Chemical Physics

Article	Citations
Modulation of the magnetic, electronic, and optical behaviors of WS2 after metals adsorption: A first-principles study	51
Electronic, optical, and thermoelectric properties of perovskite BaTiO3 compound under the effect of compressive strain	44
Synergistic catalysis of Fe3O4/CuO bimetallic catalyst derived from Prussian blue analogues for the efficient decomposition of various organic pollutants	40
Investigation of glass forming ability, linear and non-linear optical properties of Ge-Se-Te-Sb thin films	36
Structural, electronic, mechanical and dynamical stability properties of LiAH3 (A = Sc, Ti & V) perovskite-type hydrides: A first principle study	32
Effects of functional groups of –NH2 and –NO2 on water adsorption ability of Zr-based MOFs (UiO-66)	31
Theoretical investigation of the effect of ambient pressure on bubble sonochemistry: Special focus on hydrogen and reactive radicals production	29
Remarkable enhancement of visible light driven photocatalytic performance of TiO2 by simultaneously doping with C, N, and S	28
Preparation and application of expanded and exfoliated vermiculite: A critical review	27
Ion dynamics and selectivity of Nav channels from molecular dynamics simulation	26
Effects of transition metal (Fe, Co & Ni) doping on structural, electronic and optical properties of CuO: DFT + U study	26
Boosting catalytic oxidation of propane over mixed-phase CoO-Co3O4 nanoparticles: Effect of CoO	25
Physical and optoelectronic properties of double halide perovskites A2CuSbX6 (A = Cs, Rb, K; X  = Cl, Br, I) based on first principles calculations	25
Adsorption properties of Cr modified GaN monolayer for H2, CO, C2H2 and C2H4	24
Morphology effect of CeO2 on Ni/CeO2 catalysts for selective hydrogenation of cinnamaldehyde	24
Temperature effects on hydrophobic interactions: Implications for protein unfolding	23
Electronic, elastic and piezoelectric properties calculations of perovskites materials type BiXO3(X = Al, Sc): DFT and DFPT investigations	23
Fabrication of Cr2S3-GO-TiO2 composite with high visible-light-driven photocatalytic activity on degradation of organic dyes	23
High photocatalytic performance of g-C3N4/WS2 heterojunction from first principles	23
First principles study of structural, optoelectronic and photocatalytic properties of SnS, SnSe monolayers and their van der Waals heterostructure	23
Tailoring of band gap to tune the optical and thermoelectric properties of Sr1-xBaxSnO3 stannates for clean energy; probed by DFT	23
Preparation of rice husk-derived porous hard carbon: A self-template method for biomass anode material used for high-performance lithium-ion battery	23
Torsion control of the electronic and optical properties of monolayer WS2: A first-principles study	22
Modeling oxygen ionic conductivities of ABO3 Perovskites through machine learning	22
One pot synthesis of 1T@2H-MoS2/SnS2 heterojunction as a photocatalyst with excellent visible light response due to multiphase synergistic effect	22

First principles details into the grafting of aryl radicals onto the free-standing and borophene/Ag(1 1 1) surfaces	21
Facile synthesis of Z-scheme Bi2O3/Bi2WO6 composite for highly effective visible-light-driven photocatalytic degradation of nitrobenzene	21
Effects of inlet velocity profiles of hybrid nanofluid flow on mixed convection through a backward facing step channel under partial magnetic field	21
Visible-light photocatalytic fuel cell with BiVO4/UiO-66/TiO2/Ti photoanode efficient degradation of Rhodamine B and stable generation of electricity	21
A permeable squeezed flow analysis of Maxwell fluid near a sensor surface with radiation and chemical reaction	21
An experimental FTIR-ATR and computational study of H-bonding in ethanol/water mixtures	21
Molecular simulation study of methane hydrate formation mechanism in NaCl solutions with different concentrations	20
A novel red-emitting fluorescent probe for the highly selective detection of Hg2+ ion with AIE mechanism	20
SnS2 monolayer and SnS2/graphene heterostructure as promising anchoring materials for lithium-sulfur batteries: A computational study	20
Preparation of Z-scheme Ag/AgBr/BiOBr composite photocatalyst for effective removal of organic pollutants	20
Nanocasting synthesis and highly-improved toluene gas-sensing performance of Co3O4 nanowires with high-valence Sn-doping	20
Machine learning bioactive compound solubilities in supercritical carbon dioxide	19
Theoretical analysis of the spodium bonds in HgCl2⋯L (L = ClR, SR2, and PR3) dimers	19
Study of Fe-doped and glucose-capped CeO2 nanoparticles synthesized by co-precipitation method	19
Computational study of elastic, structural stability and dynamics properties of penta-graphene membrane	18
Dynamics of bio-convection agrawal axisymmetric flow of water-based Cu-TiO2 hybrid nanoparticles through a porous moving disk with zero mass flux	18
Quantum chemical investigation of choline chloride-based deep eutectic solvents	18
Morphological transformation of rod-like to pebbles-like CoMoO4 microstructures for energy storage devices	18
Synthesis of novel visible light assisted Pt doped zinc vanadate (Pt/Zn4V2O9) for enhanced photocatalytic properties	18
Influence of Mo + F incorporation and point of zero charge on the dye degradation efficacy of ZnO thin films	17
The effect of side group on the dynamic behavior of anthracyclines on DOPG lipid membranes revealed by second harmonic generation and fluorescence	17
Improved synthesis of graphene oxide with controlled oxidation degree by using different dihydrogen phosphate as intercalators	17
Thermal properties of monolayer MoS2 and WS2/MoS2 heterojunction under three strain states	17
Impact of defect and doping on the structural and electronic properties of monolayer boron phosphide	16
How do magnetic, structural, and electronic criteria of aromaticity relate to HOMO – LUMO gap? An evaluation for graphene quantum dot and its derivatives	16
Theoretical prediction of Gibbs free energy and specific heat capacity of gaseous molecules	16
Can density functional theory ‘Cope’ with highly fluxional shapeshifting molecules?	16
Interaction of propionate and ethylamine on kagome phosphorene nanoribbons – A DFT study	16
Ruddlesden-Popper compound Sr2TiO4 doped with chalcogens for optoelectronic applications: Insights from first-principle calculations	16
Direct Z-scheme heterojunction rutile-TiO2/g-C3N4 catalyst constructed by solid grinding method for photocatalysis degradation	16
Sensing response of novel ε-antimonene nanosheet towards ethyl acetate and isopropyl acetate – A DFT insight	16
Fabrication, characterization of neutron and proton shielding investigation of tungsten oxide dispersed-ultra high Mw polyethylene	16
First-principles study on the hydrogen storage properties of MgH2(1 0 1) surface by CuNi co-doping	16
Enhanced visible light photocatalytic activity of Cu2+-doped Ag3PO4 nanoparticles	15
Degradation of lipid based drug delivery formulations during nebulization	15
Tunable electro-optical properties of doped chiral graphene nanoribbons	15
Atomistic understanding of gas separation through nanoporous DDR-type zeolite membrane	15
Simplified synthesis of N-doped carbon nanotube arrayed mesoporous carbon for electrochemical detection of amitrole	15
Reaction-diffusion of double exothermic couple stress fluid and thermal criticality with Reynold’s viscosity and optical radiation	14
Improving the colloidal stability of PEGylated BaTiO3 nanoparticles with surfactants	14
Interaction studies of diclofenac and ibuprofen molecules on armchair bismuthene nanotubes: A first-principles study	14
Insights into the influence mechanism of Mg2+ doping on hydration activity of kaolinite surface: A DFT calculation	14
Carbazole based D-πi-π-A dyes for DSSC applications: DFT/TDDFT study of the influence of πi-spacers on the photovoltaic performance	13
First-principles calculations to investigate structural, elastic, mechanical, electronic and optical characteristics of RbSrX3(X = Cl, Br)	13
Insight into the mechanisms of CO2 reduction to CHO over Zr-doped Cu nanoparticle	13
Size dependence in the electronic and optical properties of a BN analogue of two-dimensional graphdiyne: A theoretical study	13
Characterization the performances of twofold resveratrol integrated compounds in binding with SIRT1 by molecular dynamics simulation and molecular mechanics/generalized born surface area (MM/GBSA) cal	13
Experimental investigation and DFT calculation of different amine/ammonium salts adsorption on oxidized coal	13
Ethylbenzene and ethylene glycol molecular adsorption studies on novel P-silicane sheets - A first-principles investigation	13
First-principles calculation of the adhesion work, fracture toughness and tensile behavior of the Fe/MCs (M = Nb and Ta) interfaces by two different optimization methods	13

Influence of weak microwaves on spatial collision and energy distribution of water molecules	13
The fabrication of excitation-dependent fluorescence boron/nitrogen co-doped carbon quantum dots and their employment in bioimaging	13
An interpretable hybrid Machine learning prediction of dielectric constant of alkali halide crystals	13
Electronic, optical, magneto-optical, and thermoelectric properties of the SrS graphene-like under Cr impurity	12
Structure, stability, electronic and magnetic properties of monometallic Pd, Pt, and bimetallic Pd-Pt core–shell nanoparticles	12
Density functional theory calculations of diffusion barriers of organic molecules through the 8-ring of H-SSZ-13	12
Spectral characterization of the main pigments in the plant photosynthetic apparatus by theory and experiment	12
Atom classification with Machine Learning and correlations among physical properties of ZnO nanoparticle	12
Effect of uniaxial strain on structural, electronic and optical properties of	12
Catalytic oxidation mechanism of CO on FeN2-doped graphene	12
Consequences of dielectric mismatch on linear and third order nonlinear optical properties for CdS/ZnSe core/shell QD-matrix	12
Influence of supercell size on Gas-Surface Scattering: A case study of CO scattering from Au(1 1 1)	12
Molecular dynamics simulation and machine learning for predicting hydrogen solubility in water: Effects of temperature, pressure, finite system size and choice of molecular force fields	12
Theoretical investigation of optical properties of embedded plasmonic nanoparticles	12
Manipulating the orbital charge-currents of compressed Li and Na atom embedded in quantum plasma	12
Basis set truncation further clarifies vibrational coherence spectra	12
First-principles calculations to investigate structural, elastic, electronic, and thermoelectric properties of monolayer and bulk beryllium chalcogenides	12
Photoelectrochemical study of hydrothermally grown vertically aligned rutile TiO2 nanorods	11
First-principles calculations of structural, electronic, and optical properties of double perovskites Cs2Sn1-B I6 (B = Si, Ge; x = 0, 0.25, 0.50, 0.75, 1)	11
Novel linear/nonlinear dependence between the Viscosity Arrhenius parameters correlation in Newtonian liquids	11
In-situ fabrication of a phase continuous transition Bismuth iodide/Bismuth niobate heterojunction: Interface regulation and the enhanced photodegradation mechanism	11
Knoevenagel condensation reaction on a new highly-efficient La2O2CO3-TiO2 mixed oxide catalyst: Composition-effects on C C bond formation	11
D-A-D based reversible fluorescent probe for selective detection and cell imaging of copper ion	11
On the free radical redox chemistry of 5,6-dihydroxyindole	11
Carbonyl sulfide and dimethyl sulfide adsorption studies on novel square-octagon antimonene sheets – A first-principles study	11
Effects of cooling rate on the glass formation process and the microstructural evolution of Silver mono-component metallic glass	11
Regulating the excited state behaviors of 2-benzooxazol-2-yl-4,6-di-tert-butyl-phenol fluorophore by solvent polarity: A theoretical simulation	11
The graphene-supported non-noble metal catalysts activate ammonia decomposition: A DFT study	11
Structural, spectroscopic and electron collisional studies of isoxazole (C3H3NO)	11
Triplet 23	11
Electronic structures and optical properties of BiOBr/BiOI heterojunction with an oxygen vacancy	11
Adsorption of butyl xanthate on arsenopyrite (0 0 1) and Cu2+-activated arsenopyrite (0 0 1) surfaces: A DFT study	11
Ab-initio calculations combined with Monte Carlo simulation of the physical properties of Fe3S4 compound	11
Molecular dynamics simulations for initial formation process of polycyclic aromatic hydrocarbons in n-hexane and cyclohexane combustion	11
First-principles calculations to investigate electronic and optical properties of Ti	10
V2O5-Au nanocomposite film cathode with enhanced electrochemical performance for lithium-ion micro batteries	10
Chain-scission degradation mechanisms during sulfonation of aromatic polymers for PEMFC applications	10
Enhanced optoelectronic functionality of N + H codoped monoclinic WO3: A hybrid functional study	10
Mechanical properties of single-walled penta-graphene-based nanotubes: A DFT and Classical molecular dynamics study	10
First principles studies of electronic, mechanical and optical properties of Cr-doped cubic ZrO2	10
PVA –Bismuth zirconium oxide nanocomposites using BSA protein: Properties and their applications to WLEDs, anti-counterfeiting and forensic fields	10
π–π interactions between benzene and graphene by means of large-scale DFT-D4 calculations	10
Insights on the enhanced nitrogen dioxide sensing using doped boron nitride nanosheets through the quantum chemical studies	10
Rare Ag nanoparticles loading induced surface-enhanced pollutant adsorption and photocatalytic degradation on Ti3C2Tx MXene-based nanosheets	10
Gas-sensing properties of Pb, Pd modified C3N4 for SF6 decomposition products detection: A DFT study	10
The tunable electronic structure and optical properties of vacancy-ordered double perovskites Tl2PdBr Cl6- (x = 0, 2, 4, 6)	10
A theoretical study on mechanism and kinetics of the C2H3 + C2H3 recombination and the isomerization and dissociation of butadiene	10
Interaction of AMOT@CS NPs and AMOT drug with bovine serum albumin: Insights from spectroscopic and molecular docking techniques	10
Computational investigations of optoelectronic properties of K2ScAuX6 (X = Cl, Br) double perovskites for energy harvesting devices	10
Sensitive sensing platform based on NiO and NiO-Ni nanoparticles for electrochemical determination of Metronidazole	10
Theoretical insights into the excited-state single and double proton transfer processes of DEASH in water	10
First-principle study on the magnetic and optical properties of SnO2 doped with Fe2+/3+ and oxygen vacancies at different ratios	10
Theoretical study of the low-lying doublet and quartet electronic states of 7Li16O molecule including spin-orbit coupling effect and a new limit to the adiabatic ionization energy	10
A 1,3,4-thiadiazole functionalized Schiff base based fluorescence enhancement and colorimetric probe for detection of Cu (II) ion and its potential applications	10
N + O2(v) collisions: reactive, inelastic and dissociation rates for state-to-state vibrational kinetic models	10
Preparation, surface acidity and catalytic performance of Beta/ZSM-5 composite molecular sieve	10
Bipolar magnetic semiconductor materials based on 2D Fe2O3 lattice	10
First-principles calculations to investigate electronic properties of ZnO/PtSSe van der Waals heterostructure: Effects of vertical strain and electric field	10
A TD-CIS study of high-harmonic generation of uracil cation fragments	10
Tunable transport of a methane-water mixture through a carbon nanotube	9
Insights into theoretical detection of CO2, NO, CO, O2, and O3 gases molecules using Zinc phthalocyanine with peripheral mono and tetra quinoleinoxy substituents: Molecular geometries, Electronic prop	9
Comparative study on model parameter evaluations for the energy transfer dynamics in Fenna–Matthews–Olson complex	9
Calix[4]pyrrole based scrupulous probe for track on of tryptophan: Host-guest interaction, in silico modeling and molecular docking insights	9
First principles study of the effect of Cu/Ag/Au single doping and point defects on the magnetic and photocatalytic properties of ZnO	9
Role of solid-liquid interaction energy on anomalous thermal conductivity enhancement in well-dispersed dilute nanofluids studied by equilibrium molecular dynamics	9
MoS2 composite hydrogel supported by two-dimensional montmorillonite nanosheets for Pb2+ removal from water	9
Investigation of [CHCl3-CH3OH] complex using matrix-isolation IR spectroscopy and quantum chemical calculation: Evidence of hydrogen- and halogen-bonding interaction	9
Studies on the interaction of salicylic acid and its monohydroxy substituted derivatives with bovine serum albumin	9
Investigation on the photocatalytic property of direct Z-type van der Waals g-C3N4/AlN heterojunction and its mechanism	9
First-principles study of the monolayer MoSeTe for gas sensing applications	9
Kinetic study on initial surface reaction of titanium dioxide growth using tetrakis(dimethylamino)titanium and water in atomic layer deposition process: Density functional theory calculation	9
Searching for potential inhibitors of SARS-COV-2 main protease using supervised learning and perturbation calculations	9
Observing the structural variations on binary complex vesicle surfaces and the influence on molecular transportation	9
Relationship between ion vacancy mobility and hysteresis of perovskite solar cells	9
Band gap analysis and correlation with glass structure in phosphate glasses melted with various allotropes of carbon	9
Rare-earth-free blue-emitting of Te4+ doped YAl3(BO3)4 phosphors	9
A numerical study of droplet impact on solid spheres: The effect of surface wettability, sphere size, and initial impact velocity	9
Directional nature of hydrophobic interactions: Implications for the mechanism of molecular recognition	9
Influence of TiO2 concentration on the characteristics of ZnO nanoparticles fabricated via sonication assisted with gelatin	9
The effects of different substitution heterocycles on ESIPT processes for three 2-(2′-hydroxybenzofuran)-benzoxazole compounds	9

An organic-inorganic hybrid hole transport bilayer for improving the performance of perovskite solar cells	9
ZnS/MoS2 film grown on Mo foil as binder free electrode for supercapacitor	9
First principle study of the electronic and catalytic properties of palladium-silver (PdAg) alloys catalyst for direct liquid fuel cells	8
S vacancy enhanced ferromagnetism in Mn-doped monolayer MoS2: A hybrid functional study	8
Numerical study on optoelectronic properties of alkaline-earth metal doped g-C3N4	8
Controllable preparation and photocatalytic activity of hierarchical flower-like microspheres clustered by ZnO porous nanosheets	8
Resistivity and magnetoresistance behaviors of La0.7Sr0.3MnO3-BiFeO3 matrix-particles composites	8
Optical and structural properties of single source precursor based pure and Cu-doped antimony sulphide thin films by physical vapour deposition assisted technique	8
Influence of the preparation method and silver content on the nature of active sites in Ag/CeO2 catalysts used for propylene oxidation	8
First-principles calculations of the structural, electronic and optical properties of Cs2AgxNa1-xInBr6 double perovskites	8
Photochemical and photophysical properties of cis-stilbene molecule by electronic structure calculations and nonadiabatic surface-hopping dynamics simulations	8
Rate constants and molecular recombination pathways of oxygen from quasi-classical trajectory simulations of the	8
Synthesis of three-dimensional reduced graphene oxide aerogels as electrode material for supercapacitor application	8
Molecular-level insights into composition-dependent structure, dynamics, and hydrogen bonds of binary ionic liquid mixture from molecular dynamics simulations	8
Structures, energies, and bonding in the microsolvation of Na+	8
Magnetic and electronic properties of Zn-Ni ferrites: First principle calculations, mean-field theory, high-temperature series expansions and Monte Carlo study	8
Comparative study of charge characteristics in PCPDTBT:fullerenes solar cells	8
First, second and third order NLO response of alkaline earth metals doped C6O6Li6 organometallic complexes	8
Structural and electronic properties of Ln2Si6q: (Sm, Eu, Yb; q = 0, −1) clusters	8
Spodium and tetrel bonds involving Zn(II)/Cd(II) and their interplay	8
Doping effect of chalcogens on electronic and optical properties of perovskite LiNbO3 compound: Ab initio calculations	8
Theoretical study on Fe2C MXene as electrode material for secondary battery	8
Competitive adsorption of water and collector molecules on sulfide mineral surfaces	8
The role of intramolecular interactions on the stability of the conformers of a spiropyran derivative	8
Intriguing photophysical aspects of nitro substituted 2-(2′-hydroxyphenyl)benzothiazole (HBT) derivative: AIE in non-polar media?	8
Structural, electronic, and adsorbed properties of Be-rich nanoalloys: Be Pt (n = 1–10) clusters	8
Raman investigations and ab initio calculations of natural diamond-lonsdaleite originating from New Caledonia	8
Rare-class learning over Mg-doped ZnO nanoparticles	8
A comprehensive studies on photophysical and electrochemical properties of novel D-π-A thiophene substituted 1,3,4-oxadiazole derivatives for optoelectronic applications: A computational and experimen	8
Pentagonal bipyramid-shaped REGe6− (RE = Sc, Y, La, Ce, Pr, Nd, Pm, Sm, and Eu) clusters with adjustable magnetic moments	8
Molecular dynamics study of the effect of sodium and chloride ions on water-surfactant-hydrocarbon interfaces	7
Solid combustion synthesis of MnO2/NiO/Ag nanocomposites for efficient degradation of methylene blue and their antibacterial activity	7
Electronic band gap on graphene induced by interaction with hydrogen cyanide. An DFT analysis	7
Ab-initio study of structural, electronic, elastic, phonon properties, and phase transition path of sodium selenite	7
Investigations of the stability and electronic structures of U3Si2-Al: A first-principles study	7
Thermal transport across Cu-Metal-Carbon nanotube interfaces enhanced by effective interfacial interaction	7
Quantum chemistry calculations using energy derivatives on quantum computers	7
Effects of S doping and S/N co-doping on electronic structure and ion diffusion of LiFePO4	7
Alkaline-earth metal doping in spinel LiMn2O4 cathode materials for Li-ion batteries: Insights from first-principles calculations	7
Van der Waals heterostructure of Janus transition metal dichalcogenides monolayers (WSSe-WX2 (X=S, Se))	7
Spectroscopic investigation of the influence of Cu+ ions and plasmonic Cu particles on Ho3+ luminescence in phosphate glass	7
DFT study of hydrogen bonding between metal hydroxides and organic molecules containing N, O, S, and P heteroatoms: clusters vs. surfaces	7
Exploring the potential of inorganic cubic halide perovskites RbSrM3 (M=Cl, Br) for advanced optoelectronic applications: A DFT study	7
Synthesis of a novel axially substituted silicon phthalocyanine sensitizer for efficient singlet oxygen generation by comparing PDT and SPDT studies	7
Theoretical insights into the ring structures and aromaticity of neutral and ionic (SiO)0, ±(n = 2–4)	7
The selectivity consideration on Cu cluster between HER and CO2 reduction	7
Achieving molecular distinction in alcohols with femtosecond thermal lens spectroscopy	7
Making optical excitations visible – An exciton wavefunction extension to the time-dependent configuration interaction method	7
Concentration quenching of fluorescence in thin films of zinc-phthalocyanine	7
Sintering and deposition of homo- and heteronanoparticles of aluminum and nickel on aluminum (100) substrate	7
Adsorption of SF6 gas and insulating oil decomposition gas by CoO-doped SnSe monolayer in various environments: A study of strong adsorption performance	7
An experimental and theoretical study of the valence shell photoelectron spectrum of oxalyl chloride	7
High-pressure crystal polymorphs and multiple pathways in 1-hexyl-3-methylimidazolium perfluorobutanesulfonate ionic liquid	7
Pure-vibrational spectrum of diatomic molecules using an improved Pöschl–Teller potential	7
Zn modification of Beta zeolite: Effect on acid sites and propylene oxide rearrangement	7
FeO-Clinoptilolite nanoparticles: Brief characterization and its photocatalytic kinetics towards 2,4-dichloroaniline	7
Molecular modeling evaluation of the binding effect of five protease inhibitors to COVID-19 main protease	7
Regarding expressions of the oscillatory patterns in the 2D spectra of a displaced oscillator model	7
Lead-free halide double perovskites Rb2InSbX6 (X = F, Cl, Br, I): A first-principles study of structural and optoelectrical properties	7
First-principles investigation on Schottky barrier modification of graphene/CdSe heterojunction by the interlayer distance	7
Revisiting OD-stretching dynamics of methanol‑d4, ethanol-d6 and dilute HOD/H2O mixture with predefined potentials and wavelet transform spectra	7
Polymorphs of 2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetic acid (Diclofenac): Differences from crystallography, Hirshfeld surface, QTAIM and NCIPlots	7
Alkali-free synthesis of hexagonal star-like Fe-ethylene glycol (Fe-EG) complex and subsequently decomposition to α-Fe2O3 and Fe3O4/α-Fe/C composites	6
Validity of isothermal kinetic prediction by advanced isoconversional method	6
SnO2 coupled cobalt pyrite for Hg0 removal from simulated flue gas	6
Origin of poor photovoltaic performance of bis(tetracyanoantrathiophene) non-fullerene acceptor	6
The melting curves of tin, uranium, cadmium, thallium and indium metals under pressure	6
The adsorption activity and mechanism of common tourmalines for typical anionic and cationic dyes	6
A DFT study of CH4 adsorption on OMS-2 (1 1 0) surface with different types of oxygen vacancies	6
Binding of SARS-COV-2 (COVID-19) and SARS-COV to human ACE2: Identifying binding sites and consequences on ACE2 stiffness	6
Modifying side chain of non-fullerene acceptors to obtain efficient organic solar cells with high fill factor	6
Inhibition mechanism of cationic polyacrylamide on montmorillonite surface hydration: A molecular dynamics simulation study	6
Quantum studies of methane-metal inelastic diffraction and trapping: The variation with molecular orientation and phonon coupling	6
Sm3+ photoluminescence and excited-state dynamics in lithium-barium borate glasses co-doped with CuO	6
Cubic silicon carbide under tensile pressure: Spinodal instability	6
Enhanced Stokes-shift and dispersibility in non-polar PMMA solvent of CdTe quantum dots by silica coating	6
Pulsed laser induced dewetting of Au thin films on Ta2O5 substrates	6
Fabrication, structural properties, and tunable light emission of Sm3+, Tb3+ co-doped SrSnO3 perovskite nanoparticles	6
Spectroscopic studies on Pr3+ doped YPO4 and LuPO4 upon vacuum ultraviolet (VUV) and synchrotron radiation excitation	6
Semi-metallic bilayer borophene for lithium-ion batteries anode material: A first-principles study	6
Electrical conductivity variations of aqueous NaCl solutions with microwave field: A molecular dynamics study	6
Computational study of inorganic halide cubic perovskite KMnX3 (X = Cl, Br) for energy harvesting applications	6
High-order harmonic generation of benzene molecules irradiated by circularly polarized laser pulses	6
Engineering of Pr3+ doped M type PbFe12O19 hexaferrites to enhance photocatalytic degradation of nicotine	6
Electronic and optical properties of two-dimensional As2GeTe and P2SiS monolayers: Density functional study	6
Effectively controlling luminescent property and the ESIPT behavior of styryl dyes by atomic substituent	6
Experimental and theoretical evaluation of the clonazepam adsorption onto carbon nanotubes	6
Nb-based double transition metal silicides MAX-phase: A first-principle study	6
Internal doping of metallic carbon nanotubes for chemiresistive sensing of explosive molecules	6
First-principles study of electronic properties of multilayer palgraphyne and BN palgraphyne-like sheets	6
Vibrational spectral dynamics and ion-probe interactions of the hydrogen-bonded liquids in 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide	6
Exploring pentavalent phosphorous bonding in phosphoryl chloride-halocarbon heterodimers at low temperatures and ab initio Computations	5
Spectroscopic and molecular docking approach of the interaction of vitamins with human serum transferrin	5
Janus In2SeTe for photovoltaic device applications from first-principles study	5
The role of activation enthalpy modeled with a modified Arrhenius equation in a variant of a minimal bromate oscillator for temperatures changes	5