Chemical Physics

Article	Citations
The selective heavy metal ions adsorption of zinc oxide nanoparticles from dental wastewater	75
Stacking impact on the optical and electronic properties of two-dimensional MoSe2/PtS2 heterostructures formed by PtS2 and MoSe2 monolayers	63
An investigation on kinetic and thermodynamic parameters of methylene blue adsorption onto graphene-based nanocomposite	56
Piezoelectric flexible nanogenerator based on ZnO nanosheet networks for mechanical energy harvesting	44
Vacuum field in a cavity, light-mediated vibrational coupling, and chemical reactivity	43
Critical feature space for predicting the glass forming ability of metallic alloys revealed by machine learning	41
Modulation of the magnetic, electronic, and optical behaviors of WS2 after metals adsorption: A first-principles study	39
Electronic, optical, and thermoelectric properties of perovskite BaTiO3 compound under the effect of compressive strain	38
Synergistic catalysis of Fe3O4/CuO bimetallic catalyst derived from Prussian blue analogues for the efficient decomposition of various organic pollutants	37
One-step synthesis of S-doped g-C3N4 nanosheets for improved visible-light photocatalytic hydrogen evolution	36
Theoretical prediction of thermodynamic properties of N2 and CO using pseudo harmonic and Mie-type potentials	36
Crystal structure, Hirshfeld surface and DFT based NBO, NLO, ECT and MEP of benzothiazole based hydrazone	35
Investigation on adsorption properties of HCN and ClCN blood agents on θ–phosphorene nanosheets – A first–principles insight	34
Investigation of glass forming ability, linear and non-linear optical properties of Ge-Se-Te-Sb thin films	30
Adamsite and chloropicrin molecular adsorption studies on novel green phosphorene nanotube – First-principles investigation	27
Effects of functional groups of –NH2 and –NO2 on water adsorption ability of Zr-based MOFs (UiO-66)	26
A decade with quantum coherence: How our past became classical and the future turned quantum	25
Effect of quantum corrections on thermodynamic properties for dimers	25
Theoretical investigation of the effect of ambient pressure on bubble sonochemistry: Special focus on hydrogen and reactive radicals production	25
Correlation between the photocatalytic activity of CdSe nanostructured thin films with optical band gap and Urbach energy	24
Remarkable enhancement of visible light driven photocatalytic performance of TiO2 by simultaneously doping with C, N, and S	24
Activating Bi2O3 by ball milling to induce efficiently oxygen vacancy for incorporating iodide anions to form BiOI	24
Structural transitions of ovalbumin/κ-carrageenan complexes under the effects of pH and composition	23
Fabrication of Cr2S3-GO-TiO2 composite with high visible-light-driven photocatalytic activity on degradation of organic dyes	23
Boosting catalytic oxidation of propane over mixed-phase CoO-Co3O4 nanoparticles: Effect of CoO	23

Zn-doped Bi2O2CO3: Synthesis, characterization and photocatalytic properties	22
Electronic, optical and transport properties of perovskite BaZrS3 compound doped with Se for photovoltaic applications	22
Doping of titania with manganese for improving cycling and rate performances in lithium-ion batteries	22
Cu-anchored CNTs for effectively catalytic reduction of 4-nitrophenol	21
Effects of transition metal (Fe, Co & Ni) doping on structural, electronic and optical properties of CuO: DFT + U study	21
First principles details into the grafting of aryl radicals onto the free-standing and borophene/Ag(1 1 1) surfaces	21
Structural, electronic, mechanical and dynamical stability properties of LiAH3 (A = Sc, Ti & V) perovskite-type hydrides: A first principle study	20
High photocatalytic performance of g-C3N4/WS2 heterojunction from first principles	20
Preparation and application of expanded and exfoliated vermiculite: A critical review	20
Water diffusion in carbon nanotubes under directional electric frields: Coupling between mobility and hydrogen bonding	20
Adsorption properties of Cr modified GaN monolayer for H2, CO, C2H2 and C2H4	20
Ion dynamics and selectivity of Nav channels from molecular dynamics simulation	20
Morphology effect of CeO2 on Ni/CeO2 catalysts for selective hydrogenation of cinnamaldehyde	20
Fabrication of manganese ferrite/graphene oxide nanocomposites for removal of nickel ions, methylene blue from water	19
Solvatochromism and intramolecular charge transfer in dialkylamino-substituted halogenated thienyl chalcone analogues	19
Spinel-type Na2MoO4 and Na2WO4 as promising optoelectronic materials: First-principle DFT calculations	19
Preparation of rice husk-derived porous hard carbon: A self-template method for biomass anode material used for high-performance lithium-ion battery	19
Experimental and theoretical spectroscopic analysis, hydrogen bonding, reduced density gradient and antibacterial activity study on 2-Phenyl quinoline alkaloid	19
Theoretical analysis of the spodium bonds in HgCl2⋯L (L = ClR, SR2, and PR3) dimers	18
Mechanically stable superhydrophobic surface on cement-based materials	18
SnS2 monolayer and SnS2/graphene heterostructure as promising anchoring materials for lithium-sulfur batteries: A computational study	18
Effects of inlet velocity profiles of hybrid nanofluid flow on mixed convection through a backward facing step channel under partial magnetic field	18
Magnetic and optical properties of perovskite-graphene nanocomposites LaFeO3-rGO: Experimental and DFT calculations	18
First principles study of structural, optoelectronic and photocatalytic properties of SnS, SnSe monolayers and their van der Waals heterostructure	18
Visible-light photocatalytic fuel cell with BiVO4/UiO-66/TiO2/Ti photoanode efficient degradation of Rhodamine B and stable generation of electricity	18
Periodic F-defects on the MgO surface as potential single-defect catalysts with non-linear optical properties	18
Morphological transformation of rod-like to pebbles-like CoMoO4 microstructures for energy storage devices	17
Facile synthesis of Z-scheme Bi2O3/Bi2WO6 composite for highly effective visible-light-driven photocatalytic degradation of nitrobenzene	17
Separating type I heterojunction of NaBi(MoO4)2/Bi2MoO6 by TiO2 nanofibers for enhanced visible-photocatalysis	17
An analysis of tetrahydrocannabinol (THC) and its analogs using surface enhanced Raman Scattering (SERS)	17
A novel red-emitting fluorescent probe for the highly selective detection of Hg2+ ion with AIE mechanism	17
Nanocasting synthesis and highly-improved toluene gas-sensing performance of Co3O4 nanowires with high-valence Sn-doping	17
A permeable squeezed flow analysis of Maxwell fluid near a sensor surface with radiation and chemical reaction	17
Preparation of Z-scheme Ag/AgBr/BiOBr composite photocatalyst for effective removal of organic pollutants	17
How do magnetic, structural, and electronic criteria of aromaticity relate to HOMO – LUMO gap? An evaluation for graphene quantum dot and its derivatives	16
Torsion control of the electronic and optical properties of monolayer WS2: A first-principles study	16
Improved synthesis of graphene oxide with controlled oxidation degree by using different dihydrogen phosphate as intercalators	16
Interaction of propionate and ethylamine on kagome phosphorene nanoribbons – A DFT study	16
Modeling oxygen ionic conductivities of ABO3 Perovskites through machine learning	16
One pot synthesis of 1T@2H-MoS2/SnS2 heterojunction as a photocatalyst with excellent visible light response due to multiphase synergistic effect	16
Comparison of hydrogen atom and hydroxyl radical reactions with simple aromatic molecules in aqueous solution	16
Computational study of elastic, structural stability and dynamics properties of penta-graphene membrane	16
Conversion of CO2 in a low-powered atmospheric microwave plasma: In-depth study on the trade-off between CO2 conversion and energy efficiency	16
Impact of defect and doping on the structural and electronic properties of monolayer boron phosphide	16
The effect of side group on the dynamic behavior of anthracyclines on DOPG lipid membranes revealed by second harmonic generation and fluorescence	15
Sensing response of novel ε-antimonene nanosheet towards ethyl acetate and isopropyl acetate – A DFT insight	15
Influence of Mo + F incorporation and point of zero charge on the dye degradation efficacy of ZnO thin films	15
Ethanol monomer revisited: Thermal isomerisation between anti and gauche conformers in Ar and N2 matrix	15
Interaction studies of diclofenac and ibuprofen molecules on armchair bismuthene nanotubes: A first-principles study	15
Interplay between Gd and oxygen vacancy on the electronic properties and defect chemistry of Gd-doped CeO2: A DFT + U study	14

Molecular simulation study of methane hydrate formation mechanism in NaCl solutions with different concentrations	14
Quaternary Cu2HgGeSe4 selenide: Its electronic and optical properties as elucidated from TB-mBJ band-structure calculations and XPS and XES measurements	14
Can density functional theory ‘Cope’ with highly fluxional shapeshifting molecules?	14
Development and application of a ReaxFF reactive force field for molecular dynamics of perfluorinatedketones thermal decomposition	14
Simplified synthesis of N-doped carbon nanotube arrayed mesoporous carbon for electrochemical detection of amitrole	14
Insights into the binding mechanism of 2D copper-tetrakis-(4-carboxyphenyl)-porphyrin metal-organic framework nanosheets with Rhodamine B: Spectroscopic and thermodynamics studies	13
Study of Fe-doped and glucose-capped CeO2 nanoparticles synthesized by co-precipitation method	13
Synthesis of novel visible light assisted Pt doped zinc vanadate (Pt/Zn4V2O9) for enhanced photocatalytic properties	13
Experimental investigation and DFT calculation of different amine/ammonium salts adsorption on oxidized coal	13
Wavelength dependence of chiral recognition using ions between photoexcited tryptophan and sugars	13
Theoretical prediction of Gibbs free energy and specific heat capacity of gaseous molecules	13
Structural, optical and magneto-electric coupling analysis in ‘Y’ doped double perovskite La2NiMnO6 nanoparticles	13
Promising optoelectronic response of 2D monolayer MoS2: A first principles study	13
Atomistic understanding of gas separation through nanoporous DDR-type zeolite membrane	13
Degradation of lipid based drug delivery formulations during nebulization	13
Enhanced visible light photocatalytic activity of Cu2+-doped Ag3PO4 nanoparticles	13
Direct Z-scheme heterojunction rutile-TiO2/g-C3N4 catalyst constructed by solid grinding method for photocatalysis degradation	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	12
Sol-gel synthesis of stabilized silver nanoparticles in an organosiloxane matrix and its optical nonlinearity	12
First-principles study on the adsorption and diffusion properties of non-noble (Fe, Co, Ni and Cu) and noble (Ru, Rh, Pt and Pd) metal single atom on graphyne	12
Influence of weak microwaves on spatial collision and energy distribution of water molecules	12
Atom classification with Machine Learning and correlations among physical properties of ZnO nanoparticle	12
First-principles study on the hydrogen storage properties of MgH2(1 0 1) surface by CuNi co-doping	12
Glass formation and structure evolution in the rapidly solidified monatomic metallic liquid Pt under high pressure	12
Dynamics of bio-convection agrawal axisymmetric flow of water-based Cu-TiO2 hybrid nanoparticles through a porous moving disk with zero mass flux	12
Insights into the influence mechanism of Mg2+ doping on hydration activity of kaolinite surface: A DFT calculation	12
Tailoring of band gap to tune the optical and thermoelectric properties of Sr1-xBaxSnO3 stannates for clean energy; probed by DFT	11
Ruddlesden-Popper compound Sr2TiO4 doped with chalcogens for optoelectronic applications: Insights from first-principle calculations	11
Investigation of electrical properties of organophosphazene layer based photodiode	11
Influence of supercell size on Gas-Surface Scattering: A case study of CO scattering from Au(1 1 1)	11
Insight into the mechanisms of CO2 reduction to CHO over Zr-doped Cu nanoparticle	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
Catalytic oxidation mechanism of CO on FeN2-doped graphene	11
Temperature effects on hydrophobic interactions: Implications for protein unfolding	11
Thermal properties of monolayer MoS2 and WS2/MoS2 heterojunction under three strain states	11
Size dependence in the electronic and optical properties of a BN analogue of two-dimensional graphdiyne: A theoretical study	11
Molecular dynamics simulations on dissociation of CO2 hydrate in the presence of inhibitor	11
Tunable electro-optical properties of doped chiral graphene nanoribbons	11
MgC2H2 isomers – simple penta-atomic molecules missing in the laboratory	10
Morphological, optical and wettability characterization of honeycomb patterned films based on self-assembling copolymer under thermal annealing	10
Chain-scission degradation mechanisms during sulfonation of aromatic polymers for PEMFC applications	10
D-A-D based reversible fluorescent probe for selective detection and cell imaging of copper ion	10
Theoretical study of the electronic structure and electrical properties of Al-doped niobium clusters	10
On the free radical redox chemistry of 5,6-dihydroxyindole	10
Probing the structural and electronic properties of anionic europium-doped silicon clusters by density functional theory and comparison of experimental photoelectron spectroscopy	10
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	10
Carbonyl sulfide and dimethyl sulfide adsorption studies on novel square-octagon antimonene sheets – A first-principles study	10
Effects of contact time, pH, and temperature on Eu(III) sorption onto MX-80 bentonite	10
Structure, stability, electronic and magnetic properties of monometallic Pd, Pt, and bimetallic Pd-Pt core–shell nanoparticles	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
An experimental FTIR-ATR and computational study of H-bonding in ethanol/water mixtures	10
CO2 capture from CH4–CO2 mixture by gas–solid contact with tetrahydrofuran clathrate hydrate	10
Interfacial behavior prediction of alcohol + glycerol mixtures using gradient theory	10
Novel linear/nonlinear dependence between the Viscosity Arrhenius parameters correlation in Newtonian liquids	10
Bipolar magnetic semiconductor materials based on 2D Fe2O3 lattice	10
Improving the colloidal stability of PEGylated BaTiO3 nanoparticles with surfactants	10
Full-dimensional quantum dynamics of SO(X3<	10
Flexible Silicon Carbide Based Nano-generator Driven by Water Evaporation	10
The graphene-supported non-noble metal catalysts activate ammonia decomposition: A DFT study	10
An interpretable hybrid Machine learning prediction of dielectric constant of alkali halide crystals	10
Theoretical investigation of optical properties of embedded plasmonic nanoparticles	10
Quantum chemical investigation of choline chloride-based deep eutectic solvents	10
Triplet 23	10
Thermodynamic and acoustic studies of quercetin with sodium dodecyl sulfate in hydro-ethanolic solvent systems: A flavonoid-surfactant interaction study	10
Tuning the electronic, photocatalytic and optical properties of hydrogenated InN monolayer by biaxial strain and electric field	10
Electrodeposition and biocompatibility of palladium and phosphorus doped amorphous hydrogenated carbon films	9
Physical and optoelectronic properties of double halide perovskites A2CuSbX6 (A = Cs, Rb, K; X  = Cl, Br, I) based on first principles calculations	9
Electric field modulation of light energy transmission along intermediate filaments isolated from porcine retina	9
Calix[4]pyrrole based scrupulous probe for track on of tryptophan: Host-guest interaction, in silico modeling and molecular docking insights	9
The fabrication of excitation-dependent fluorescence boron/nitrogen co-doped carbon quantum dots and their employment in bioimaging	9
First-principles calculations of mechanical, electronic and optical properties of a new imidooxonitridophosphate	9
Spectral characterization of the main pigments in the plant photosynthetic apparatus by theory and experiment	9
Structural, spectroscopic and electron collisional studies of isoxazole (C3H3NO)	9
First principles studies of electronic, mechanical and optical properties of Cr-doped cubic ZrO2	9
Machine learning bioactive compound solubilities in supercritical carbon dioxide	9
Effect of uniaxial strain on structural, electronic and optical properties of	9
PVA –Bismuth zirconium oxide nanocomposites using BSA protein: Properties and their applications to WLEDs, anti-counterfeiting and forensic fields	9
Insights on the enhanced nitrogen dioxide sensing using doped boron nitride nanosheets through the quantum chemical studies	9
Molecular dynamics simulations for initial formation process of polycyclic aromatic hydrocarbons in n-hexane and cyclohexane combustion	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

First-principle study on the magnetic and optical properties of SnO2 doped with Fe2+/3+ and oxygen vacancies at different ratios	9
Enhanced optoelectronic functionality of N + H codoped monoclinic WO3: A hybrid functional study	9
Interaction between CO2 and NbO2+: Infrared photodissociation spectroscopic and theoretical study	9
N + O2(v) collisions: reactive, inelastic and dissociation rates for state-to-state vibrational kinetic models	9
Electronic, optical, magneto-optical, and thermoelectric properties of the SrS graphene-like under Cr impurity	9
Photoelectrochemical study of hydrothermally grown vertically aligned rutile TiO2 nanorods	9
First-principles calculations to investigate electronic properties of ZnO/PtSSe van der Waals heterostructure: Effects of vertical strain and electric field	9
Manipulating the orbital charge-currents of compressed Li and Na atom embedded in quantum plasma	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
Knoevenagel condensation reaction on a new highly-efficient La2O2CO3-TiO2 mixed oxide catalyst: Composition-effects on C C bond formation	9
Basis set truncation further clarifies vibrational coherence spectra	9
Density functional theory calculations of diffusion barriers of organic molecules through the 8-ring of H-SSZ-13	9
Reaction-diffusion of double exothermic couple stress fluid and thermal criticality with Reynold’s viscosity and optical radiation	9
The effects of different substitution heterocycles on ESIPT processes for three 2-(2′-hydroxybenzofuran)-benzoxazole compounds	9
Fabrication, characterization of neutron and proton shielding investigation of tungsten oxide dispersed-ultra high Mw polyethylene	9
Preparation, surface acidity and catalytic performance of Beta/ZSM-5 composite molecular sieve	9
An organic-inorganic hybrid hole transport bilayer for improving the performance of perovskite solar cells	9
Band gap analysis and correlation with glass structure in phosphate glasses melted with various allotropes of carbon	9
Electronic, elastic and piezoelectric properties calculations of perovskites materials type BiXO3(X = Al, Sc): DFT and DFPT investigations	9
Rate constants and molecular recombination pathways of oxygen from quasi-classical trajectory simulations of the	8
Hydration and dehydration of water of bentonite: A solid-state 1H magic-angle spinning NMR study	8
Investigation of [CHCl3-CH3OH] complex using matrix-isolation IR spectroscopy and quantum chemical calculation: Evidence of hydrogen- and halogen-bonding interaction	8
A TD-CIS study of high-harmonic generation of uracil cation fragments	8
Studies on the interaction of salicylic acid and its monohydroxy substituted derivatives with bovine serum albumin	8
Electrical and mechanical properties and thermoelectric efficiency enhancement of monolayer and bilayer Si2BN: A first-principle study	8
Directional nature of hydrophobic interactions: Implications for the mechanism of molecular recognition	8
Influence of TiO2 concentration on the characteristics of ZnO nanoparticles fabricated via sonication assisted with gelatin	8
Molecular dynamics simulations suggest conformational and hydration difference between zwitterionic poly (carboxybetaine methacrylate) and poly (ethylene glycol)	8
Observing the structural variations on binary complex vesicle surfaces and the influence on molecular transportation	8
Magnetic and electronic properties of Zn-Ni ferrites: First principle calculations, mean-field theory, high-temperature series expansions and Monte Carlo study	8
Sensitive sensing platform based on NiO and NiO-Ni nanoparticles for electrochemical determination of Metronidazole	8
Tunable transport of a methane-water mixture through a carbon nanotube	8
Effects of cooling rate on the glass formation process and the microstructural evolution of Silver mono-component metallic glass	8
Consequences of dielectric mismatch on linear and third order nonlinear optical properties for CdS/ZnSe core/shell QD-matrix	8
V2O5-Au nanocomposite film cathode with enhanced electrochemical performance for lithium-ion micro batteries	8
Role of solid-liquid interaction energy on anomalous thermal conductivity enhancement in well-dispersed dilute nanofluids studied by equilibrium molecular dynamics	8
Relationship between ion vacancy mobility and hysteresis of perovskite solar cells	8
Interaction of AMOT@CS NPs and AMOT drug with bovine serum albumin: Insights from spectroscopic and molecular docking techniques	8
S vacancy enhanced ferromagnetism in Mn-doped monolayer MoS2: A hybrid functional study	8
Controllable preparation and photocatalytic activity of hierarchical flower-like microspheres clustered by ZnO porous nanosheets	8
Doping effect of chalcogens on electronic and optical properties of perovskite LiNbO3 compound: Ab initio calculations	8
Electrostatic-driven structural transformation in the complexation of lysozyme and κ-carrageenan	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
Comparative study on model parameter evaluations for the energy transfer dynamics in Fenna–Matthews–Olson complex	8
The inhibitory mechanism of l-lysine hydrochloride on the ice crystals growth by molecular dynamics	8
Making optical excitations visible – An exciton wavefunction extension to the time-dependent configuration interaction method	7
A theoretical study on mechanism and kinetics of the C2H3 + C2H3 recombination and the isomerization and dissociation of butadiene	7
Exciton dynamics in branched conducting polymers: Quantum graphs based approach	7
Potential energy surface of interaction of two diatomic molecules for air flows simulation at intermediate temperatures	7
An experimental and theoretical study of the valence shell photoelectron spectrum of oxalyl chloride	7
Molecular-level insights into composition-dependent structure, dynamics, and hydrogen bonds of binary ionic liquid mixture from molecular dynamics simulations	7
Theoretical insights into the excited-state single and double proton transfer processes of DEASH in water	7
Electronic structures and optical properties of BiOBr/BiOI heterojunction with an oxygen vacancy	7
Gas-sensing properties of Pb, Pd modified C3N4 for SF6 decomposition products detection: A DFT study	7
Intriguing photophysical aspects of nitro substituted 2-(2′-hydroxyphenyl)benzothiazole (HBT) derivative: AIE in non-polar media?	7
Highly sensitive detection of Hg2+ using molybdenum disulfide-DNA sensors	7
Electronic structure and optical performance of PbI2/SnSe2 heterostructure	7
Atomistic simulations of the swelling behaviour of Na-montmorillonite in mixed NaCl and CaCl2 solutions	7
Spodium and tetrel bonds involving Zn(II)/Cd(II) and their interplay	7
Regarding expressions of the oscillatory patterns in the 2D spectra of a displaced oscillator model	7
Spectroscopic investigation of the influence of Cu+ ions and plasmonic Cu particles on Ho3+ luminescence in phosphate glass	7
A modified model for estimating excess adsorption of methane in moist nanoporous silica	7
DFT study of hydrogen bonding between metal hydroxides and organic molecules containing N, O, S, and P heteroatoms: clusters vs. surfaces	7
Revisiting OD-stretching dynamics of methanol‑d4, ethanol-d6 and dilute HOD/H2O mixture with predefined potentials and wavelet transform spectra	7
First-principles calculations to investigate electronic and optical properties of Ti	7
The role of intramolecular interactions on the stability of the conformers of a spiropyran derivative	7
Synthesis of three-dimensional reduced graphene oxide aerogels as electrode material for supercapacitor application	7
π–π interactions between benzene and graphene by means of large-scale DFT-D4 calculations	7
First, second and third order NLO response of alkaline earth metals doped C6O6Li6 organometallic complexes	7
The tunable electronic structure and optical properties of vacancy-ordered double perovskites Tl2PdBr Cl6- (x = 0, 2, 4, 6)	7
Comparative study of charge characteristics in PCPDTBT:fullerenes solar cells	7
Molecular modeling evaluation of the binding effect of five protease inhibitors to COVID-19 main protease	7
Influence of the preparation method and silver content on the nature of active sites in Ag/CeO2 catalysts used for propylene oxidation	7
P-substitution effects on the electronic structure and thermal properties of the half-metallic half-Heusler NaCrBi compound	7
First-principles calculations to investigate structural, elastic, electronic, and thermoelectric properties of monolayer and bulk beryllium chalcogenides	7
High-pressure crystal polymorphs and multiple pathways in 1-hexyl-3-methylimidazolium perfluorobutanesulfonate ionic liquid	7
Dual 5f character in two allotropes of uranium trihydride studied via a first principles calculation	7
Photochemical and photophysical properties of cis-stilbene molecule by electronic structure calculations and nonadiabatic surface-hopping dynamics simulations	7
Van der Waals heterostructure of Janus transition metal dichalcogenides monolayers (WSSe-WX2 (X=S, Se))	7
Ab-initio calculations combined with Monte Carlo simulation of the physical properties of Fe3S4 compound	7
ZnS/MoS2 film grown on Mo foil as binder free electrode for supercapacitor	7
Regulating the excited state behaviors of 2-benzooxazol-2-yl-4,6-di-tert-butyl-phenol fluorophore by solvent polarity: A theoretical simulation	7
Structural, electronic, and adsorbed properties of Be-rich nanoalloys: Be Pt (n = 1–10) clusters	7
Investigations of the stability and electronic structures of U3Si2-Al: A first-principles study	7
Structures, energies, and bonding in the microsolvation of Na+	7
Chemical evolution of protein folding in amino acids	7
First principles insight into the structural, electronic, optical and thermodynamic properties of CsPb2Br5 compound	7
Quantum chemistry calculations using energy derivatives on quantum computers	7
Submerged carbon arc in deionized water: A green route for scalable preparation of gas containing polyynes	6
MoS2 composite hydrogel supported by two-dimensional montmorillonite nanosheets for Pb2+ removal from water	6
Modelling and measurement of ultrasound vibration potential distribution in an agar phantom	6
Theoretical study on Fe2C MXene as electrode material for secondary battery	6
Sintering and deposition of homo- and heteronanoparticles of aluminum and nickel on aluminum (100) substrate	6
Electrical conductivity variations of aqueous NaCl solutions with microwave field: A molecular dynamics study	6
Effects of graphene oxide on the crystallization behavior of VS55 during cooling and warming	6