Chemical Physics Letters

Article	Citations
Contents continued	108
Graphical abstract TOC	103
Editorial Board	103
The hybrid lamella-cylinder structure self-assembled from AB-type multiblock copolymer	93
Graphical abstract TOC	93
A new perspective on the photochromism and polysulfide radical changes in sodalite	91
Reduced graphene oxide/SrS nanocomposite: Band gap engineering and shift in impedance	89
Probing tautomerization configurations of porphycene by non-resonant Raman images	79
Hexagonal dendritic Cu2O: A breakthrough in photocatalytic efficiency for CR dye degradation	74
Amorphization improving the initial capacity decay of MnO2 anode material for LIBs	74
Seeking n- and p-type Ohmic contacts for monolayer PtS2: A first-principles study	73
Impact of low oscillating magnetic field on ternary hybrid nanofluid flow between two spinning disks with Thompson and Troian slip and modified fourier’s law	71
Effects of intramolecular and intermolecular hydrogen bonding on the ESIPT process in 2-(2′-hydroxyphenyl)imidazo[1,2-a]pyridine derivative	69
Editorial Board	69
Editorial Board	68
Graphical abstract TOC	67
Graphical abstract TOC	66
A study on the antibacterial activity of silver nanoparticles derived from Corchorus aestuans leaves and their characterization	64
Structural, optical and enhanced antibacterial activities of ZnO and (Co, Fe) co-doped ZnO nanoparticles by sol-gel combustion method	64
SO2 capture by tricyanomethanide ionic liquids: Unraveling anion-gas interactions by resonance Raman spectroscopy	63
Solubility and solvation thermodynamics of glycine, dl-alanine and l-threonine in pure aqueous and aqueous (NH4)2SO4 solution	63
Preparation of manganese-doped tin oxide nanoparticles for catalytic reduction of organic dyes	62
Analysis of entropy generation of a chemically reactive nanofluid by using Joule heating effect for the Blasius flow on a curved surface	59
Effect of frequency chirp on RYDMR spectrum in AWG-RYDMR system at low magnetic field	52
Electronic, optical, and thermoelectric efficiency of novel Li-based ternary chalcogenides: First-principles study	51

Photodeposition of Fe2O3 on CdS with high dispersion for efficient decomposing tetracycline	51
Contents continued	50
The effect of hydrostatic pressure on the electronic structure and elastic properties of ZGP and CGP crystals	50
A novel gel electrolyte with a wide electrochemical window and high stability for sodium metal batteries	50
Quartz sand@PDA/Co-Mn-ZIF as efficient peroxymonosulfate activator for enhanced degradation of tetracycline hydrochloride in aqueous solutions	49
Free ionic rotators on crystal lattice points – Structures of ionic plastic crystals	48
A faster computational frame work for dye design and screening: A goal to achieve higher ionization energy	48
Magnetic properties and magnetocaloric effect of Gd3In compound: DFT and Monte Carlo simulations	48
Optical properties and anti-counterfeiting applications of Mn2+-doped Na-β″-Al2O3 phosphors	47
Facile synthesis of carbon dots with blue-emitting for fluorescence determination of alizarin yellow R and temperature	45
Mechanistic studies of the reactions of nitrogen dioxide with dimethyl ether and methyl ethyl ether	45
Green synthesis of magnetite nanoparticles using peel extract of jengkol (Archidendron pauciflorum) for methylene blue adsorption from aqueous media	44
Theoretical models for the thermodynamic properties of linear triatomic molecules	43
In situ synthesis and deposition of palladium nanoparticles on gas diffusion layers via gamma radiolysis for cathode electrodes in proton exchange membrane fuel cells	42
Solvent engineering in inkjet-printed perovskite solar cells	42
Analysis of the adsorption performance of Ni-CdS on four typical thermal runaway gases from lithium iron phosphate batteries	42
Surface uniformity evaluation method of modified Ag/AgCl ocean electric field electrode based on SVET	41
Graphical abstract TOC	40
Preparation of SnO2-Nb-C composite by hydrothermal and ball milling processes for high-performance lithium-ion batteries	39
Study on photoelectric properties of Fe-Co codoped g-C3N4	38
Exploring the kinetics and mechanism of C2F5C(O)CF(CF3)2 reaction with hydrogen radical	38
Efficient novel FeOCl/C with high singlet oxygen generation for TCH degradation	38
Tiling a molecule: Is partially hydrogenated graphene planar infinite benzene?	37
Contents continued	37
Graphical abstract TOC	37
Formation of CuO nanostructures via chemical route for biomedical applications	36
Multiple dispensing and photo-thermal reduction of graphene oxide solution for line patterning	36
Photo-electrochemical performance of Cu2ZnSnS4 thin films prepared via successive ionic layer adsorption and reaction method	35
Vibrational wave packet dynamics of H2O+ and H2O by strong-field Fourier transform spectroscopy	35
Decomposition properties of two phase immersion cooling medium C6F12O: A computational study	34
Understanding chemical coupling in cyclic versus compact water clusters with the Ehrenfest Force	34
Graphical abstract TOC	34
An U.V visible absorption study of the preferential solvation of 4-nitropyridine N-oxide in alcohol-water binary mixture	34
Contents Continued	33
Theoretical speculation on the chemical reaction activity site and degradation mechanism of chloramphenicol	33
A metallic CP3 monolayer with very high absorption coefficients for visible light and as the CO2 absorbent	33
Usefulness of higher-order system-size correction for macromolecule diffusion coefficients: A molecular dynamics study	33
Theoretical evaluation of boron carbide nanotubes as non-enzymatic glucose sensors	33
Catalytic performance of alumina catalysts with different surface properties for the dehydrofluorination of HFC-134a (1,1,1,2-Tetrafluoroethane)	32
Pristine and vacancy defective boron nitride nanotubes absorb deep eutectic solvents	32
Direct local sampling method for solving the Schrödinger equation with the free complement - local Schrödinger equation theory	32
Interfacial structures and dissociation reactions of protic ionic liquids on Li metal surface: A combined first-principles and ab initio molecular dynamics investigation	32
Association of atomic clusters and free volume with the viscosity of Fe-C melts	32
TiO2 nanofluid infused nanocoating for long-term anti-corrosion	32
Benchmarking composite methods for thermodynamic properties of nitro, nitrite, and nitrate species relevant to energetic materials	31
First-principles investigations on the feasibility of the GQD-PEB/PUB nanocomposites as the sensitizer of DSSC	31
Intermolecular proton transfer assisted 1,4-Michael addition for enediyne conversion to enyne-allene	31
Piezocatalytic performance difference of graphitic carbon nitride (g-C3N4) derived from different precursors	31
Effect of the spin crossover filler concentration on the performance of composite bilayer actuators	31
In situ NAP-XPS study of CO2 and H2O adsorption on cerium oxide thin films	31

First-principles calculation of influence of biaxial strain on the electronic structure and optical properties of ZnSe/InSe van der waals heterojunction	31
Synthesis of PI/ZIF-8 aerogel with hierarchical porous structure for enhanced CO2 capture performance	30
Addition of CuO to form CuO/TiO2 and CuO/ZnO heterojunctions for photocatalytic CO2 conversion to methanol	30
Carbon dioxide storage and separation using all-boron B38 fullerene: DFT calculations	30
Multi-metal substituted Fe-based Prussian blue as high-capacity cathode material for potassium ion batteries	30
Gaseous mercury capture using iodine-modified carbon nitride derived from guanidine hydrochloride	30
Investigation of physical properties of Ba2NdX(X=Nb, Ta)O6 double perovskites for renewable energy applications	29
Neural network approach for predicting infrared spectra from 3D molecular structure	29
Editorial Board	29
Electronic structure of ultrathin single-walled platinum nanotubes	29
On the subtle competition between groove binding and intercalation of small drugs with deoxyribonucleic acid (DNA): The case of chloroquine	29
Theoretical study the mechanism of ESIPT process for pyridine-hydrazone-substituted naphthalimide receptor 4a-E	28
Controlled preparation of ordered dendritic nanoclusters at Au fractal biointerfaces	28
Electrochemical growth of two-dimensional MoS2 nanosheets for development of femtomolar Hg(II) ion label-free biosensor	28
Enhanced band gap energy of one-pot mechano-synthesized Ag3PO4 for Orange G photodegradation under visible light irradiation: An in-depth experimental and DFT studies	28
Preparation of La-Zn/HZSM-5 zeolite and its application in photocatalytic degradation of phenol	28
Predicting the HOMO-LUMO gap of benzenoid polycyclic hydrocarbons via interpretable machine learning	28
Automated machine learning guides discovery of ABO3-type oxides for effective water splitting photocatalysis	28
A theoretical study of a light-powered artificial molecular motor in dichloromethane solution under equilibrium conditions	27
Benzene[g]furan[2,3-B]quinoxaline-based red fluorescent material for non-doped organic light-emitting devices with low efficiency roll-off	27
Multi behaviors of Dy3+ for improving the luminescence properties of Pr3+-activated Sr3Al2O6 orange-reddish phosphors	27
Investigating the photocatalytic properties of polyethersulfone/silver-doped zinc oxide nanoparticles/membranes	27
Kinetics of the formation of core–shell structures under transient external conditions	27
98/100Mo enrichment by infrared multi-photon dissociation of MoF6	26
Dopant precursor adsorption into single-dimer windows: Towards guided self-assembly of dopant arrays on Si(100)	26
Investigation of bond orientational order of new Schiff base and theoretical study on Covid-19 activity: A molecular dynamics based on DFT and molecular docking analysis	26
Type-II g-GeC/BSe van der Waals heterostructure: A promising photocatalyst for water splitting	26
Editorial Board	26
Optimised synthesis of stainless steel fibre-entrapped activated carbon composites using response surface methodology	26
Modeling and multiphysics analysis for electrochemical CO2 reduction in solid-electrolyte reactors	26
Poly-dodecahedrane: A new allotrope of carbon	26
Efficient visible-light-driven photocatalytic performance for nitrogen oxide abatement application in the air by a typical metal/semiconductor heterojunction	26
Design of nanoneedles-studded nanosheets on cactus-like Mo-WO3 nanoarchitecture for boosted NO2 sensing performance	25
Phonon anharmonicity and the pressure dependence of phonon lifetime for solid nitromethane by ab initio calculations	25
Super-exchange interaction induced by neighboring bimetallic hybridization in bismuthene for hydrogen evolution reaction	25
Halogenated and chalcogenated Ti2C MXenes: High capacity electrode materials for lithium-ion batteries	25
Role of indium in tuning the band structure of Sr1-In TiO3 for enhanced photocatalytic water splitting: A GGA + U study	25
Investigation of palladium-mesostructured silica nanoparticles (Pd-MSN) as anode electrocatalyst for alkaline direct methanol fuel cell	25
Co-sensitising cadmium selenide and cadmium telluride quantum dots on titanium dioxide nanorods via the SILAR method	25
Reproducibility of calculations on Li species with correlation-consistent basis sets	25
Contents Continued	24
Generative grammars for branched molecular structures	24
Enhancement in hydrogen storage capabilities of Cr, Mo, and W-embedded graphitic carbon nitride nanosheets: A DFT investigation	24
Virtual mining of polymer monomers for photodetectors application and regression-aided reorganization energy prediction	24
The preparation of flexible graphene sponges embedded Sn nanospheres through Sn-C bonding and their improved electrochemical performances	24
Theoretical exploration of external pressure impact on superconducting transition temperatures	24
Contents continued	24
Insights on asymmetric BTB-based molecular junctions: Effect of electrode coupling	24
Contents continued	24
Bulk and confined acetonitrile in mesoporous silica matrices by extrinsic probing via ESR technique: Effects of pore topology, pore size and pore surface composition	24
Electronic structures and magnetic properties of 3d transition metal doped monolayer RhI3	24
Vibrational transitions of H	23
Identification of possible binding modes of SARS-CoV-2 spike N-terminal domain for ganglioside GM1	23
Utilizing waste Zn-Mn batteries in combination with waste SCR catalyst to construct a magnetically recoverable and highly photocatalytic materials	23
NaCl increases the dielectric constant of nanoconfined water in phospholipid multilamellar vesicle by enhancing intermolecular orientation correlation rather than rotational freedom of individual mole	23
Graphical abstract TOC	23
Theoretical study on structural stability and electronic properties of CH3NH3PbI3/ZnO heterojunction	22
Lithium-mediated nitrogen reduction on two-dimensional MN4-contained periodical macrocyclic structures: A DFT study	22
Graphical abstract TOC	22
Investigating surface recombination velocity and bulk carrier lifetime in lithium tantalate using micro-photoconductance decay techniques	22
Quantum computing of Hückel molecular orbitals of linear polyenes	22
Editorial Board	22
Electrospun 2-Nitroaniline (2NA) – Poly (methylmethacrylate) (PMMA) nanofibers for power limiting and Q-switching applications	22
Graphical abstract TOC	22
Pressure influenced electronic phase transition, mechanical, optoelectronic, and transport characteristics of double perovskite Rb2AgSbCl6: A first-principles investigation	22
Complexes of NgHNg+ (Ng = He, Ne, Ar) with He: Theoretical insights into structure, stability, and bonding character	21
A study on gamma radiation shielding performance and characterization of graphitic carbon nitride	21
Molecular dynamics study on thermal decomposition characteristics of synthetic ester oil	21
Engineering of A-π-D-π-A system based non-fullerene acceptors to enhance the photovoltaic properties of organic solar cells; A DFT approach	21
Halogenation effects on the bridgehead position of the adamantane molecule	21
A comparison of the electrochemical performance of graphitized coal prepared by high-temperature heating and flash Joule heating as an anode material for lithium and potassium ion batteries	21
Theoretical analysis of the uptake of CO, CO2, and NO2 on pristine and BN-doped carbon nanocones	21
Hybrid approach for simulating graded PeDA-DJ perovskite solar cells: SCAPS-1D and machine learning	21
Multistep rational molecular design and combined docking for discovery of novel classes of inhibitors of SARS-CoV-2 main protease 3CLpro	21
Graphical abstract TOC	20
Mo doping of BiOBr nanoflowers for the degradation of tetracycline by heterogeneous activation of persulfate under visible light	20
Understanding gas absorption in multivalent ionic liquids via solute-solvent interaction analyses	20
Comparison and optimization of biomass-derived hard carbon as anode materials for sodium-ion batteries	20
Photodegradation of POPs-containing wastewater using sunlight driven Ce-doped-ZnO/g-C3N4 photocatalyst: optimization, and cost-efficiency analysis	20
The experimental and theoretical investigation of Sm/Mg co-doped hydroxyapatites	20

On the identity of the phase behavior in the simplest model of a binary gas mixture for square, honeycomb, and one-dimensional lattices	20
Fluorescent N-doped carbon quantum dots: A selective detection of Fe3+ and understanding its mechanism	20
Diffusivity of individual adsorbed water molecules at an Fe2O3 − Hematite/Water interface under external electric-field conditions	20
Trap-independent mechanoluminescence in ZnB2O4:Mn2+/PDMS composite elastomer with self-recovery activity	19
QM/MM and molecular dynamics simulation of the structure and dissociation of CuF in acetonitrile solvent	19
Thermodynamic investigation of biperiden hydrochloride and cyclodextrins supramolecular systems	19
Editorial Board	19
Paramagnetic defects and photobleaching effects of polymer PCDTBT thin films with the admixtures of fullerene PCBM, beta-carotene and fluorinated carbon nanotubes	19
Alteration of the thermophysical property of ethylene glycol (EG) base fluids containing hexagonal boron nitride nanosheet (hBNNS): Insight from molecular dynamics	19
Structures formed by tetrabromobiphenyl molecules with adapted orientations on the Au(111) surface	19
B8C10: A C2v planar polycyclic structure bridged by the central strong C C bond and strengthened by the aromaticity	19
Contents continued	19
Structural and electronic insights into Au2C20− cluster: A superhalogen with dual aromaticity	19
The birefringence in orthorhombic and triclinic lead-iodates and the functional basic units' contribution: A first-principles investigation	19
Global warming potentials of two C9-perfluoroalkenes	19
Graphical abstract TOC	19
Graphical abstract TOC	19
Graphical abstract TOC	18
A theoretical perspective on the fluorescence mechanism of the H2S chemosensor 4-(2,4-dinitrophenoxy)-1,8-naphthylimide substituents	18
First-principles study on the effect of alloying elements on the Ehrlich–Schwoebel barriers on Ag(1 1 1)	18
Facile synthesis of NiS1.03@Ni7S6/carbon composites with the assistance of biomass resource for supercapacitors with superior electrochemical performance	18
Contents continued	18
Investigation of hole transfer efficiency in MAPbI3 perovskite solar cells with various copper-based hole transport materials using near-field heterodyne transient grating spectroscopy	18
Interference effect between crystal momentum channels in high-order harmonic generation	18
Molecular additive-modified rGO/TiO2 photoelectrodes for efficient mesoporous perovskite solar cells	18
Evaluation of thermodynamic consistency of kinetic parameters in cyclic enzyme-catalyzed reaction networks	18
Nb-doped Na0.75Co0.20Mn0.78Nb0.02O2 cathode with excellent cyclability for Na-ion batteries	18
Lattice-model analysis of the effect of protein surface charge distribution on amorphous aggregation and condensation	18
Editorial Board	18
Carbon dots from surface-capping/passivation of small carbon nanoparticles with nanoscale titanium dioxide	18
Simple harmonic oscillation model explaining MA torsional locking in surface passivated MAPbI3 crystal	18
A re-examination of the highly floppy melamine molecule and predictability of quasi-molecule theory	18
The role of anharmonicity in single-molecule spin-crossover	18
TiO2/Zn0.5Cd0.5S heterojunction for efficient photocatalytic degradation of methylene blue and its photocatalytic mechanism	18
Theoretical investigation on diatomic copper catalysts coordinated with nitrogen, boron, and sulfur for electrocatalytic CO₂ reduction	18
Enhanced NIR emission from Nd3+ ions in plasmonic & dichroic Cu nanocomposite glass	17
Sub-ppm level ethanol detection based on the gas sensor of g-C3N4-ZnO-Zn2SnO4 nanocomposite	17
Observation of polarization dependent excitonic luminescence in few-layered WS2 flakes	17
Striking temperature-dependent molecular reorganization at the C-2 position of [EMIM][BF4]	17
Graphical abstract TOC	17
Global optimization of Tan	17
First-principles prediction on the structural stability, electronic and mechanical properties of TixBy phases	17
Gaseous density layering within carbon nanotubes: An analytic model	17
Effect of bonding state of single atom iron on semi-coke on reduction of NO: A DFT study	17
Variation of sputtered WO2.72 film thickness in Ag (NPs)/WO2.72/Au (NPs) system for optimizing sensing behaviors to NH3	17
Large non-volatile modulation of perpendicular magnetic anisotropy in Pb (Zr0.2Ti0.8) O3/SrRuO3	17
Preparation and characterization of optimized Ce and CTAB co-doped Blue-TiO2/PbO2 stable anode for phenol degradation	17
Molecular dynamics study on the interaction of tricalcium silicate/polymer composites	17
Graphical abstract TOC	17
Quick approach for optimization of monodisperse microsphere synthesis with a knowledge sharing strategy powered by machine learning	17
Temperature dependence of positron annihilation lifetime in near-surface and bulk of room-temperature ionic liquid observed by a slow positron beam	17
Contents Continued	17
Ag-loaded BiVO4 with good sensing properties for isopropanol gas	17
Layer structure and intermolecular vibrations of water confined within graphite nanoslits	17
Effect of oxygen on the properties of CdSe thin films prepared by RF-sputtering	17
The substitution modulation on Ca site of CaTiO3 for transparent conductive oxides from first principles study	17
Quantized conductance and superconductivity of twisted graphene and other 2D crystals explained with the Eyring’s rate process theory and free volume concept	17
A new insight into the influence of atomic motion on the mechanical properties of polyethylene chains	17
Nano-saturn and ExBox systems: Dominant role of steric, exchange-correlation, and electrostatic effects	16
Contents continued	16
Effectively tuning the band gap of double perovskite Cs2Ag(BxBi1-x)Br6 (B = Sb3+, In3+) thin films	16
Isotope effect of methane adsorbed on fcc metal (1 1 1) surfaces	16
Synthesis of nanosized ultrathin MoS2 on montmorillonite nanosheets by CVD method	16
Graphical abstract TOC	16
Nucleophilicities of the simplest saturated and unsaturated hydrocarbons	16
High-level ab initio study of disulfur monoxide: Ground state potential energy surface and band origins for six isotopic species	16
Heteroleptic luminous ternary europium Complexes: Synthesis, electrochemical and photophysical investigation	16
Effect of aqueous electrolytes on h-WO3 nanorods as an electrode material for supercapacitor application	16
The non-linear third order susceptibility of Cu (M = Zn, Ni, Co)SnS coated on perovskite thin films	16
Corrigendum to “Predicting the structural, elastic, electronic, and optical properties of anti-perovskites X3SbP (X = Ca, Sr, Ba) via first-principles” [Chem. Phys. Lett. 808 (2022) 140127]	16
Potential energy of a pair of identical coplanar uniformly charged circular rings	16
Novel high-efficiency visible-light-driven p-n heterojunction β-Bi2O3/Ag2WO4 photocatalysts	16
Conformational dependence of the UV absorption spectrum of CH	16
A novel sulfide-modified nanoscale zero valent iron supported on porous anion exchange resin composite for Cr(VI) effective removal from waste	16
Combined computational and experimental investigations on adsorption of mercury on transition metal dichalcogenides	15
Ultra-high first coulombic efficiency and stable cycle performance of bacterial based C/Sn/SnS nanomaterial for lithium-ion battery anodes	15
Preparation of high entropy carbide nanowires and its enhanced oxygen evolution reaction	15
Collision integral of nitrogen and oxygen and application to artificially triggered lightning	15
Temperature-dependent electrochemical performance of CuS as electrode material for supercapacitor application	15
Graphical abstract TOC	15
Mixed 5f atomic configurations in two polymorphic forms of uranium pentafluoride	15
Flotation of bastnaesite by mixed collectors and adsorption mechanism	15
Preparation of coal tar pitch based adsorption materials: Understanding the adsorption mechanism by combining field energy theory and statistical physics models	15
Structural and luminescent characteristics of orthorhombic GdAlO3:Sm3+ nanocrystalline materials for solid state lighting	15
Influence of combustible gases from coal spontaneous combustion on CH4 adsorption in the goaf	15
Preparation Fe3O4@chitosan-graphene quantum dots nanocomposites for fluorescence and magnetic resonance imaging	15
Nonionic waterborne polyurethane/polypyrrole/silver nanowires coating film with high-efficient electromagnetic interference shielding	15
Nitromethane and dimethylformamide air pollutant detection using arsenborane nanotube based on first-principles study	15
Unique solvent effect of water in radical cyclization reaction	15
A comprehensive DFT insight on physical features regarding potential applicability of double perovskites K2YCuZ6 (Z = Cl, Br) for energy harvesting applications	15
Efficient adsorption of sodium oleate from wastewater with graphene oxide/polyethyleneimine composite hydrogel: Performance and mechanism	15
Investigations on structural and electrical properties of YMnO3 based mixed valent manganites	15
Study on the compatibility mechanism of epoxy asphalt based on molecular dynamics simulations	15
Melting process of fluorinated graphene: A molecular dynamics study	14
Graphical abstract TOC	14