivatives using extract of Vitexnegundo: Cytotoxic activity & molecular docking study
|
Gobinath, Perumal
|
|
|
8 |
C |
p.
|
artikel
|
| 52 |
Details of exit channel dynamics of the ozonolysis of catechol in condensed phase: Product channels and product energy partitioning
|
Agarwal, Ankita
|
|
|
8 |
C |
p.
|
artikel
|
| 53 |
Development of Orally Active Anti-Inflammatory Agents: In Vivo and In Silico Analysis of Naphthalene-Chalcone Derivatives Based on 2-Acetyl-6-Methoxy Naphthalene
|
Vasudha, D
|
|
|
8 |
C |
p.
|
artikel
|
| 54 |
DFT study of adsorption properties of the ammonia on both pristine and Si-doped graphene nanoflakes
|
Bardan, Kareem H.
|
|
|
8 |
C |
p.
|
artikel
|
| 55 |
Discovery of multitarget-directed small molecule inhibitors from Andrographis paniculata for Nipah virus disease therapy: Molecular docking, molecular dynamics simulation and ADME-Tox profiling
|
Mandal, Manisha
|
|
|
8 |
C |
p.
|
artikel
|
| 56 |
2D NiMoO4 nanowalls directly grown on Ni foam for the asymmetric electrochemical supercapacitors
|
Lee, Ha-Ryeon
|
|
|
8 |
C |
p.
|
artikel
|
| 57 |
Editorial — Advances in physics and chemistry of solids
|
Sakthivel, P.
|
|
|
8 |
C |
p.
|
artikel
|
| 58 |
Editorial- VSI: Nanodielectric materials
|
Moharana, Srikanta
|
|
|
8 |
C |
p.
|
artikel
|
| 59 |
Effect of assembly method on the performance of Ce-Mn-Ti system in NH3-SCR
|
Li, Chen
|
|
|
8 |
C |
p.
|
artikel
|
| 60 |
Effect of divalent cations on the basicity and catalytic performance of layered double hydroxide heterogeneous catalyst in microwave-assisted aldol-condensation of benzaldehyde with 1–heptanal
|
Houssaini, Jamal
|
|
|
8 |
C |
p.
|
artikel
|
| 61 |
Effect of Fe3+ ions substitution on electrical and dielectric properties of MgFexCr2-xO4 (x = 0, 0.2, and 0.4 mol%) chromites prepared by solution combustion method
|
Sahu, Yogita
|
|
|
8 |
C |
p.
|
artikel
|
| 62 |
Effects of urea on the aqueous solvation structure and dynamics of cis/trans-N-methylformamide: An insight from molecular dynamics simulation study
|
Parida, Chinmay
|
|
|
8 |
C |
p.
|
artikel
|
| 63 |
Elastic properties of TiC and TiN crystals in high temperature range
|
Kumar, Jitendra
|
|
|
8 |
C |
p.
|
artikel
|
| 64 |
Electronic and half-metallic behaviour of manganese doped SiC Zigzag nanotubes using density functional theory
|
Nayak, Santanu Kumar
|
|
|
8 |
C |
p.
|
artikel
|
| 65 |
Electronic structures of ABX3 perovskite crystals with a monovalent copper ion as the A-site cation
|
Okumura, Riku
|
|
|
8 |
C |
p.
|
artikel
|
| 66 |
Elucidating the antibacterial efficacy of thiadiazol derivative against carbapenem-resistant Klebsiella pneumoniae and Pseudomonas aeruginosa: An in-silico perspective
|
Iyam, Solomon O.
|
|
|
8 |
C |
p.
|
artikel
|
| 67 |
Elucidating the microscopic origin of observed anti-correlation between the protein-protein and protein-water interaction energies
|
Sinha, Krishnendu
|
|
|
8 |
C |
p.
|
artikel
|
| 68 |
Enhanced CO sensing with highly sensitive and selective rGO-Ru OEP chemiresistive sensor
|
Waghmare, Yogita A.
|
|
|
8 |
C |
p.
|
artikel
|
| 69 |
Enhanced crystallographic and physicochemical properties of chromium-embedded ZnO nanoparticles
|
Khanam, Bibi Raza
|
|
|
8 |
C |
p.
|
artikel
|
| 70 |
Enhanced thermoelectric performances in graphene nanoribbons via BN dimers doping: Theoretical study
|
Ajeel, Fouad N.
|
|
|
8 |
C |
p.
|
artikel
|
| 71 |
Enhancement of electrical and radiation shielding properties of vanadium doped lithium telluro-borate (LTB) glasses
|
Karthika, S
|
|
|
8 |
C |
p.
|
artikel
|
| 72 |
Enhancing solar cell efficiency through tandem structures utilizing lead-free mixed cation perovskites and CZTSe absorber layers
|
Almufarij, Rasmiah S.
|
|
|
8 |
C |
p.
|
artikel
|
| 73 |
Enhancing the strength and structure of Al–Si alloys for biomedical applications through the addition of Sr and Zr grain refiners on secondary AlSi7Mg aluminum alloys
|
Sathiyaseelan, G
|
|
|
8 |
C |
p.
|
artikel
|
| 74 |
Enhancing the structural, optical, magnetic and ferroelectric properties of perovskite BiFeO3 through metal substitution
|
Sarkar, Kakali
|
|
|
8 |
C |
p.
|
artikel
|
| 75 |
Environmentally sustainable synthesis of MoO3 nanoparticles: Antibacterial efficacy and biocompatibility assessment
|
Esakkirajan, M.
|
|
|
8 |
C |
p.
|
artikel
|
| 76 |
Erratum to computational analysis of substituent effect on indole derivatives as potential antibacterial agents (2022) 5/100088]
|
Bince, Sneha
|
|
|
8 |
C |
p.
|
artikel
|
| 77 |
Erratum to Computational study of multimetal complexation of Nd(III) with GSH and Mg(II) in solution at different pH through 4f-4f transition spectra [Chemical Physics Impact(2022) 5/100090]
|
Ziekhrü, Mhasiriekho
|
|
|
8 |
C |
p.
|
artikel
|
| 78 |
Erratum to Editorial—Dynamics in complex chemical systems (2022) 4/100084]
|
Mukherjee, Saptarshi
|
|
|
8 |
C |
p.
|
artikel
|
| 79 |
Erratum to Electro-physical properties of GaAs nanoscopic clusters [Chemical Physics Impact(2022) 4/100069]
|
Kletsov, Aleksey A.
|
|
|
8 |
C |
p.
|
artikel
|
| 80 |
Erratum to “Theoretical probing to the reactivity and biological effects of the phytochemical, coumestrol and its derivatives” [Chemical Physics Impact (2022) 4/100080]
|
Puthanveedu, Vinduja
|
|
|
8 |
C |
p.
|
artikel
|
| 81 |
Evaluation of broad-spectrum antibacterial efficacy of quercetin by molecular docking, molecular dynamics simulation and in vitro studies
|
Majumdar, Golak
|
|
|
8 |
C |
p.
|
artikel
|
| 82 |
Evaluation of electronic properties, molecular profiling, bioactivity score, anti-microbial activity and quantum computational studies on methyl (2E)-2-{[N-(2-formylphenyl)(4-methylbenzene)sulfonamide]methyl}-3-[4-(propan-2-yl)phenyl]prop-2-enoate
|
Santhosh, S.
|
|
|
8 |
C |
p.
|
artikel
|
| 83 |
Evaluation of Illitic-Kaolinite clay as an adsorbent for Cr3+ removal from synthetic aqueous solutions: Isotherm, kinetic, and thermodynamic analyses
|
Abbou, Brahim
|
|
|
8 |
C |
p.
|
artikel
|
| 84 |
Evaluation of mechanical properties of 3D printed PETG and Polyamide (6) polymers
|
S V, Lakshman Sri
|
|
|
8 |
C |
p.
|
artikel
|
| 85 |
Experimental and DFT investigations of Al-doped ZnO nanostructured thin films
|
Hallani, G. El
|
|
|
8 |
C |
p.
|
artikel
|
| 86 |
Experimental and theoretical interpretations of structural, optical, mechanical and thermal properties of 2-aminopyridinium phthalate single crystals
|
Bindulekha, S.R.
|
|
|
8 |
C |
p.
|
artikel
|
| 87 |
Experimental and theoretical investigation of effect of concentrations of zinc acetate and sodium hydroxide on mechanical strength of chitosan nano ZnO films prepared by one pot procedure
|
Mujeeb Rahman, P.
|
|
|
8 |
C |
p.
|
artikel
|
| 88 |
Exploration of semi-carbazone derivatives as promising agents against cholera: Insights from spectroscopic analysis, reactivity studies (ELF, HOMO-LUMO, NBO), solvation effects, and molecular docking investigations
|
Owen, Aniekan E.
|
|
|
8 |
C |
p.
|
artikel
|
| 89 |
Exploring molecular structure (monomer & dimer), spectroscopic (FT-IR, FT-Raman, UV-Vis, NMR), TG/DTA, antibacterial and molecular docking investigation on 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy] acetic acid by DFT and wavefunction analysis
|
Asokan, S.
|
|
|
8 |
C |
p.
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artikel
|
| 90 |
Exploring non-covalent interactions: A computational study of methyl acetate in chloroform and hexafluoroisopropanol
|
Sunny, Sneha Anna
|
|
|
8 |
C |
p.
|
artikel
|
| 91 |
Exploring potential therapeutics: Targeting dengue virus NS5 through molecular docking, ADMET profiling, and DFT analysis
|
Mazri, Radhia
|
|
|
8 |
C |
p.
|
artikel
|
| 92 |
Exploring the transformation: High-dosage gamma irradiation's role in tuning structural, optical, and electrical properties of cadmium-doped lead sulfide (PbS) nanoparticles
|
P, Jeya
|
|
|
8 |
C |
p.
|
artikel
|
| 93 |
Facile construction of MoS2 decorated CdS hybrid heterojunction with enhanced hydrogen generation performance
|
Sridevi, R.
|
|
|
8 |
C |
p.
|
artikel
|
| 94 |
Facile one-pot electrochemical synthesis and encapsulation of carbon quantum dots in GUVs
|
Guzmán-López, José E.
|
|
|
8 |
C |
p.
|
artikel
|
| 95 |
Facile synthesis of Mn doped ZnO for the sensing of ammonia
|
Arunachalam, SaravanaVadivu
|
|
|
8 |
C |
p.
|
artikel
|
| 96 |
α-Fe2O3/g-C3N4 nanocomposite with type II heterojunction for methylene blue photodegradation
|
Hmamouchi, Soufiane
|
|
|
8 |
C |
p.
|
artikel
|
| 97 |
First-principles investigation of structural, electronic, and optical properties of cubic halide perovskite RbSrI3
|
Ajay, G
|
|
|
8 |
C |
p.
|
artikel
|
| 98 |
Fluidized bed reactor for 4-chlorophenol photodegradation via solar and visible radiation using ZnO/g-C3N4/carbon xerogel as a photocatalyst
|
Gouvea, Maira Elizabeth Vicente
|
|
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8 |
C |
p.
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artikel
|
| 99 |
Formation of lipid corona on Ag nanoparticles and its impact on Ag+ ion dissolution and aggregation of Ag nanoparticles against external stimuli
|
Maity, Avijit
|
|
|
8 |
C |
p.
|
artikel
|
| 100 |
Frequency and temperature dependent dielectric properties of CuO nanoparticles
|
Hegde, Vinayakprasanna N
|
|
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8 |
C |
p.
|
artikel
|
| 101 |
Fucoidan-based bosutinib nanocrystals for pulmonary drug delivery: Solid state characterization and in-vitro assessment
|
Kumar, Manish
|
|
|
8 |
C |
p.
|
artikel
|
| 102 |
Green light activated red luminescence from Y2O3: Eu3+ nanophosphors
|
Kavya, J.V.
|
|
|
8 |
C |
p.
|
artikel
|
| 103 |
Green synthesis and characterizations of magnetic iron oxide nanoparticles using Moringa oleifera extract for improved performance in dye-sensitized solar cell
|
Alamu, Gabriel Ayinde
|
|
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8 |
C |
p.
|
artikel
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| 104 |
Growth, mechanical, thermal, electrical, linear, and nonlinear optical studies of urea resorcinol single crystals for NLO applications
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Growth of stable SiC2N2-Si2CN4 phases during nitrogen incorporated sputter deposition of silicon carbide
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Highly emissive pyrrolo[1,2-a]quinoxaline based narrow band fluorescent sensors for detection of nitroaromatics and their application in spot paper test
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Karpe, Aniket
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Hydrogen bonding interactions between Hibiscetin and ethanol/water: DFT studies on structure and topologies
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Ragi, C.
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Hydrothermal synthesis of (C5H14N2)[CoCl4]⸳0.5H2O: Crystal structure, spectroscopic characterization, thermal behavior, magnetic properties and biological evaluation
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Walha, Sandra
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Identifying potential inhibitors of phosphatidylinositol 4,5-bisphosphate 3-kinase: Molecular dynamic insights into the interaction and inhibitory mechanism
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Mohammad, Taj
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Impact of Homocyclic and Heterocyclic Rings of Chalcones on Charge Transfer Behaviour: A Nonlinear Optical Study
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Mohamad Daud, Nur Aisyah
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Improved photocatalytic performance of chitosan blended – Al2O3-TiO2 and garlic loaded – Al2O3-TiO2 hybrid nanocomposites
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Magesan, P.
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Inactivating microorganisms in water by using a novel Ag/CuS/carbon cloth composite for photo-electrocatalytic performance
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Zou, Liezhao
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Influence of complexing agents in redox behaviour of Sb on gold surface
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Antony, Rajini P
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Influence of PVP on the properties of solvothermally synthesized famatinite nanoparticles: Structural, morphological and optical insights
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Iruthayanathan, Prakash
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Insights into structural, vibrational, and chemical shift characteristics, solvents impact (polar and nonpolar) on electronic properties and reactive sites, ADMET predictions, and ligand-protein interactions for antiviral drugs safrole and isosafrole: An in-silico approach
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Kumar, A. Ram
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In silico and in vitro analysis of bioactive compounds extracted from Ocimum basilicum against vancomycin-resistant enterococci
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Duraisamy, Senbagam
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In silico approach to design new cyclooxygenase-2 (COX-2) inhibitors based on MM/QM and ADMET analysis
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Kharwar, Ashutosh
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In-silico DFT studies and molecular docking evaluation of benzimidazo methoxy quinoline-2-one ligand and its Co, Ni, Cu and Zn complexes as potential inhibitors of Bcl-2, Caspase-3, EGFR, mTOR, and PI3K, cancer-causing proteins
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Kaavin, K
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Integrated experimental and computational study of a fluorescent Schiff base: Synthesis, characterization, electronic structure properties, and biological potentials of (1E,1’E)-1,1’-(1,4-phenylene) bis(N-(2-chlorophenyl) methanimine) with a focus on molecular docking and dynamics simulation
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Rajimon, K.J.
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Integrative study of phytochemicals for anti-fibroid agent: A perspective on protein networks, molecular docking, ADMET, simulation, DFT and bioactivity
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Olowosoke, Christopher Busayo
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Investigating the anti-filarial efficacy and molecular interactions of thiadiazol derivative: Insight from quantum chemical calculations, pharmacokinetics, and molecular docking studies
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Adindu, Eze A.
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Investigation and modeling of physicochemical properties of bentonite-chitosan composites versus the concentration of chitosan added by intercalation
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Et-tanteny, Rachid
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Investigation of dynamic scaling behavior, electrocaloric performance, and pyroelectric energy storage of Ba0.85Ca0.15Ti0.9Zr0.1O3 ceramic
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Ray, A.
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Investigation of elastic scattering cross-sections of electron with neon atoms
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Kumar, Sanjeev
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Investigation of hybrid phosphate by complex impedance spectroscopy
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Rafik, Abdellatif
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Investigation of ordered dispersive effect, charge density, thermal properties and disappearance of spin polarization in perovskite CsBeO3 under the influence of pressure-A DFT perspective
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Mohamed Sheik Sirajuddeen, M.
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Investigation of structural, temperature and frequency dependent dielectric behavior of Zn2SnO4@amorphous SiO2 core shell nanocomposites
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Lims, S Cathrin
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Investigation on the corrosion inhibition efficiency of 2, 4-diphenyl-3-aza bicyclo[3.3.1] nonan-9-one in carbon steel immersed in acidic media
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Sheit, H. Mohamed Kasim
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Investigations on the growth and antibacterial behaviour of bioactive creatininium hydrogen bromide (CRBr) single crystal
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S, Monisha S
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Isoflavones and lysozyme interplay: Molecular insights into binding mechanisms and inhibitory efficacies of isoflavones against protein modification
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Das, Sourav
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Low-dimensional halide perovskite/PVDF nanocomposite with enhanced piezoelectricity as flexible biomechanical energy harvester
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Makani, Nisha Hiralal
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Mesoporous biochar derived from Egyptian doum palm (Hyphaene thebaica) shells as low-cost and biodegradable adsorbent for the removal of methyl orange dye: Characterization, kinetic and adsorption mechanism
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Tcheka, Constant
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MM-GBSA and QM/MM simulation-based in silico approaches for the inhibition of Acinetobacter baumannii class D OXA-24 β-lactamase using antimicrobial peptides melittin and RP-1
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Mandal, Manisha
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Molecular docking and molecular dynamics simulations discover curcumin analogs as potential wound healing agents
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Sabarees, Govindaraj
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Molecular docking, QSAR, and ADME studies of some pyrrolo[1, 2-a] benzimidazole-based quinones as novel topoisomerase 2 beta (TOP2β) inhibitors
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Jawarkar, Rahul D.
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Molecular dynamics simulations and FTIR spectroscopy investigations on the hydration, transport, and dielectric properties of the NaF(aq) system at various concentrations
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Lahmidi, Ayoub
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Molecular, quantum computational, electron excitations, molecular surface properties and molecular docking studies on 3-methyl-2-phenylmorpholine
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Molecular structural, vibrational spectra, dual descriptor, electronic transition and biological evaluations of ethyl 4‑hydroxy-3-methoxycinnamate using density functional theory
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Bharathy, G.
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Molecular structure, characterization, in vitro and in-silico studies of N,N-dimethyl aminophenyl schiff's base-chalcone hybrid
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Nithyabalaji, Rajendran
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Molecular structure, different solvents interaction, thermodynamic, electronic, topological, and chemical behaviors of cis-2,6-dimethylpiperazin- anti depression agent
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Molecular structure elucidation -Quantum computational approach, Solvent impact analysis, topological investigation and Molecular docking of N -[2-(7-methoxynaphthalen- 1 -yl) ethyl] acetamide
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Kanimozhi, G.
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Molecular structure properties, quantum computational, electronic, charge analyses and biological (drug-likeness and docking) studies on anti-inflammatory drug molecule of Balsalazide
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Devagi, E.
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Monastrol disrupts KIFC1-ATP dynamics: Towards newer anticancer mechanism
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Ali, Musab
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Multicomponent synthesis, structural and molecular dynamics simulation studies of a novel spirooxindole derivative
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Mahesha,
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New 2-Chloroimidazo[1,2-a]pyridine induced Schiff bases: Synthesis, characterization, antimicrobial and A-498 and A-549 anticancer activity, molecular modeling, in-silico pharmacokinetics, and DFT studies
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Gurav, Shailesh S.
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Nickel ferrite coated on carbon felt for asymmetric supercapacitor
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Azizi, Sadegh
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NiFe2O4 prepared by the chitosan-assisted route for the photodegradation of methylene blue under simulated sun light irradiation
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Khalaji, Aliakbar Dehno
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Ni-Mo bimetallic oxides/rGO nanocomposites as counter electrode for the application of DSSCs
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Nitrogen plasma treated cotton fabrics coated with SiO2 followed by RGO deposition for water purification process
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Sarma, Bornali
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Novel scaffolds identification against Mpro of SARS-CoV-2 using shape based screening and molecular simulation methods
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Gupta, Pawan
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Novel silver vanadate coupled semiconductor nanocomposites for effective removal of toxic organics
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Novel ternary halide perovskite AMX3(A/M=Li, Na, K, Rb, Be, Mg, Ca, Sr, Ba, X=Br, Cl, F, I) for optoelectronic applications
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Kaleemullah, N.Syed
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Optical and electrical properties of amine functionalized CeO2 nanoparticles
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Optical, electrical and thermal investigations on brucinium di-hydrogen citrate tri-hydrate single crystal: An optimistic tool for microelectronics, OPO and OLED applications
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Kandhan, S.
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Optimizing drug discovery: Surface plasmon resonance techniques and their multifaceted applications
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Acharya, Biswajeet
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Optoelectronic and mechanical properties of gallium arsenide alloys: Based on density functional theory
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Peroxidase like activity of Prussian blue nanoparticles and visible light mediated catalytic degradation of methylene blue dye
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Kumar, Jitender
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Pharmacophore, QSAR, molecular docking, molecular dynamics and ADMET study of trisubstituted benzimidazole derivatives as potent anti-tubercular agents
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Photocatalytic and antimicrobial studies of green synthesized Dy3+doped ZnO nanoparticles prepared from Rhododendron arboreum petal extract
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Ahir, Palak
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Photocatalytic degradation of acid violet dye by sunlight exposure using green synthesized magnesium oxide nanoparticles
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Palani Singaram, Geetha Malini
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Physico-chemical properties of Ali-HexA DES -kerosene mixture and its use in solvent extraction and separation of Li/Co/Ni
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Panda, Pratyasha
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Physiochemical study of 1-methyl imidazole trifluoro methane sulfonate ionic liquid in aqueous and aqueous amino acid solutions at different temperatures
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Piperidin—Thiosemicarbazone hybrid structures: Spectral characterization, anti-inflammatory activity and docking studies
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Devi, V.J. Ramya
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Pisolithus Arhizus dye: A novel natural dopant for tailoring nonlinear optical properties of guanidinium carbonate single crystals
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Divya, K.
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Power generation characteristics and optimum alcohol concentration in bio-direct alcohol fuel cell using chitin family electrolyte
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Takahashi, Yusuke
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Preface chemical physics impact – Special issue ADV materials: Devices
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Preparation, characterization, and in vitro evaluation of the anticancer activity of Ce3+ doped CuFe2O4 spinel nanoparticles in MCF-7 cell lines
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Preparation of spinel ferrites-based flexible electrodes for high electrochemical performances
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Christopher, Infant Francita Fonseka
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Profound investigation on bidirectional luminescence of Dy3+ activated BaCeO3 perovskite for enhanced solar cell performance
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Proton exchange of carbonic acid and methylamine complex accelerated by a single-water molecule via intermolecular hydrogen bonding: A theoretical investigation
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Panbo, Pakuna
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QM, Fukui function, molecular docking, molecular dynamics investigation on Human Estrogen Receptor (HER) with Clioquinol
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Maheswari, Chandramohan Uma
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QM, molecular docking and molecular dynamics investigation on acidic phospholipase A2 2 protein and acidic phospholipase A2 3 protein with silane dimethyl
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Chandramohan, Uma Maheswari
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QSAR and docking based lead optimization of nitrogen heterocycles for enhanced prostaglandin EP2 receptor agonistic potency
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QSAR modelling to predict structural features of certain sulfonamide as Urokinase-type Plasminogen Activator inhibitors
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Quantum capacitances of transition metal-oxides (CoO, CuO, NiO, and ZnO) doped graphene oxide nanosheet: Insight from DFT computation
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Quantum chemical and MD investigations on molecular structure, vibrational (FT-IR and FT-Raman), electronic, thermal, topological, molecular docking analysis of 1-carboxy-4-ethoxybenzene
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Quantum chemical computations on molecular composition, spectroscopic properties, topology exploration, NLO, ligand protein interactions and pharmacokinetic evaluation of 8-hydroxyquinolium 3-nitrobenzoate
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Shamina, A. Herlin
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Quantum computational, molecular structure, experimental spectra, and molecular docking studies on (S)-3-benzyl-5-(phenylselanyl)-6-(p-tolyl)-3,4-dihydropyran-2-one
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Rare earth Gd3+-substituted Co spinel nanoferrites structural, dielectric and magnetic properties
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Vani, K.
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Rational design of NiO nanoflakes and porous GCN nanocomposite for synergic effectiveness on photocatalytic degradation of industry effluents and biological activity
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Removal of Methylene Blue by adsorption onto natural and purified clays: Kinetic and thermodynamic study
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Ouaddari, Hanae
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Sago-shaped embedded Nanolayers of WO3/NiO/gC3N4 Nanohybrids for natural degradation of environmental pollutants: A photocatalytic sunlight mediated approach
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GA, Suganya Josephine
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Searching the factual factor in emission tweaking of a reported bisindole based self aggregation sensitive organic emitter: The missing link
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Paul, Provakar
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Sensitivity enhancement of ammonia gas sensor based on NiFe2O4/rGO nanocomposite
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Shell thickness influence on the carrier dynamics of InP/ZnS QDs
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Size distributions in irreversible particle aggregation
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Hansen, Klavs
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Soft g-C3N4 phases in amorphous CNx coatings
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Solar light driven photocatalytic degradation of methylene blue dye over Cu doped α-MnO2 nanoparticles
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Solvation effects, structural, vibrational analysis, chemical reactivity, nanocages, ELF, LOL, docking and MD simulation on Sitagliptin
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Solvent effects, chemical reactivity, docking and antimicrobial activity of silver and gold nanocages glimepiride: Experimental and theoretical calculations
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Spectroscopic and in silico evaluation on the interactive behavior between substituted β-2,3-dihydrofuran naphthoquinones and human serum albumin
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Chaves, Otávio Augusto
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Spectroscopic characterization, DFT calculations, in vitro pharmacological potentials, and molecular docking studies of N, N, O-Schiff base and its trivalent metal complexes
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Spectroscopic, molecular structure electronic topology surface and pharmaceutical investigation of 1-[(4-Chlorophenyl) methyl]-1H-indole-3-carboxaldehyde by quantum computation-Prediction of antitumor activity
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Spectroscopic study of coordination of Cu2+ with liquid crystal HBDBA: An investigation at ultra trace level
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Patel, Chandan Bhai
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Stimulation of Bone ingrowth using YSZ/ β-TCP/PCL composite bilayer coating on 316 LSS scaffold for orthopedic application
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Structural analysis and dielectric behavior of low-temperature synthesized nickel cobaltite
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Structural analysis and Rietveld refinement of YCr1-xFexO3 (x=0, 0.5) perovskite samples calcined at two different temperatures
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Structural and dielectric analysis of Cu-doped NiCo2O4 nanoparticles synthesized by green synthesis approach
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Structural and spectroscopic investigation of 1-acetyl-2-(4-ethoxy-3-methoxyphenyl) cyclopropane and its NLO activity
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Structural, magnetic, impedance and electric modulus response and dielectric relaxation in Co-doped inverse spinel C u F e 2 O 4 nanoferrite
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Structural, morphological, dielectric, and electrical characteristics of a brownmillerite material for electronic devices: KBiMn2O5
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Structural, optical and electrochromic properties of WAW films for profound electrochromic applications deposited by DC & RF magnetron sputtering
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Structural, optical, electrical properties and photocatalytic performance of Ni-Mg-Zn nano ferrites for tetracycline degradation
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Rana, Garima
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Structural, spectral analysis, reactivity, topological and pharmacological investigations on an antihistamine agent
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Structural, surface morphology and novel gas sensing properties of chemically deposited CdS-PVA nanocomposites; Impact of thiourea content
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Structure and non-reactive dynamics of the dimeric catalytic domain of human carbonic anhydrase IX
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Structure-based drug design for protein arginine deiminase Type IV (PAD4) receptor: Chemoinformatics approach
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Studies on pure and Zn doped NiO nanostructured thin films for enhanced ammonia gas sensing applications
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K, Rajesh.
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Study of the isothermal equation of state and elastic properties for hcp-transition metals at high pressure
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Singh, S.P.
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Study on pH dependent ON/OFF fluorescent switching behaviour of hydrothermally synthesised vanadium disulphide quantum dots (VS2-QDs)
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Pratap, Surya
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Sunlight driven photocatalytic degradation of organic pollutants by solvothermally synthesized rGO-BiVO4 nanohybrids
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Beura, Rosalin
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Synergistic effect of polymer blend compositions on the structural, thermal, optical, and broadband dielectric properties of P(VDF-HFP)/PEO/ZnO polymer nanocomposites
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Charan, Chandra Prabha
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Synergistic electrochemical sensing of 2,4-dinitrotoluene via bimetallic nickel-cobalt oxide nanoparticles
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Sharma, Bharti
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Synthesis and characterization of Dy-doped Zn2SiAl2O4 nanophosphor for color modulation in advanced lighting systems
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K, Pratibha
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Synthesis and characterization of MOF polymer nanocomposites for Chromium adsorption and their antimicrobial properties
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Chinthamreddy, Amaravathi
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Synthesis and characterization of novel banana-graphene nanofibrous membrane from viscous liquid for bandgap formation
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Hossain, Md. Shakhawat
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Synthesis and characterization of TiO2 nanoparticles: Unraveling the influence of copper doping on structural, surface morphology, and optical properties
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Prajapat, K.
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Synthesis and luminescence investigation of mirror symmetric europium and dysprosium co-doped barium vanadate phosphor for optoelectronic applications
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Venkatesh Bharathi, N.
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| 219 |
Synthesis and optical properties of LiZr2(PO4)3: Eu3+, Dy3+ phosphor for display devices application
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Tikale, Rahul V.
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Synthesis, biological activity and in silico study of alkyl eugenol derivatives as Mycobacterium tuberculosis inhibitors
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El Ghallab, Yassine
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| 221 |
Synthesis, characterization and biological evaluation of novel ruthenium(II)-polypyridine mixed ligand complexes bearing 1,2,4- triazole-thiol moiety
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S, Santhiya
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| 222 |
Synthesis, crystal structure investigation, and theoretical approaches to discover potential 6-bromo-3-cyanocoumarin as a potent inhibitor MetAP (methionine aminopeptidase) 2
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El Bakri, Youness
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Synthesis, molecular docking and pharmacological evaluations of novel naphthalene-pyrazoline hybrids as new orally active anti-inflammatory agents
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Vasudha, D
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Synthesis of Cu doped NiO for their antioxidant and photocatalytic properties: Green synthesis using Lycopodium Linn
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Bavaji, S.R.
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| 225 |
Synthesis of fluorescent carbon quantum dots from Manihot esculenta waste peels for nonlinear optical and biological applications
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Surendran, P.
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Synthesis of La-ZnO/BiOCl heterojunction photocatalyst with enhancement of photodegradation under the visible light
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Liang, Mingzhang
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| 227 |
Synthesis of peripheral thiol functionalized (NiII) phthalocyanine and its attachment on Au electrode for electrochemical determination of L-DOPA
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Ramkumar, Rahul
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Synthesis, Spectral Analysis, DFT and Molecular docking studies of Some Novel Oxime Derivatives
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Sumathi, T.
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| 229 |
Synthesis, spectral analysis, DFT studies and Biological application of (E)-3-benzylidene-9-methyl-1,2,3,9-tetrahydro-4H-carbazol-4-one
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Sankar, Rathinam
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| 230 |
Synthesis, spectroscopic, DFT, anticancer evaluation and enzyme inhibition studies of platinum(II) complexes with 1-methyl-1H-1,2,3,4-tetrazole-5-thiol and phosphine ligands: Crystal structure of [Pt(mtzt)2(dppe)]
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Al-Samrai, Osama'a A.Y.
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Synthesis, structural examination, molecular interaction analysis, invitro and insilico anticancer activity investigation of a new curcumin derivative: 1- (4 – chlorobenzoyl) - 3, 5 - bis ((E) - 4 - methoxybenzylidene) piperidin - 4 – one
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Fathima, A. Anish
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Synthesis, Theoretical studies, and antibacterial activity of Novel Zn(II) metal complex with salicylaldehyde semicarbazone, and ortho phenylene diamine ligands.
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kavitha, Natte
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Synthetic dimethoxyxanthones bind similarly to human serum albumin compared with highly oxygenated xanthones
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Chaves, Otávio Augusto
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Tailoring the optical and spectroscopic properties of ascorbic acid via solvation with DMSO: A theoretical study using different quantum models
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Nasidi, Ibrahim Isah
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| 235 |
Temperature Dependent Photoluminescence Spectra of Nanocrystalline Zinc Oxide: Effect of processing condition on the excitonic and defect mediated emissions
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Mahesh, A
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Temporal evolution of optical and photocatalytic properties of hydrothermally synthesized EDTA-encapsulated CdS spherical nanostructures
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Baid, Labhesh
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Terminal-substituted benzoxazole based Schiff-base Mesogens and their Cu(II) complexes: Synthesis and structural characterization
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Dubey, Ragini
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Tetracycline degradation by the Co3O4/peroxymonosulfate system: Effect of calcination temperature
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Zhu, Xinfeng
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The effects of Zn and Yb co-dopants on the electronic, radiation shielding, structural, thermal and spectroscopic properties of hydroxyapatite
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Ayhan, Yasemin Merve
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Theoretical screening into urea-based receptor as a promising toxic gas sensor upon SO2, NH3 and H2S
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Krishnan, G.S. Gopika
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Theoretical study on molecular stability, reactivity, and drug potential of cirsilineol from DFT and molecular docking methods
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Paneru, Tirth Raj
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The thermodynamic properties of diatomic gases. A rigorous analytical approach
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Strekalov, Mikhail L.
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Trends in electrochemical biosensors for the early diagnosis of breast cancer through the detection of relevant biomarkers
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Jarahi Khameneh, Armin
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Understanding complexity of hydrogen-bonded liquids through Voronoi entropy
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U, Abdulkareem
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| 245 |
Understanding the behavior of a potential anticancer lamotrigine in explicit solvent (water and DMSO) using quantum mechanical tools and abinitio molecular dynamics
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Aazam, Elham S.
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Understanding the hydrogen bonding preferences and dynamics of prontosil in water and methanol
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Ashok, Gayathri
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Unraveling the secrets of molecular and electronic structures of [Fe(CO)4(GeX)]: A DFT study
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Immanuel, Selvaraj
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Unraveling the synergistic effects in ZnO-MoS2 nanocomposite leading to enhanced photocatalytic, antibacterial and dielectric characteristics
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Panda, Nihar Ranjan
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Upward vibrational frequency shift due to electron–phonon polar-coupling interaction in C12H17ClN4OS·HCl·H2O crystals
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Takahashi, Masae
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Utilizing banana peel in conjunction with TiO2 photocatalyst for the efficient decolorization of malachite green
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Channei, Duangdao
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Vibrational spectra, molecular level solvent interaction, stabilization, donor- acceptor energies, thermodynamic, non-covalent interaction and electronic behaviors of 6-Methoxyisoquinoline- anti tubercular agent
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Saral, A.
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Vibrational spectra, molecular structure, electronic, pharmaceutical and bonding nature of (4S)-4-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-7,8-diol - anti hypertension agent
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Marlin Leena, J.D.
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Visible light photocatalytic dye degradation, antimicrobial activities of green synthesized Ag/TiO2 nanoparticles
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Rathi V, Helen
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Voltammetric sensor based on a Ni-Co-layered double hydroxide/multi-walled carbon nanotubes nanocomposite for 4-aminophenol determination
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Tajik, Somayeh
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Why does urea not alter the vibrational spectroscopic signatures of water?
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Adhikary, Pankaj
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| 256 |
X-ray diffraction analysis of orthorhombic SnSe nanoparticles by Williamson–Hall, Halder–Wagner and Size–Strain plot methods
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Patel, Kunjal
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Zinc and [Zinc, Nickel]: Co‑doped SnO2 nanoparticles as prospective electron transport layer materials for efficient lead free-MASnI3 perovskite solar cells
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Monga, Kamil
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Zinc-modified barium stannate micro-rods: Investigating structural, morphological, and optical features
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Mahajan, Ujjwal
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