Chemical Physics Letters

Article	Citations
Theoretical investigation of supramolecular hydrogen-bonded choline chloride-based deep eutectic solvents using density functional theory	92
DFT and TDDFT studies of the new inorganic perovskite CsPbI3 for solar cell applications	81
A brief study on the kinetic aspect of the photodegradation and mineralization of BiOI-Ag3PO4 towards sodium diclofenac	80
Hazardous gases sensors based on conducting polymer composites: Review	72
Fabrication and characterization of CuO nanoplates based sensor device for ethanol gas sensing application	70
Synthesis and characterization of polyaniline-based biocomposites and their application for effective removal of Orange G dye using adsorption in dynamic regime	67
Entropy analysis of thermally radiating MHD slip flow of hybrid nanoparticles (Au-Al2O3/Blood) through a tapered multi-stenosed artery	66
Exploring the new potential antiviral constituents of Moringa oliefera for SARS-COV-2 pathogenesis: An in silico molecular docking and dynamic studies	65
Green synthesis of silver nanoparticles using fruits extracts of Syzygium cumini and their bioactivity	64
The role of Cd0.9Mg0.1S nanofillers on the structural, optical, and dielectric properties of PVA/CMC polymeric blend	61
Performance of curing epoxy resin as potential anticorrosive coating for carbon steel in 3.5% NaCl medium: Combining experimental and computational approaches	61
Preparation and optical investigation of green luminescent ternary terbium complexes with aromatic β-diketone	60
Synthesis techniques and applications of rare earth metal oxides semiconductors: A review	60
Crystal structure and photoluminescence investigations of Y3Al5O12:Dy3+ nanocrystalline phosphors for WLEDs	59
ZnS microspheres-based photoconductor for UV light-sensing applications	59
A fractional model for the kerosene oil and water-based Casson nanofluid with inclined magnetic force	58
Facile synthesis of Yb3+-Zn2+ substituted M type hexaferrites: Structural, electric and photocatalytic properties under visible light for methylene blue removal	58
Implementation of modified Buongiorno’s model for the investigation of chemically reacting 58
Adsorption performance of chitosan Schiff base towards anionic dyes: Electrostatic interaction effects	57
Green synthesis, characterization and photocatalytic activity of silver nanoparticles synthesized with Nigella Sativa seed extract	55
Synthesis and performance of two ecofriendly epoxy resins as a highly efficient corrosion inhibition for carbon steel in 1 M HCl solution: DFT, RDF, FFV and MD approaches	54
Ultra dynamic water repellency and anti-icing performance of superhydrophobic ZnO surface on the printed circuit board (PCB)	53
Green synthesis of silver nanoparticles using Kalanchoe pinnata leaves (life plant) and their antibacterial and photocatalytic activities	53
Combined effect of induced magnetic field and thermal radiation on ternary hybrid nanofluid flow through an inclined catheterized artery with multiple stenosis	50
Combustion derived color tunable Sm3+ activated BaLaAlO4 nanocrystals for various innovative solid state illuminants	50

Tuning the optoelectronic properties of indacenodithiophene based derivatives for efficient photovoltaic applications: A DFT approach	49
Cd0.9Co0.1S nanostructures concentration study on the structural and optical properties of SWCNTs/PVA blend	47
The coupled AgI/BiOI catalyst: Synthesis, brief characterization, and study of the kinetic of the EBT photodegradation	47
Enhanced photocatalytic performance of BaTiO3/g-C3N4 heterojunction for the degradation of organic pollutants	45
Cool-white illumination characteristics of combustion-derived novel single-phase Sr9Al6O18: Dy3+ nanomaterials for NUV induced WLEDs and solar cells	43
First-principles calculations to investigate structural, electronic, elastic, optical and transport properties of halide double perovskites Cs2ABF6 (AB = BiAu, AgIr, CuBi, GaAu, InAs, InAg, InAu, InSb	43
Preparation of magnetite-nanoparticle-decorated NiFe layered double hydroxide and its adsorption performance for congo red dye removal	42
Tuning the optoelectronic properties of scaffolds by using variable central core unit and their photovoltaic applications	42
Ag nanoparticles synthesized by Datura metel L. Leaf extract and their charge density distribution, electrochemical and biological performance	41
Polyaniline (PANI)-manganese dioxide (MnO2) nanocomposites as efficient electrode materials for supercapacitors	41
DFT and molecular dynamic simulation for the dielectric property analysis of polyimides	41
Cool white light emanation and photo physical features of combustion derived Dy3+ doped ternary yttrate oxide based nanophosphors for down converted WLEDs	40
Microwave-assisted synthesis of Zr-based metal–organic framework (Zr-fum-fcu-MOF) for gas adsorption separation	40
On the sensitivity-enhancement in plasmonic biosensor with photonic spin Hall effect at visible wavelength	39
A DFT study of the electronic, optical, and mechanical properties of a recently synthesized monolayer fullerene network	39
Ag+ ion substituted CuFe2O4 nanoparticles: Analysis of structural and magnetic behavior	39
Crystal structure engineering and optical analysis of novel greenish Sr9Al6O18:Er3+ nanomaterials for NUV excitable cool-white LED applications	38
Equilibrium, kinetic and thermodynamic studies for evaluation of adsorption capacity of a new potential hybrid adsorbent based on polyaniline and chitosan for Acetaminophen	38
Themo-bioconvection of gyrotactic microorganisms in a polymer solution near a perforated Riga plate immersed in a DF medium involving heat radiation, and Arrhenius kinetics	37
Rapid melting and revitrification as an approach to microsecond time-resolved cryo-electron microscopy	37
Thermal prospective of Casson nano-materials in radiative binary reactive flow near oblique stagnation point flow with activation energy applications	37
Multicolor luminescence evolving from single-phase Eu3+/Tb3+ co-doped SrLaAlO4 nanomaterials for advanced photonic appliances	37
Effect of anionic/nonionic surfactants on the wettability of coal surface	37
Lawsonia inermis mediated synthesis of ZnO/Fe2O3 nanorods for photocatalysis – Biological treatment for the enhanced effluent treatment, antibacterial and antioxidant activities	37
Machine learning lattice constants for spinel compounds	36
Preparation of multicolor carbon dots with high fluorescence quantum yield and application in white LED	36
Synthesis and characterization of nickel oxide (NiO) nanoparticles using an environmentally friendly method, and their biomedical applications	36
The adsorption of Tenofovir in aqueous solution on activated carbon produced from maize cobs: Insights from experimental, molecular dynamics simulation, and DFT calculations	36
Understanding solvent polarity dependent excited state behavior and ESIPT mechanism for 2-benzo[b]thiphen-3-yl-3-hydroxy-6-methoxy-chroman-4-one compound	35
A multi-residue electrochemical biosensor based on graphene/chitosan/parathion for sensitive organophosphorus pesticides detection	35
Probing into multifunctional deep orange-red emitting Sm3+-activated zincate based nanomaterials for wLED applications	35
Structural, spectroscopic and optical analysis of green-glowing BaLaAlO4:Er3+ nanomaterials for photonic applications	35
Facile synthesis of NiCo2O4 nanostructure with enhanced electrochemical performance for supercapacitor application	35
Influence of Nb2O5 crystal structure on photocatalytic efficiency	35
High-strength and highly electrically conductive hydrogels for wearable strain sensor	35
Enhanced photocatalytic activity of Zn3(PO4)2/ZnO composite semiconductor prepared by different methods	35
Fabrication, microstructure, morphological and magnetic properties of W-type ferrite by co-precipitation method: Antibacterial activity	35
Theoretical insights into photochemical behavior and ESIPT mechanism for 2,6-dimethyl phenyl derivatives	34
Fabrication of superhydrophobic surface on stainless steel by two-step chemical etching	34
Structural investigation of Bi2O3-P2O5-B2O3-V2O5 quaternary glass system by Raman, FTIR and thermal analysis	34
Double exothermic reaction of viscous dissipative Oldroyd 8-constant fluid and thermal ignition in a channel	34
First-principles research on adsorption properties of o-xylene and styrene on 5–8 phosphorene sheets	33
Evolution of the physicochemical and photocatalytic properties of BaO embedded in bismuth phosphovanadates glasses	32
Identification of potential inhibitors of SARS-CoV-2 papain-like protease from tropane alkaloids from Schizanthus porrigens: A molecular docking study	32
Identification of the different contributions of pseudocapacitance and quantum capacitance and their electronic-structure-based intrinsic transport kinetics in electrode materials	32
Fabrication of Magnesium oxide nanoparticles using combustion method for a biological and environmental cause	32
Investigation on antibacterial and hemolytic properties of magnesium-doped hydroxyapatite nanocomposite	32
Fabrication and characterization of organometallic nanocomposite for efficient abatement of dye laden wastewater: CCD optimization, adsorption mechanism, co-existing ions, and cost analysis	32
Generation of cost-effective conventional-combustion derived novel green-luminous BaLa2ZnO5:Er3+ nanomaterials for high quality illumination in WLEDs and solar-cells	32
An in-silico study on selected organosulfur compounds as potential drugs for SARS-CoV-2 infection via binding multiple drug targets	31

NiO nanoparticles synthesized by using Tagetes erecta L leaf extract and their activities for photocatalysis, electrochemical sensing, and antibacterial features	31
Functionalization effect on the corrosion inhibition of novel eco-friendly compounds based on 8-hydroxyquinoline derivatives: Experimental, theoretical and surface treatment	31
Unravelling the effect of crystal dislocation density and microstrain of titanium dioxide nanoparticles on tetracycline removal performance	31
Microwave-aided synthesis of BiOI/g-C3N4 composites and their enhanced catalytic activities for Cr(VI) removal	30
Multivariate curve resolution analysis of operando XAS data for the investigation of the lithiation mechanisms in high entropy oxides	30
Sensitive and selective detection of Cu2+ and Pb2+ ions using Field Effect Transistor (FET) based on L-Cysteine anchored PEDOT:PSS/rGO composite	30
Kagome phosphorene molecular device for sensing chloropicrin and phosgene – A first-principles study	30
Computational biomedical simulations of hybrid nanoparticles (Au	30
Preparation of well-developed mesoporous activated carbon fibers from plant pulp fibers and its adsorption of methylene blue from solution	30
A comprehensive DFT analysis on structural, electronic, optical, thermoelectric, SLME properties of new Double Perovskite Oxide Pb2ScBiO6	29
Synthesis and testing of polyaniline grafted functional magnetite (Fe3O4) nanoparticles and rGO based nanocomposites for supercapacitor application	29
Mechanistic insight into the adsorption and photocatalytic activity of a magnetically separable γ-Fe2O3/Montmorillonite nanocomposite for rhodamine B removal	29
Ascorbic acid stabilized copper nanoclusters as fluorescent probes for selective detection of tetracycline	29
Highly efficient green-glimmering Y3Al5O12:Er3+ NPs for next generation electro-optic appliances, mainly white-LEDs and solar-cells	28
Size effect of Au nanoparticles in Au-TiO2-x photocatalyst	28
Exploring the electronic, mechanical, anisotropic and optical properties of the Sc-Al-C MAX phases from a first principles calculations	28
Enhanced electromagnetic wave absorption properties of Ni magnetic coating-functionalized SiC/C nanofibers synthesized by electrospinning and magnetron sputtering technology	28
Sustainable use of chemically modified tyre rubber in concrete: Machine learning based novel predictive model	28
Construction of Bi2WO6/ZnIn2S4 with Z-scheme structure for efficient photocatalytic performance	28
Graphene quantum dots incorporated UiO-66-NH2 as a promising photocatalyst for degradation of long-chain oleic acid	28
Stabilization of silver nanoparticles in crosslinked polymer colloids through chelation for catalytic degradation of p-nitroaniline in aqueous medium	28
Facile ball-milling synthesis of WO3/g-C3N4 heterojunction for photocatalytic degradation of Rhodamine B	28
Dynamical behaviour of magneto-copper-titania/water-ethylene glycol stream inside a gyrating channel	28
Effect of aqueous electrolytes on h-WO3 nanorods as an electrode material for supercapacitor application	28
Crystal configuration, luminescence dynamics and facile combustion-fabrication of high-brightness YAG:Sm3+ nanomaterials towards competent illuminating appliances, especially WLEDs and solar-cells	28
Porous graphitic carbon nitride nanosheets for photocatalytic degradation of formaldehyde gas	27
Long-term stability prediction of polyacrylamide-type polymers at harsh conditions via thermogravimetric analysis	27
Impact of entropy analysis and radiation on transportation of MHD advance nanofluid in porous surface using Darcy-Forchheimer model	27
Effect of hydrothermal temperature on structural, optical and electrochemical properties of α-MnO2 nanostructures for supercapacitor application	27
Heteroleptic luminous ternary europium Complexes: Synthesis, electrochemical and photophysical investigation	27
A DFT investigation of the electronic, optical, and thermoelectric properties of pentadiamond	27
Piezocatalytic performance difference of graphitic carbon nitride (g-C3N4) derived from different precursors	27
Glucose-assisted ball milling preparation of silver-doped biphasic TiO2 for efficient photodegradation of Rhodamine B: Effect of silver-dopant loading	27
Structural and photophysical measurements of Er3+ doped Gd4Al2O9 nanophosphors for NUV excitable solid-state lighting applications	27
Preparation and characterization of TiO2 thin film electrode for optoelectronic and energy storage Potentials: Effects of Co incorporation	27
Replica-permutation molecular dynamics simulations of an amyloid-β(16–22) peptide and polyphenols	26
Novel montmorillonite nanosheets-based hydrogel beads with high adsorption performance and structural strength for removal of dyes and heavy metals	26
Preparation, spectroscopic and thermal investigation of fluorinated Sm(III) β-diketonates with bidentate N donor ligands	26
Glycine-assisted hydrothermal synthesis of pure and europium doped CeO2 nanoparticles and their structural, optical, photoluminescence, photocatalytic and antibacterial properties	26
Adsorption of gas molecule on Rh, Ru doped monolayer MoS2 for gas sensing applications: A DFT study	26
Study on ultralight and flexible Fe3O4/melamine derived carbon foam composites for high-efficiency microwave absorption	26
A novel method for facile preparation of recoverable Fe3O4@TiO2 core-shell nanospheres and their advanced photocatalytic application	26
Enhanced photocurrent of perovskite solar cells by dual-sensitized β-NaYF4:Nd3+/Yb3+/Er3+ up-conversion nanoparticles	26
Green synthesis of zinc oxide nanoparticles using Ficus carica leaf extract and their bactericidal and photocatalytic performance evaluation	26
Perovskite type BaSnO3-reduced graphene oxide nanocomposite for photocatalytic decolourization of organic dye pollutant	25
Preparation of sulfonated carbon derived from orange peel and its application in esterification	25
Theoretical insights into anisotropies in elastic and thermal properties of ternary β-M4AlN3 (M = V, Nb, Ta) nitrides by first-principles calculations	25
Soot formation of n-decane pyrolysis: A mechanistic view from ReaxFF molecular dynamics simulation	25
Interaction studies of dichlobenil and isoproturon on square-octagon phosphorene nanotube based on DFT frame work	25
Thermal analysis of a radiative nanofluid over a stretching/shrinking cylinder with viscous dissipation	25
Molecular interaction studies of styrene on single and double-walled square-octagon phosphorene nanotubes – First-principles investigation	25
Can C24N24 cavernous nitride fullerene be a potential anode material for Li-, Na-, K-, Mg-, Ca-ion batteries?	25
Differentiating the protein dynamics using fluorescence evolution of tryptophan residue(s): A comparative study of bovine and human serum albumins upon temperature jump	25
Comparative study of different non-Newtonian fluid over an elaborated sheet in the view of dual stratified flow and ohmic heat	24
Clitorea ternatea-mediated silver nanoparticle-doped hydroxyapatite derived from cockle shell as antibacterial material	24
Construction and photocatalytic properties of WS2/MoS2/BiOCl heterojunction	24
Effect of surfactants and pH values on stability of γ-Al2O3 nanofluids	24
Chemisorption of gadolinium ions on 2D-graphitic carbon nitride nanosheet for enhanced solid-state supercapacitor performance	24
In silico studies on stilbenolignan analogues as SARS-CoV-2 Mpro inhibitors	24
Prediction of thermodynamic properties for sulfur dimer	24
Comparison of highly active Type-I and Type-II heterojunction photocatalytic composites synthesized by electrospinning for humic acid degradation	24
Phenol removal from aqueous solution using synthetic V-shaped organic adsorbent: Kinetics, isotherm, and thermodynamics studies	24
Can TDDFT render the electronic excited states ordering of Azine derivative? A closer investigation with DLPNO-STEOM-CCSD	24
Performance of dye-sensitized solar cells by utilizing Codiaeum Variegatum Leaf and Delonix Regia Flower as natural sensitizers	24
Graphene quantum dots/ZnO nanocomposite: Synthesis, characterization, mechanistic investigations of photocatalytic and antibacterial activities	23
Design of p-n heterojunction on mesoporous ZnO/Co3O4 nanosheets for triethylamine sensor	23
Efficient and stable iron-copper montmorillonite heterogeneous Fenton catalyst for removing Rhodamine B	23
Polyaniline/activated carbon/copper ferrite (PANI/AC/CuF) based ternary composite as an efficient electrode material for supercapacitor	23
Theoretical study on thienothiophene core hole-transporting materials in perovskite solar cells: S atom position effect	23
Simultaneous determination of ascorbic acid, dopamine, and uric acid with polyaniline/hemin/reduced graphite oxide composite	23
Electrical conductivity and hydrophobicity of graphene oxide-modified carbon nanofibers	23
Synthesis and photocatalytic performance of copper sulfide by a simple solvothermal method	23
Evaluation of quinoxaline-2(1H)-one, derivatives as corrosion inhibitors for mild steel in 1.0 M acidic media: Electrochemistry, quantum calculations, dynamic simulations, and surface analysis	23
Evaluation of Cephalexin and Amoxicillin removal from aqueous media using activated carbon produced from Aloe vera leaf waste	23
Calculation of vertical and adiabatic ionization potentials for some benzaldehydes using hybrid DFT, multilevel G3B3 and MP2 methods	23
Effect of sulfur deficiency on the structural, optical and electronic properties of MnS nanostructures	23
Synthesis and characterization of ZnFe2O4 nanoparticles on infrared radiation by xerogel with sol-gel method	23
Marigold shaped mesoporous composites Bi2S3/Ni(OH)2 with n-n heterojunction for high efficiency photocatalytic hydrogen production from water decomposition	22
A novel sulfide-modified nanoscale zero valent iron supported on porous anion exchange resin composite for Cr(VI) effective removal from waste	22
Synthesis, characterization, and photocatalytic activity of PPy/SnO2 nanocomposite	22

Magnetized peristaltic transportation of Boron-Nitride and Ethylene-Glycol nanofluid through a curved channel	22
Mechanical and fracture properties of calcium silicate hydrate and calcium hydroxide composite from reactive molecular dynamics simulations	22
Mesoporous hexagonal nanorods of NiCo2O4 nanoparticles via hydrothermal route for supercapacitor application	22
Cadmium removal from diluted wastewater by using high-phosphorus-culture modified microalgae	22
Efficient and selective adsorption of cationic dyes with regenerated cellulose	22
Green synthesis of CuO nanostructures with bactericidal activities using Simarouba glauca leaf extract	22
Green synthesis of magnetite nanoparticles using peel extract of jengkol (Archidendron pauciflorum) for methylene blue adsorption from aqueous media	22
Review: Progress in synthesis, properties and application of amino acid surfactants	22
DFT molecular modeling of A2-D-A1-D-A2 type DF-PCIC based small molecules acceptors for organic photovoltaic cells	22
Counterintuitive bond paths: An intriguing case of the C	22
Multistep rational molecular design and combined docking for discovery of novel classes of inhibitors of SARS-CoV-2 main protease 3CLpro	22
Neuroprotective immunity by essential nutrient “Choline” for the prevention of SARS CoV2 infections: An in silico study by molecular dynamics approach	22
Hydrophobic silica aerogels prepared by microwave irradiation	21
Enhanced thermal effectiveness for electrokinetically driven peristaltic flow of motile gyrotactic microorganisms in a thermally radiative Powell Eyring nanofluid flow with mass transfer	21
Pre-post redox electron transfer regioselectivity at the alanine modified nano graphene electrode interface	21
Facile synthesis of MoO3 nanoplates based NO2 gas sensor: Ultra-selective and sensitive	21
Photocatalytic property of silver enhanced Ag/ZnO composite catalyst	21
The antioxidant capacity of myricetin. A molecular electrostatic potential analysis based on DFT calculations	21
Chemical reaction impact in dual diffusive non-Newtonian liquid featuring variable fluid thermo-solutal attributes	21
Synthetic approach to achieve halo imine units: Solid-state assembly, DFT based electronic and non linear optical behavior	21
Metal organic frameworks derived active functional groups decorated manganese monoxide for aqueous zinc ion battery	21
The role played by structural and energy parameters of β-Diketones derivatives as antenna ligands in Eu(III) complexes	21
Photocatalytic activity and antibacterial efficacy of titanium dioxide nanoparticles mediated by Myristica fragrans seed extract	21
Molecular dynamics simulation of cross-linking processes and material properties for epoxy resins using first-principle calculation combined with global reaction route mapping algorithms	21
Analysis of energy transport considering Arrhenius activation energy and chemical reaction in radiative Maxwell nanofluid flow	21
SF6 and SOF2 interaction studies on novel Tricycle Red Phosphorene sheets based on first-principles studies	21
Impurity effect on thermal properties of tuned quantum dot/ring systems	20
Realization of tricolor luminescence from novel Sr5Al2O8:Sm3+, Er3+& Dy3+ nanomaterials for advanced photonic applications	20
Electrochemical Non-enzymatic sensor based on Co-H2ABDC Metal Organic Framework for detection of glyphosate	20
Removal of methylene blue from water by ultrasound-assisted adsorption using low-cost bentonites	20
Hierarchical mesoporous hollow Ce-MOF nanosphere as oxidase mimic for highly sensitive colorimetric detection of ascorbic acid	20
Synthesis and characterization of polyaniline/nickel oxide composites for fuel additive and dyes reduction	20
Synthesis, computational, spectroscopic, hirshfeld surface, electronic state and molecular docking studies on diethyl-5-amino-3-methylthiophene-2,4-dicarboxylate	20
Removal of amaranth dye by modified Ngassa clay: Linear and non-linear equilibrium, kinetics and statistical study	20
Photocatalytic and antibacterial performance of iron oxide nanoparticles formed by the combustion method	20
Meta-analysis on homogeneous-heterogeneous reaction effects in a sinusoidal wavy curved channel	20
Electron transport in C3N monolayer: DFT analysis of volatile organic compound sensing	19
A computational investigation of the activation of allene (H2C = C = CHR; R = H, CH3, CN) by a frustrated phosphorous/boron Lewis pair	19
Room-temperature ethanol sensor based on ZIF-67 modified silicon nanowires with expanded detection range and enhanced moisture resistance	19
Potassium and iodide codoped mesoporous titanium dioxide for enhancing photocatalytic degradation of phenolic compounds	19
Linear and nonlinear optical properties of 2-Aminopyridinium fumarate fumaric acid single crystal for optoelectronic device applications	19
The elastic anisotropy, electronic and optical properties of Bi4Si3O12, Bi2SiO5, Bi12SiO20 and Bi2Si3O9 crystals from first-principles calculations	19
Strain engineering of Janus ZrSSe and HfSSe monolayers and ZrSSe/HfSSe van der Waals heterostructure	19
Enhanced UV emission and supercapacitor behavior of Zn doped CeO2 quantum dots	19
Dynamic properties of SARS-CoV and SARS-CoV-2 RNA-dependent RNA polymerases studied by molecular dynamics simulations	19
Cadmium sulfide nanoparticles: Synthesis, brief characterization and experimental design by response surface methodology (RSM) in the photodegradation of ranitidine hydrochloride	19
Investigations on experimental, theoretical spectroscopic, electronic excitations, molecular docking of Sulfaguanidine (SG): An antibiotic drug	19
Facet-dependent flower-like BiOBr with exposed the (0 0 1) and (0 1 0) facets for enhanced charge carrier transfer and photocatalytic oxidation activity	18
Enhanced electrical and magnetic properties of CuO/MgO nanocomposites	18
Effects of heteroatom and aliphatic chains of asphaltene molecules on their aggregation properties in aromatics Solvents: A molecular dynamics simulation study	18
An organic benzimidazolium benzilate (BDBA) crystal: Structural description, spectral investigations, DFT calculations, thermal, photoluminescence, linear and nonlinear optical analysis	18
Hydrogen storage on chains-terminated fullerene C20 with density functional theory	18
Enhanced photocatalytic degradation efficiency of graphitic carbon nitride-loaded CeO2 nanoparticles	18
Enhanced gas sensing and photocatalytic activity of reduced graphene oxide loaded TiO2 nanoparticles	18
Coffee waste-derived porous carbon based flexible supercapacitors	18
Two-dimensional Si2BN nanoflakes for efficient removal of heavy metals	18
Structural and optical behavior of nano-scaled luminous green-emitting Ca9Y(PO4)7:Tb3+ phosphor for competent lighting devices	18
Density functional theory investigation on structural, mechanical, electronic and vibrational properties of Heusler alloys AlXIr2 (X = Co, Cr, Cu, Fe and Zn)	18
Synthesis of Graphene-MoS2 composite based anode from oxides and their electrochemical behavior	17
Biological perspective of thiazolide derivatives against Mpro and MTase of SARS-CoV-2: Molecular docking, DFT and MD simulation investigations	17
Studies on structural, optical, homo-lumo and mechanical properties of piperazinium p-hydroxybenzoate monohydrate single crystal for nonlinear optical applications	17
Selective and enhanced CO2 adsorption on fluorinated activated carbon fibers	17
Analytical solution for temperature equation of a fin problem with variable temperature-dependent thermal properties: Application of LSM and DTM-Pade approximant	17
Analysis on the secondary active site of FeN4-graphene for oxygen reduction reaction by DFT calculation	17
Nb-doped PtS2 monolayer for detection of C2H2 and C2H4 in on-load tap-changer of the oil-immersed transformers: A first-principles study	17
Ab-initio simulations of Li-based double perovksites A2LiInBr6 (A = Rb, Cs) for solar cell applications	17
Photocatalytic hydrogen production from water and wastepaper on Pt/TiO2 composites	17
Preparation and application of high performance PVDF/PS electrospinning film-based triboelectric nanogenerator	17
BSA stabilized copper nanoclusters as a highly sensitive and selective probe for fluorescence sensing of Fe3+ ions	17
Structural, magnetic, electronic, thermoelectric, optical and elastic properties of Co2Mn1-xTixGe Heusler alloys	17
Structural, optical and enhanced antibacterial activities of ZnO and (Co, Fe) co-doped ZnO nanoparticles by sol-gel combustion method	17
Influence of transition metal on the mechanical and electronic properties of RuB2 from first-principles calculations	17
Breaking down of low-biodegradation Acid Red 206 dye using bentonite/Fe3O4/ZnO magnetic nanocomposite as a novel photo-catalyst in presence of UV light	17
Effect of internal moisture on CH4 adsorption and diffusion of coal: A molecular simulation study	17
Identification of high affinity and low molecular alternatives of boceprevir against SARS-CoV-2 main protease: A virtual screening approach	17
Molecular dynamics simulation and in-situ MRI observation of organic exclusion during CO2 hydrate growth	17
Electrochemical detection of amoxicillin on 2D graphene-gold nanoparticle-Lacasse bio-interfaces: Combined experimental and theoretical study	17
Concomitant production of bioelectricity and hydrogen peroxide leading to the holistic treatment of wastewater in microbial fuel cell	17
Adsorption mechanism of polyacrylamide on kaolinite surface in the presence of Ca2+: Insights from DFT calculation	16
A crossed molecular beam investigation of the N(2D) + pyridine reaction and implications for prebiotic chemistry	16
Theoretical investigation of benzo(a)pyrene formation	16
Structural and luminescent characteristics of orthorhombic GdAlO3:Sm3+ nanocrystalline materials for solid state lighting	16
Modeling self-healing behavior of vitrimers using molecular dynamics with dynamic cross-linking capability	16
Tuning dimensionality TiO2/g-C3N4 heterostructure for enhanced elemental mercury removal performance under visible-light	16
Enhanced photocatalytic degradation of tetracycline antibiotic using m-BiVO4 photocatalyst under visible light irradiation	16
Estimation of spin contamination errors in DFT/plane-wave calculations of solid materials using approximate spin projection scheme	16
Effect of Zn dopant on SnO2 nano-pyramids for photocatalytic degradation	16
Synthesis of Bi2O3@BiOI@UiO-66 composites with enhanced photocatalytic activity under visible light	16
Study of BiOI/BiOIO3 composite photocatalyst for improved sterilization performance of fluorocarbon resin coating (PEVE)	16
Gamma radiation formation of sterculia gum-alginate-carbopol hydrogel dressing by grafting method for use in brain drug delivery	16
Near-Infrared photodetectors based on 2D Bi2S3	16
Transport of chemically reactive thixotropic nanofluid flow by convectively heated porous surface	16
Nanocasting nanoporous nickel oxides from mesoporous silicas and their comparative catalytic applications for the reduction of p-nitrophenol	16
Effect of preparation temperature on the structural, optical and electronic properties of co-doped ZnS nanostructures	16
Theoretical study on the electrical and mechanical properties of MXene multilayer structures through strain regulation	16