| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab-initio study of structural, electronic, phonon, X-ray spectroscopy, and the optoelectronic properties of D-block metals (Cr, Mn, Co, and Ni) substitution of barium oxide based-perovskites
|
Eno, Ededet A.
|
|
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7 |
C |
p.
|
artikel
|
| 2 |
Absorption studies on serotonin neurotransmitter with the platinum metal cluster using the gas phase and different solvents, topological and non-covalent interaction: A DFT approach
|
Priya, C.Geetha
|
|
|
7 |
C |
p.
|
artikel
|
| 3 |
A comparative investigation on the fundamental physical properties of UX2 (X = O, N, C, Si and S) solid nuclear fuel materials: A DFT + U study
|
Islam, Minhajul
|
|
|
7 |
C |
p.
|
artikel
|
| 4 |
Adsorption and gas-sensing investigation of oil dissolved gases onto nitrogen and sulfur doped graphene quantum dots
|
Inah, Bassey E.
|
|
|
7 |
C |
p.
|
artikel
|
| 5 |
A facile detection of ethanol by the Be/Mg/Ca-enhanced fullerenes: Insights from density functional theory
|
Toiserkani, F.
|
|
|
7 |
C |
p.
|
artikel
|
| 6 |
Analyses on the reactivity, topology and bioactivity of Fluazinam using density functional theory
|
Godwini, R.
|
|
|
7 |
C |
p.
|
artikel
|
| 7 |
Analysis of amplitude and frequency-dependent scaling behavior of dynamic hysteresis loop and thermal properties of BaZr0.05Ti0.95O3 ceramic
|
Hota, A.
|
|
|
7 |
C |
p.
|
artikel
|
| 8 |
An in-depth exploration of eco-friendly synthesis methods for metal oxide nanoparticles and their role in photocatalysis for industrial dye degradation
|
Tejashwini, D.M.
|
|
|
7 |
C |
p.
|
artikel
|
| 9 |
An investigation of the antimicrobial and antioxidant efficacy of copper oxide (I) nanoparticles: A green approach from Myrica esculenta fruit extract
|
Chauhan, Ankush
|
|
|
7 |
C |
p.
|
artikel
|
| 10 |
An investigation of the dielectric behavior of Bi0.7La0.3FeO3 compound under the influence of different calcination temperatures
|
Kannolli, Amrutesh
|
|
|
7 |
C |
p.
|
artikel
|
| 11 |
An overview of the biosensing potential of organometallic compounds
|
Mishra, Durga Prasad
|
|
|
7 |
C |
p.
|
artikel
|
| 12 |
Antilymphoma activities of benzo bisthiazole derivative by molecular docking, impact of solvation, quantum chemical study, and spectroscopic (FT-IR, UV, NMR) investigation
|
Undiandeye, Uzitem J.
|
|
|
7 |
C |
p.
|
artikel
|
| 13 |
A pilot study: Changes of MDAMB-231 cancer cell line response to synthesized oleic acid – coated MgFe2O4 nano ferrite compound and its cytotoxic effects on L929 cell line
|
Kannolli, Amrutesh
|
|
|
7 |
C |
p.
|
artikel
|
| 14 |
Assessments of carbon and boron nitride graphdiyne nanosheets for exploring the amphetamine drug adsorbents/sensors along with density functional theory
|
Saadh, M.J.
|
|
|
7 |
C |
p.
|
artikel
|
| 15 |
A systematic investigation of luminescent schiff bases: Photophysical and DFT studies
|
Ramkumar, Sowmya
|
|
|
7 |
C |
p.
|
artikel
|
| 16 |
Biocompatibility of ionic liquid tagged terpyridine complexes with potent biological activity
|
Princela, M. Antilin
|
|
|
7 |
C |
p.
|
artikel
|
| 17 |
Bio-inspired benign synthesis of Cr doped ZnO nanoparticles towards electrochemical detection of Bovine Serum Albumin
|
Jangannanavar, Vijayakumar D
|
|
|
7 |
C |
p.
|
artikel
|
| 18 |
Biosynthesis of ZnFe2O4@Ag hybrid nanocomposites for degradation of 2,4-Dichlorophenoxyacetic acid herbicide
|
Punyasamudram, Sandhya
|
|
|
7 |
C |
p.
|
artikel
|
| 19 |
Carbon quantum dots for efficient delivery of curcumin in live cell
|
Yadav, Himanshu
|
|
|
7 |
C |
p.
|
artikel
|
| 20 |
Chemical modifications of boron nitride nanotubes with heterocyclic molecules: A DFT study
|
Lagum, Abdelmajeed Adam
|
|
|
7 |
C |
p.
|
artikel
|
| 21 |
Cocrystallization of Dasatinib with different acids improves the solubility and physicochemical properties: A combined experimental and theoretical studies
|
Abdul Azeeze, Mohamed Sheik Tharik
|
|
|
7 |
C |
p.
|
artikel
|
| 22 |
Complex dielectric response and EDL characteristics of different types of ionic liquid iron oxide nanofluids (ionanofluids)
|
Joseph, Aswathy
|
|
|
7 |
C |
p.
|
artikel
|
| 23 |
Composition controllable multifunctionality of PVDF/PMMA/BaTiO3/OMMT based ternary and quaternary hybrid polymer nanocomposites
|
Sengwa, R.J.
|
|
|
7 |
C |
p.
|
artikel
|
| 24 |
Computational assessments of sumanene-hydroxyurea conjugations for proposing a novel drug design and delivery platform
|
Saadh, M.J.
|
|
|
7 |
C |
p.
|
artikel
|
| 25 |
Computational investigation of solvent interaction (TD-DFT, MEP, HOMO-LUMO), wavefunction studies and molecular docking studies of 3-(1-(3-(5-((1-methylpiperidin-4-yl)methoxy)pyrimidin-2-yl)benzyl)-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile
|
Kanchana, S.
|
|
|
7 |
C |
p.
|
artikel
|
| 26 |
Confined environment facilitates stacked conformations in Holliday Junction
|
Agarwal, Priya
|
|
|
7 |
C |
p.
|
artikel
|
| 27 |
Construction of AgVO3/UiO-66 heterojunction for enhanced degradation of tetracycline
|
Zhu, Min
|
|
|
7 |
C |
p.
|
artikel
|
| 28 |
Crystal growth, experimental, theoretical investigation and molecular docking study of ammonium p-toluenesulfonate
|
Nourdine, Boukabcha
|
|
|
7 |
C |
p.
|
artikel
|
| 29 |
Density functional theory and molecular docking studies on electronic and optical features of poly (lactic acid) interacting with celecoxib
|
Saghali, Marzie
|
|
|
7 |
C |
p.
|
artikel
|
| 30 |
Design of a new potent Alzheimer's disease inhibitor based on QSAR, molecular docking and molecular dynamics investigations
|
Khedraoui, Meriem
|
|
|
7 |
C |
p.
|
artikel
|
| 31 |
Design of magnetic organic molecules and organic magnets: Experiment, theory and computation with application and recent advances
|
Datta, Sambhu N.
|
|
|
7 |
C |
p.
|
artikel
|
| 32 |
Development of 1T phase on flower-like molybdenum disulfide by ambient plasma for efficient water splitting
|
Ghanashyam, Gyawali
|
|
|
7 |
C |
p.
|
artikel
|
| 33 |
DFT study of bismuth subsalicylate adsorption on bow-tie dendrimer nanocarrier as drug delivery agents
|
Macedo, Vinicius Souza
|
|
|
7 |
C |
p.
|
artikel
|
| 34 |
Discovery of new naphthyridine hybrids against enoyl-ACP reductase (inhA) protein target of Mycobacterium tuberculosis: Molecular docking, molecular dynamics simulations studies
|
Sabarees, Govindaraj
|
|
|
7 |
C |
p.
|
artikel
|
| 35 |
Dynamics of an inhibitor at and away from an out-of-active site binding location in human carbonic anhydrase II
|
Khatua, Satyajit
|
|
|
7 |
C |
p.
|
artikel
|
| 36 |
Effect of AlN dimers on the electronic properties of graphene quantum dot: DFT investigations
|
Ajeel, Fouad N.
|
|
|
7 |
C |
p.
|
artikel
|
| 37 |
Effect of calcination temperature on the synthesis of TiO2 nanoparticles from Sutherlandia frutescence for the degradation of Congo red dye and antibiotics ciproflaxin and sulfamethoxazole
|
Langa, Carol
|
|
|
7 |
C |
p.
|
artikel
|
| 38 |
Effect of Fe doped and capping agent – Structural, optical, luminescence, and antibacterial activity of ZnO nanoparticles
|
Rao, Y． B． Shankar
|
|
|
7 |
C |
p.
|
artikel
|
| 39 |
Effect of spontaneous polarization field on diffusion thermopower in AlGaN/GaN heterostructures
|
B．, Bommalingaiah
|
|
|
7 |
C |
p.
|
artikel
|
| 40 |
Effect of the annealing process on the properties of ZnO thin films prepared by the sol-gel method
|
Arab, Louiza
|
|
|
7 |
C |
p.
|
artikel
|
| 41 |
Effect of Water Models on The Stability of RNA: Role of Counter-Ions
|
Singh, Omkar
|
|
|
7 |
C |
p.
|
artikel
|
| 42 |
Electrical conduction mechanism in multiferroic Gd doped GaFeO3
|
Agrawal, Khusboo
|
|
|
7 |
C |
p.
|
artikel
|
| 43 |
Elucidation of crystal structures using Bragg's peaks and Nuclear Magnetic Resonance chemical shifts for polymorphic forms of (E)-4-Bromo-2-[(phenylimino)methyl]phenol
|
Krishnapriya, B.
|
|
|
7 |
C |
p.
|
artikel
|
| 44 |
Energy storage, sensors, photocatalytic applications of green synthesized ZnO: Fe3+ nanomaterials
|
Naik, Ramachandra
|
|
|
7 |
C |
p.
|
artikel
|
| 45 |
Enhancement the electronic and optical properties of the T- graphene nanosheet in the present various impurities: DFT study
|
Omeer, Tuqa A.
|
|
|
7 |
C |
p.
|
artikel
|
| 46 |
Excited state intramolecular double-proton transfer dynamics of [2,2′-bipyridyl]-3,3′-diol inside mesoporous silica nanochannels
|
Chatterjee, Joy
|
|
|
7 |
C |
p.
|
artikel
|
| 47 |
Experimental and theoretical investigation of structure activity relationship on L-Lysine Monohydrate for antioxidant efficacy
|
Brintha, T.
|
|
|
7 |
C |
p.
|
artikel
|
| 48 |
Experimentally-measured rate parameters for vibrational quenching of CO by N2
|
Bye, Justin Z.
|
|
|
7 |
C |
p.
|
artikel
|
| 49 |
Experimental parameters for the preparation of Mn/TiO2 catalysts by ultrasonic spray pyrolysis method for selective catalytic reduction of NOx at low temperature
|
Song, Yingqi
|
|
|
7 |
C |
p.
|
artikel
|
| 50 |
Explorations on the synthesis, structure, DFT, DNA binding properties and molecular docking of tridentate Schiff base Copper (II) complexes
|
Lakshmipraba, Jagadeesan
|
|
|
7 |
C |
p.
|
artikel
|
| 51 |
Exploring linear and nonlinear optical behaviour of morpholine p-nitrophenol crystal: Computational and experimental analysis
|
Sivaranjani, R.
|
|
|
7 |
C |
p.
|
artikel
|
| 52 |
Facile synthesis of Co3O4@SeNPs grafted MWCNTs Nanocomposite for high energy density supercapacitor and antimicrobial applications
|
Thangarathinam, Jothirathinam
|
|
|
7 |
C |
p.
|
artikel
|
| 53 |
Fast microwave synthesis and white luminescent emission from Pb1–2xCaxSrxMoO4 (x=0; 0.3; and 0.5) particles
|
Ferreira, C.R.D.
|
|
|
7 |
C |
p.
|
artikel
|
| 54 |
Fluorescence based studies on the interaction and characterization of surface-active ionic liquids with polarity sensitive intramolecular charge transfer probe
|
Ray, Dhiman
|
|
|
7 |
C |
p.
|
artikel
|
| 55 |
Fluorescence correlation spectroscopy measurements on amyloid fibril reveal at least two binding modes for fluorescent sensors
|
Sarkar, Aranyak
|
|
|
7 |
C |
p.
|
artikel
|
| 56 |
Fluorescence property and solvent effect on m-bromosalicylaldehyde derivative; insights from synthesis, characterization, antimicrobial activity and computational studies
|
Priya, C. Geetha
|
|
|
7 |
C |
p.
|
artikel
|
| 57 |
Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug
|
Gber, Terkumbur E.
|
|
|
7 |
C |
p.
|
artikel
|
| 58 |
Fusion peptide induced modification of membrane organization and dynamics: Implications in developing fusion inhibitors
|
Mishra, Smruti
|
|
|
7 |
C |
p.
|
artikel
|
| 59 |
Geometry optimization, impact of solvation on the spectral (FT-IR, UV, NMR) analysis, Quantum chemical parameters, and the bioactivity of feruloyltyramine as a potential anti-Lassa virus agent via molecular docking
|
Eyo, Antai E.
|
|
|
7 |
C |
p.
|
artikel
|
| 60 |
Greener fabrication of metal nanoparticles using plant materials: A review
|
Bagheri, Ahmad Reza
|
|
|
7 |
C |
p.
|
artikel
|
| 61 |
Green synthesis of copper oxide nanoparticles using Amaranthus dubius leaf extract for sensor and photocatalytic applications
|
Mohammed Yusuf Ansari, P.
|
|
|
7 |
C |
p.
|
artikel
|
| 62 |
Growth, structural, spectroscopic, DFT calculations, insilico biological analysis of glycine methyl ester hydrochloride (GMEHCl) against human estrogen receptor
|
Mahalakshmi, N.
|
|
|
7 |
C |
p.
|
artikel
|
| 63 |
Identification of interaction of 1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid using DFT studies, molecular docking, biological activity and topology analysis for biological applications
|
Amalanathan, M.
|
|
|
7 |
C |
p.
|
artikel
|
| 64 |
Impact of peanut shells, olive pomace, and plaster on the dielectric properties of PA6
|
Oulidi, O.
|
|
|
7 |
C |
p.
|
artikel
|
| 65 |
Impact of polar (DMSO, ethanol, water) solvation on geometry, spectroscopy (FT-IR, UV, NMR), quantum chemical parameters, and the antifungal activities of benzothiazole derivative by molecular docking approach
|
Godfrey, Obinna C.
|
|
|
7 |
C |
p.
|
artikel
|
| 66 |
Impact of water addition on fluctuation dynamics in viscous solvents with varied heterogeneity: A 2D IR spectroscopic study
|
Chowdhury, Tubai
|
|
|
7 |
C |
p.
|
artikel
|
| 67 |
Improved acrylonitrile-butadiene-styrene surface properties via electroless (NiP-SiC) nanocomposite coating
|
Alhamad, Rusul Khalid
|
|
|
7 |
C |
p.
|
artikel
|
| 68 |
Induction and destruction of folding motifs in cyclotides by cyclic cystine knots
|
Venkatesan, Jayapriya
|
|
|
7 |
C |
p.
|
artikel
|
| 69 |
Insights into the structural, electronic, quantum chemical properties and molecular docking studies on novel NAMPT inhibitor molecule
|
Deepakvijay, K.
|
|
|
7 |
C |
p.
|
artikel
|
| 70 |
In silico study of traditional Chinese medicinal compounds targeting alzheimer's disease amyloid beta-peptide (1–42)
|
Kumar, V. Naveen
|
|
|
7 |
C |
p.
|
artikel
|
| 71 |
Investigating the intermolecular interactions in the explicitly solvated complexes of lomustine with water and ethanol
|
Okon, Emmanuel E.D.
|
|
|
7 |
C |
p.
|
artikel
|
| 72 |
Investigating the potential of thiazolyl carbohydrazides derivatives as anti-Candida albicans agents: An intuition from molecular modelling, pharmacokinetic evaluation, and molecular docking analysis
|
Benjamin, Innocent
|
|
|
7 |
C |
p.
|
artikel
|
| 73 |
Investigation of the potential of Apigenin and Kaempferol for toxic gas sensing: A theoretical perspective
|
Lagum, Abdelmajeed Adam
|
|
|
7 |
C |
p.
|
artikel
|
| 74 |
Investigation on growth, structural and physico-chemical traits of 4-N, N-dimethylamino-4′-N'-phenyl-stilbazolium hexafluorophosphate (DAPSH) crystal
|
Prabha, A. Surya
|
|
|
7 |
C |
p.
|
artikel
|
| 75 |
Investigations on capping-induced changes in structural, optical, and thermal properties of Zn0.96Ni0.04S nanoparticles
|
Mohan, R.
|
|
|
7 |
C |
p.
|
artikel
|
| 76 |
Magical moiré patterns in twisted bilayer graphene: A review on recent advances in graphene twistronics
|
Dindorkar, Shreyas S.
|
|
|
7 |
C |
p.
|
artikel
|
| 77 |
Magnetic synergism in Janus particles—Relevance to synthetic advances, materialistic properties and their niche applications
|
A, Pon Nivetha
|
|
|
7 |
C |
p.
|
artikel
|
| 78 |
Metal-doped fullerenes as promising drug carriers of hydroxycarbamide anticancer: Insights from density functional theory
|
Salem-Bekhit, M.M.
|
|
|
7 |
C |
p.
|
artikel
|
| 79 |
Molecular docking and dynamic simulations of 2-phenoxyaniline and quantum computational, spectroscopic, DFT/TDDFT investigation of electronic states in various solvents
|
Kumar, Manoj
|
|
|
7 |
C |
p.
|
artikel
|
| 80 |
Molecular modeling, DFT studies, and biological evaluation of pyrazine-based platinum(II) complexes
|
Dhaduk, Milan P.
|
|
|
7 |
C |
p.
|
artikel
|
| 81 |
Molecular structural analysis, conformers and spectral (FT-IR, FT-Raman, NMR and UV-Visible), Importance of solvent role in molecular, ADME and molecular docking investigation on alpha-cyano-4-hydroxycinnamic acid
|
Aiswarya, P.
|
|
|
7 |
C |
p.
|
artikel
|
| 82 |
Molecular structure, electronic, topology and non-covalent interaction of 4-(Bis(2-chloroethyl)amino)-L-phenylalanine- Anti-blood cancer activity
|
Begaum, K. Parveen
|
|
|
7 |
C |
p.
|
artikel
|
| 83 |
Molecular structure, physicochemical properties, impact of solvents ionization potential, electron occupancy, inhibition constant, and stabilization energy investigations of 4-acetamido benzoic acid
|
Rajasekar, R.
|
|
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7 |
C |
p.
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artikel
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| 84 |
Monodispersed AuNPs synthesized in a bio-based route for ultra selective colorimetric determination of Ni(II) ions
|
Patra, Swagata
|
|
|
7 |
C |
p.
|
artikel
|
| 85 |
Mononuclear ZnII complex of a hexadentateiminophenolate-based O,O,N,N,O,O ligand: Experimental and theoretical vision
|
Kumar, Manoj
|
|
|
7 |
C |
p.
|
artikel
|
| 86 |
Multifunctional properties of transition metal based double perovskite ceramics
|
Mohanty, S.
|
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7 |
C |
p.
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artikel
|
| 87 |
Origin of rate dispersion in translational diffusion: Distinguishing heterogeneous from homogeneous using 2D correlation analysis
|
Gupta, Ruchir
|
|
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7 |
C |
p.
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artikel
|
| 88 |
Oxidative functionalization of triterpenes isolated from Euphorbia resinifera latex: Semisynthesis, ADME-Tox, molecular docking, and molecular dynamics simulations
|
Yamari, Imane
|
|
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7 |
C |
p.
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artikel
|
| 89 |
Parthenium hysterophorous flower template assisted SnO2 nanostructure as photoanode for dye sensitized solar cell
|
R, Vasanthapriya
|
|
|
7 |
C |
p.
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artikel
|
| 90 |
Pd doped carbon nanotubes as a drug carrier for Gemcitabine anticancer drug: DFT studies
|
Ajeel, Fouad N.
|
|
|
7 |
C |
p.
|
artikel
|
| 91 |
Phosphorus encapsulated gallium nitride and aluminum nitride nanotubes as nonenzymatic sensors for fructose, glucose, and xylose sugars as biomarkers for diabetes-mellitus: Outlook from computational study
|
Imojara, Anna
|
|
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7 |
C |
p.
|
artikel
|
| 92 |
Photocatalytic activities of CTAB assisted ZrO2, V2O5, and ZrO2-V2O5 composite by precipitation process and their studies on structural, morphological and optical properties
|
Mekala, R.
|
|
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7 |
C |
p.
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artikel
|
| 93 |
Photodegradation of Methyl violet using Ag modified TiO2 nanotubes by UV and UV/ H2O2
|
Sherly R, Ashega
|
|
|
7 |
C |
p.
|
artikel
|
| 94 |
Photodegradation of rhodamine B over g-C3N4-FeVO4 hetero-structured nanocomposite under solar light irradiation
|
Routray, Chittaranjan
|
|
|
7 |
C |
p.
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artikel
|
| 95 |
Physical, chemical, electronic and optical properties of CuO/NiO@n-Si thin films by drop casting method for p–n junction diode
|
Arulkumar, Elumalai
|
|
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7 |
C |
p.
|
artikel
|
| 96 |
Plant and bacteria mediated synthesis of TiO2 NPs for dye degradation in water. A review
|
Langa, Carol
|
|
|
7 |
C |
p.
|
artikel
|
| 97 |
Pressure effect on some physical properties of calcium oxide material
|
Bioud, N.
|
|
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7 |
C |
p.
|
artikel
|
| 98 |
Proton coupled electron transfer in tri-molecular system involving 7-Methylbenzo [a] pyrene and different phenol–base pairs: A case study for determining hydrogen bonding equilibrium constant
|
Munisamy, Venkatesan
|
|
|
7 |
C |
p.
|
artikel
|
| 99 |
Quantum Computational, Molecular structure interaction, Bonding, Spectral and Hiershfeld surface analysis of -2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-D-glucose-Anti-Hematologic cancer agent.
|
Vedhapriya, K.
|
|
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7 |
C |
p.
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artikel
|
| 100 |
Quantum computational, spectroscopic, ADMET, molecular docking and dynamics simulation revealing the inhibition of psoralidin against anti-tuberculosis
|
Mani, N.
|
|
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7 |
C |
p.
|
artikel
|
| 101 |
Quantum computational, spectroscopic characterization, Hirshfeld analysis & molecular docking studies on p-toluenesulfonic acid (p-TSA) or tosylic acid
|
Pathan, Hero Khan
|
|
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7 |
C |
p.
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artikel
|
| 102 |
Quantum computations of non-steroidal anti-inflammatory drug molecules using Density Functional Theory
|
NC, Prachalith
|
|
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7 |
C |
p.
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artikel
|
| 103 |
Recent advances in In2S3-based photocatalysts for catalytic reduction of CO2
|
Mishra, Soumya Ranjan
|
|
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7 |
C |
p.
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artikel
|
| 104 |
Repurposing of monacolin K decorated BN nanoparticle on inhibition of HMG-CoA reductase: In silico approach
|
Khori, Vahid
|
|
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7 |
C |
p.
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artikel
|
| 105 |
Resonance energy transfer in electrostatically assembled donor-acceptor system based on blue-emitting InP quantum dots
|
Roy, Pradyut
|
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7 |
C |
p.
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RETRACTED: Nano-enhanced Drug Delivery of Dacarbazine using Heteroatoms (B, N, P, S) doped Ag-Functionalized Silicene Nanomaterials: Insight from Density Functional Theory
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Bassey, Victoria M.
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| 107 |
RETRACTED: Unraveling the impact of polar solvation on the molecular geometry, spectroscopy (FT-IR, UV, NMR), reactivity (ELF, NBO, HOMO-LUMO) and antiviral inhibitory potential of Cissampeline by molecular docking approach
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Odey, Michael O.
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7 |
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p.
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artikel
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| 108 |
Rheological characteristics and thermal studies of EG based Cu:ZnO hybrid nanofluids for enhanced heat transfer efficiency
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Kiruba, R
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7 |
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p.
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| 109 |
Role of hydrophobic side chain in urea induced protein denaturation at interface
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Gahtori, Preeti
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7 |
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p.
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artikel
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| 110 |
Room temperature magnetic ordering and in vitro antibacterial potency of Nd3+ doped CeO2 against the pathogenic bacterial strains
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Karmakar, A.
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7 |
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p.
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artikel
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| 111 |
Schmidt number's impact during the growth of mc-silicon ingot through directional solidification furnace for photovoltaic applications: A computational investigation
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Keerthivasan, T.
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7 |
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p.
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Sensing the formaldehyde pollutant by an enhanced BNC18 fullerene: DFT outlook
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Da'i, M.
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7 |
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p.
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artikel
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| 113 |
Spectroscopic (FT-IR, FT-Raman, NMR and UV–visible), ADMET and molecular docking investigation of aztreonam as anti-tuberculosis agent
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Mani, N.
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7 |
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p.
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artikel
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| 114 |
Spectroscopic (FTIR, FT-Raman, UV–Vis) studies, NMR, NBO analysis, molecular docking studies on 2-cyano-5-fluoropyridine and 3-cyano-2-fluoropyridine
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Vinodkumar, R.
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7 |
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p.
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artikel
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| 115 |
Stirring effect of CuS deposition over cotton thread for photocatalysis and electrical application
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Khushboo,
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7 |
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p.
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artikel
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| 116 |
Structural analysis, reactivity descriptors (HOMO-LUMO, ELF, NBO), effect of polar (DMSO, EtOH, H2O) solvation, and libido-enhancing potential of resveratrol by molecular docking
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Adindu, Eze A.
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7 |
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p.
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artikel
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| 117 |
Structural and dielectric properties of GdFeAsO ceramic material
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Mishra, Gyanendra Kumar
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7 |
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p.
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artikel
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| 118 |
Structural, and magnetic studies of a novel homemade spray pyrolysis synthesized Fe-doped CeO2 thin films
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Raja, S. Philip
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7 |
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p.
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artikel
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| 119 |
Structural and temperature dependent dielectric properties of doped Mn ferrite system
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Parmar, Lakhan Kumar
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7 |
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p.
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artikel
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| 120 |
Structural, chemical reactivity, topological, electronic and spectroscopic (Raman, SERS and UV-Vis) and antiviral investigation of Furo [3,2-c] pyridine-2-carbaldehyde
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R, Sravanthi
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7 |
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p.
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artikel
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| 121 |
Structural (monomer and dimer), spectroscopic (FT-IR, FT-Raman, UV–Vis and NMR) and solvent effect (polar and nonpolar) studies of 2‑methoxy-4-vinyl phenol
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Rajkumar, P.
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7 |
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p.
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artikel
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| 122 |
Structure, chemical reactivity, NBO, MEP analysis and thermodynamic parameters of pentamethyl benzene using DFT study
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Ojha, Jai Kishan
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7 |
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p.
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artikel
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| 123 |
Structure conformational, molecular docking and computational investigation of Methyl Linoleate
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Prabhu, C.
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7 |
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p.
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artikel
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| 124 |
Studies of monomer–dimer equilibria of methylene blue as a probe to investigate the solute–solvent and hydrophobic interactions in aqueous solutions of polyethylene glycols at 298 K
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Wani, Hemlata A.
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7 |
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p.
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artikel
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| 125 |
Studies on thiophene-thiazole-carbohydrazides as methicillin-resistant staphylococcus aureus (MRSA) agents: Insight from DFT and Molecular docking simulation
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Kechi, Eban L.
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7 |
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p.
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artikel
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| 126 |
Study of Tl-based perovskite materials TlZX3 (Z = Ge, Sn, Be, Sr; X = Cl, Br, I) for application in scintillators: DFT and TD-DFT approach
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Sharma, Pooja
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7 |
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p.
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artikel
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| 127 |
Synthesis, antimicrobial activity and molecular docking studies of novel hydantoin derivatives as potential phospholipase A2 inhibitors
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Theodore, Cynthia E.
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7 |
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p.
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artikel
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| 128 |
Synthesis, characterization and biological activity of zinc complexes of ethylenediamine and its derivatives
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Brabha, M. Jaya
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7 |
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p.
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| 129 |
Synthesis, crystal structure, DFT, Hirshfeld surface, 3D energy frameworks analysis and molecular docking of pyrimidine derivative: A theoretical and experimental approach
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Fatima, Aysha
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7 |
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p.
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artikel
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| 130 |
Synthesis, dielectric and impedance spectroscopy study of temperature stable Ta2O5 modified 0.85BaTiO3-0.15Bi(Mg0.5Ti0.5)O3 ceramics
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Manan, Abdul
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7 |
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p.
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artikel
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| 131 |
Synthesis, GCMS, spectroscopic, electronic properties, chemical reactivity, RDG, topology and biological assessment of 1-(3,6,6-trimethyl-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl)ethanone
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Dhanalakshmi, E.
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7 |
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p.
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artikel
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| 132 |
Synthesis of C. Benghanlensis NiO NPs for the degradation of malachite green and the removal of bacteria
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Mathekga, Kgadi
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7 |
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p.
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| 133 |
Synthesis, photophysical properties and nonlinear response of a bisquinoline A-D-A with aggregation-induced emission for potential application in optoelectronic devices
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Esquivel-González, O.
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7 |
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p.
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| 134 |
Synthesis, spectroscopic and surface morphological investigations of Co(II), Ni(II), Cu(II), and Zn(II) Schiff base macrocyclic complexes
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Pushpanathan, V.
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7 |
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| 135 |
The drug delivery of methimazole through the sensing function assessments of BeO fullerene-like particles: DFT study
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Salem-Bekhit, M.M.
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7 |
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p.
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| 136 |
The effective and sustainable application of a green amino acid-based corrosion Inhibitor for Cu metal
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Jabbar, Abdullah Hasan
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p.
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| 137 |
The effect of molybdenum dopant on rare earth metal chalcogenide material
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Ikhioya, Imosobomeh L.
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7 |
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p.
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| 138 |
The impact of lead on structural, electronic, and vibrational properties of pristine C36 and its boron, nitrogen-dopant C36 on pentagonal and hexagonal rings
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Kakil, Shaida Anwer
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7 |
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p.
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| 139 |
Theoretical insights into tunable electronic properties of graphene quantum dots through ZnO doping
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Ajeel, Fouad N.
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7 |
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p.
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| 140 |
Theoretical investigation, solvation effect, topology, NCI and molecular docking studies on potential Pemigatinib
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Kaviya, T.
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7 |
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p.
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| 141 |
Theoretical modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene (COCl2) gas
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Ngwang, Celine
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7 |
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| 142 |
Theoretical study of Fe-based biomimetic complexes interaction with nitrogen and hydrogen: energetics, QTAIM analysis, and the performance of xTB
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Hlinčík, Andrej
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7 |
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| 143 |
Tuning the thermoelectric properties of graphene nanoribbons by vacancy defect with Ge-doping
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Ajeel, Fouad N.
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7 |
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p.
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| 144 |
Tweaking and collating the structural, optical and magnetic properties of auto combusted lanthanum ferrites - study on effect of precursor concentration
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Adline Benila, S
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7 |
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| 145 |
Ultrafast ESIPT dynamics of 4-methyl-2,6-diformylphenol
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Nag, Probal
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7 |
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| 146 |
Understanding the binding interaction mechanism of i-motif with fluorophores: A biophysical approach
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Mohamed Ibrahim, Hibbana Fathima
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7 |
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p.
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| 147 |
Understanding the electronic structure of the alkaloid in scorpion venom through drug adsorption and molecular docking studies on COVID-19 proteins
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Ilavarasi, Anbumani Velmurugan
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7 |
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p.
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| 148 |
Understanding the influence of ethylene glycol on the microscopic behavior of imidazolium-based monocationic and dicationic ionic liquid
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Mahapatra, Amita
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7 |
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p.
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| 149 |
Utility of (MgO)12 nanocage as a chemical sensor for recognition of amphetamine drug: A computational inspection
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Hsu, Chou-Yi
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7 |
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p.
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