Chemical Physics Letters

Article	Citations
Contents continued	115
Graphical abstract TOC	106
Editorial Board	105
Hexagonal dendritic Cu2O: A breakthrough in photocatalytic efficiency for CR dye degradation	97
Amorphization improving the initial capacity decay of MnO2 anode material for LIBs	96
The hybrid lamella-cylinder structure self-assembled from AB-type multiblock copolymer	92
Graphical abstract TOC	90
A new perspective on the photochromism and polysulfide radical changes in sodalite	80
Reduced graphene oxide/SrS nanocomposite: Band gap engineering and shift in impedance	74
Editorial Board	73
Graphical abstract TOC	72
Graphical abstract TOC	71
Solubility and solvation thermodynamics of glycine, dl-alanine and l-threonine in pure aqueous and aqueous (NH4)2SO4 solution	70
Effect of frequency chirp on RYDMR spectrum in AWG-RYDMR system at low magnetic field	70
Seeking n- and p-type Ohmic contacts for monolayer PtS2: A first-principles study	69
Electronic, optical, and thermoelectric efficiency of novel Li-based ternary chalcogenides: First-principles study	69
Theoretical speculation on the chemical reaction activity site and degradation mechanism of chloramphenicol	67
Addition of CuO to form CuO/TiO2 and CuO/ZnO heterojunctions for photocatalytic CO2 conversion to methanol	64
Photodeposition of Fe2O3 on CdS with high dispersion for efficient decomposing tetracycline	64
Solvent engineering in inkjet-printed perovskite solar cells	64
Preparation of manganese-doped tin oxide nanoparticles for catalytic reduction of organic dyes	61
First-principles calculation of influence of biaxial strain on the electronic structure and optical properties of ZnSe/InSe van der waals heterojunction	53
In situ synthesis and deposition of palladium nanoparticles on gas diffusion layers via gamma radiolysis for cathode electrodes in proton exchange membrane fuel cells	52
In situ NAP-XPS study of CO2 and H2O adsorption on cerium oxide thin films	52
An U.V visible absorption study of the preferential solvation of 4-nitropyridine N-oxide in alcohol-water binary mixture	50

Green synthesis of magnetite nanoparticles using peel extract of jengkol (Archidendron pauciflorum) for methylene blue adsorption from aqueous media	50
Vibrational wave packet dynamics of H2O+ and H2O by strong-field Fourier transform spectroscopy	50
Multiple dispensing and photo-thermal reduction of graphene oxide solution for line patterning	50
Graphical abstract TOC	49
A metallic CP3 monolayer with very high absorption coefficients for visible light and as the CO2 absorbent	48
Contents Continued	48
Theoretical evaluation of boron carbide nanotubes as non-enzymatic glucose sensors	47
Interfacial structures and dissociation reactions of protic ionic liquids on Li metal surface: A combined first-principles and ab initio molecular dynamics investigation	46
Usefulness of higher-order system-size correction for macromolecule diffusion coefficients: A molecular dynamics study	46
Pristine and vacancy defective boron nitride nanotubes absorb deep eutectic solvents	45
Direct local sampling method for solving the Schrödinger equation with the free complement - local Schrödinger equation theory	44
Catalytic performance of alumina catalysts with different surface properties for the dehydrofluorination of HFC-134a (1,1,1,2-Tetrafluoroethane)	43
Surface uniformity evaluation method of modified Ag/AgCl ocean electric field electrode based on SVET	42
Association of atomic clusters and free volume with the viscosity of Fe-C melts	42
Graphical abstract TOC	41
Efficient novel FeOCl/C with high singlet oxygen generation for TCH degradation	40
Preparation of SnO2-Nb-C composite by hydrothermal and ball milling processes for high-performance lithium-ion batteries	40
Graphical abstract TOC	39
Exploring the kinetics and mechanism of C2F5C(O)CF(CF3)2 reaction with hydrogen radical	39
Tiling a molecule: Is partially hydrogenated graphene planar infinite benzene?	39
Contents continued	37
Benchmarking composite methods for thermodynamic properties of nitro, nitrite, and nitrate species relevant to energetic materials	36
Optical properties and anti-counterfeiting applications of Mn2+-doped Na-β″-Al2O3 phosphors	36
Increasing solubility of Mg(CF3SO3)2 and spectroscopic monitoring of the ion association and solvation phenomena in a magnesium battery electrolyte	36
Temperature and pressure dependence of the reaction between BrHg and O3	36
First-principles investigations on the feasibility of the GQD-PEB/PUB nanocomposites as the sensitizer of DSSC	35
Effects of intramolecular and intermolecular hydrogen bonding on the ESIPT process in 2-(2′-hydroxyphenyl)imidazo[1,2-a]pyridine derivative	35
Editorial Board	35
Synthesis of PI/ZIF-8 aerogel with hierarchical porous structure for enhanced CO2 capture performance	34
Free ionic rotators on crystal lattice points – Structures of ionic plastic crystals	34
Magnetic properties and magnetocaloric effect of Gd3In compound: DFT and Monte Carlo simulations	34
A novel gel electrolyte with a wide electrochemical window and high stability for sodium metal batteries	34
Contents continued	34
A faster computational frame work for dye design and screening: A goal to achieve higher ionization energy	33
Probing tautomerization configurations of porphycene by non-resonant Raman images	33
The effect of hydrostatic pressure on the electronic structure and elastic properties of ZGP and CGP crystals	33
Formation of CuO nanostructures via chemical route for biomedical applications	33
Decomposition properties of two phase immersion cooling medium C6F12O: A computational study	32
Effect of the spin crossover filler concentration on the performance of composite bilayer actuators	32
TiO2 nanofluid infused nanocoating for long-term anti-corrosion	32
Mechanistic studies of the reactions of nitrogen dioxide with dimethyl ether and methyl ethyl ether	32
Theoretical models for the thermodynamic properties of linear triatomic molecules	32
SO2 capture by tricyanomethanide ionic liquids: Unraveling anion-gas interactions by resonance Raman spectroscopy	32
Multi-metal substituted Fe-based Prussian blue as high-capacity cathode material for potassium ion batteries	32
Facile synthesis of carbon dots with blue-emitting for fluorescence determination of alizarin yellow R and temperature	32
Analysis of entropy generation of a chemically reactive nanofluid by using Joule heating effect for the Blasius flow on a curved surface	32
Structural, optical and enhanced antibacterial activities of ZnO and (Co, Fe) co-doped ZnO nanoparticles by sol-gel combustion method	32
A study on the antibacterial activity of silver nanoparticles derived from Corchorus aestuans leaves and their characterization	31
Gaseous mercury capture using iodine-modified carbon nitride derived from guanidine hydrochloride	31
Photo-electrochemical performance of Cu2ZnSnS4 thin films prepared via successive ionic layer adsorption and reaction method	31

Synergistic MoS2@MWCNT nanocomposites for high-efficiency catalysis and energy applications	31
Quartz sand@PDA/Co-Mn-ZIF as efficient peroxymonosulfate activator for enhanced degradation of tetracycline hydrochloride in aqueous solutions	30
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	30
Investigation of physical properties of Ba2NdX(X=Nb, Ta)O6 double perovskites for renewable energy applications	30
Piezocatalytic performance difference of graphitic carbon nitride (g-C3N4) derived from different precursors	30
Bulk and confined acetonitrile in mesoporous silica matrices by extrinsic probing via ESR technique: Effects of pore topology, pore size and pore surface composition	29
Editorial Board	29
Theoretical exploration of external pressure impact on superconducting transition temperatures	29
Analysis of the adsorption performance of Ni-CdS on four typical thermal runaway gases from lithium iron phosphate batteries	29
Electronic structures and magnetic properties of 3d transition metal doped monolayer RhI3	29
Carbon dioxide storage and separation using all-boron B38 fullerene: DFT calculations	29
Contents continued	28
Vibrational transitions of H	28
Utilizing waste Zn-Mn batteries in combination with waste SCR catalyst to construct a magnetically recoverable and highly photocatalytic materials	28
98/100Mo enrichment by infrared multi-photon dissociation of MoF6	27
Investigating the photocatalytic properties of polyethersulfone/silver-doped zinc oxide nanoparticles/membranes	27
Multi behaviors of Dy3+ for improving the luminescence properties of Pr3+-activated Sr3Al2O6 orange-reddish phosphors	27
Theoretical study the mechanism of ESIPT process for pyridine-hydrazone-substituted naphthalimide receptor 4a-E	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
Reproducibility of calculations on Li species with correlation-consistent basis sets	26
Dopant precursor adsorption into single-dimer windows: Towards guided self-assembly of dopant arrays on Si(100)	26
Phonon anharmonicity and the pressure dependence of phonon lifetime for solid nitromethane by ab initio calculations	26
Efficient visible-light-driven photocatalytic performance for nitrogen oxide abatement application in the air by a typical metal/semiconductor heterojunction	26
Editorial Board	26
Role of indium in tuning the band structure of Sr1-In TiO3 for enhanced photocatalytic water splitting: A GGA + U study	26
Optimised synthesis of stainless steel fibre-entrapped activated carbon composites using response surface methodology	26
Insights on asymmetric BTB-based molecular junctions: Effect of electrode coupling	25
Theoretical study on structural stability and electronic properties of CH3NH3PbI3/ZnO heterojunction	25
Reorientational water diffusion on Mg(0001) from first-principles: Comparison to H2O/Pd(111)	25
Contents Continued	25
Halogenated and chalcogenated Ti2C MXenes: High capacity electrode materials for lithium-ion batteries	25
Investigating surface recombination velocity and bulk carrier lifetime in lithium tantalate using micro-photoconductance decay techniques	25
Generative grammars for branched molecular structures	25
Contents continued	25
Graphical abstract TOC	25
Controlled preparation of ordered dendritic nanoclusters at Au fractal biointerfaces	24
Hybrid approach for simulating graded PeDA-DJ perovskite solar cells: SCAPS-1D and machine learning	24
Neural network approach for predicting infrared spectra from 3D molecular structure	24
Evaluation of rhamnolipid and Triton X-100 surfactants on the extraction of Cd by molecular mechanics simulation	24
Engineering of A-π-D-π-A system based non-fullerene acceptors to enhance the photovoltaic properties of organic solar cells; A DFT approach	24
On the subtle competition between groove binding and intercalation of small drugs with deoxyribonucleic acid (DNA): The case of chloroquine	24
Identification of possible binding modes of SARS-CoV-2 spike N-terminal domain for ganglioside GM1	24
Electrochemical growth of two-dimensional MoS2 nanosheets for development of femtomolar Hg(II) ion label-free biosensor	24
Understanding gas absorption in multivalent ionic liquids via solute-solvent interaction analyses	23
Electronic structure of ultrathin single-walled platinum nanotubes	23
Graphical abstract TOC	23
On the identity of the phase behavior in the simplest model of a binary gas mixture for square, honeycomb, and one-dimensional lattices	23
Diffusivity of individual adsorbed water molecules at an Fe2O3 − Hematite/Water interface under external electric-field conditions	22
Pressure influenced electronic phase transition, mechanical, optoelectronic, and transport characteristics of double perovskite Rb2AgSbCl6: A first-principles investigation	22
Photodegradation of POPs-containing wastewater using sunlight driven Ce-doped-ZnO/g-C3N4 photocatalyst: optimization, and cost-efficiency analysis	22
Editorial Board	22
Super-exchange interaction induced by neighboring bimetallic hybridization in bismuthene for hydrogen evolution reaction	22
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	22
Graphical abstract TOC	22
Graphical abstract TOC	22
Virtual mining of polymer monomers for photodetectors application and regression-aided reorganization energy prediction	22
Predicting the HOMO-LUMO gap of benzenoid polycyclic hydrocarbons via interpretable machine learning	22
Co-sensitising cadmium selenide and cadmium telluride quantum dots on titanium dioxide nanorods via the SILAR method	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
Quantum computing of Hückel molecular orbitals of linear polyenes	21
Molecular dynamics study on thermal decomposition characteristics of synthetic ester oil	21
Comparison and optimization of biomass-derived hard carbon as anode materials for sodium-ion batteries	21
Fluorescent N-doped carbon quantum dots: A selective detection of Fe3+ and understanding its mechanism	21
Preparation of La-Zn/HZSM-5 zeolite and its application in photocatalytic degradation of phenol	21
Type-II g-GeC/BSe van der Waals heterostructure: A promising photocatalyst for water splitting	21
Automated machine learning guides discovery of ABO3-type oxides for effective water splitting photocatalysis	21
Electrospun 2-Nitroaniline (2NA) – Poly (methylmethacrylate) (PMMA) nanofibers for power limiting and Q-switching applications	20
Investigation of palladium-mesostructured silica nanoparticles (Pd-MSN) as anode electrocatalyst for alkaline direct methanol fuel cell	20
The preparation of flexible graphene sponges embedded Sn nanospheres through Sn-C bonding and their improved electrochemical performances	20
A theoretical study of a light-powered artificial molecular motor in dichloromethane solution under equilibrium conditions	20
The experimental and theoretical investigation of Sm/Mg co-doped hydroxyapatites	20
Effects of oxygen and water on initial Sr segregation in La0.6Sr0.4Co0.2Fe0.8O3-δ cathodes: A first principle study	20
Modeling and multiphysics analysis for electrochemical CO2 reduction in solid-electrolyte reactors	20
Trap-independent mechanoluminescence in ZnB2O4:Mn2+/PDMS composite elastomer with self-recovery activity	20
Kinetics of the formation of core–shell structures under transient external conditions	20
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	20
Lithium-mediated nitrogen reduction on two-dimensional MN4-contained periodical macrocyclic structures: A DFT study	19
Theoretical analysis of the uptake of CO, CO2, and NO2 on pristine and BN-doped carbon nanocones	19
Structural and electronic insights into Au2C20− cluster: A superhalogen with dual aromaticity	19
Paramagnetic defects and photobleaching effects of polymer PCDTBT thin films with the admixtures of fullerene PCBM, beta-carotene and fluorinated carbon nanotubes	19

Poly-dodecahedrane: A new allotrope of carbon	19
Halogenation effects on the bridgehead position of the adamantane molecule	19
Mo doping of BiOBr nanoflowers for the degradation of tetracycline by heterogeneous activation of persulfate under visible light	19
B8C10: A C2v planar polycyclic structure bridged by the central strong C C bond and strengthened by the aromaticity	19
Complexes of NgHNg+ (Ng = He, Ne, Ar) with He: Theoretical insights into structure, stability, and bonding character	19
A study on gamma radiation shielding performance and characterization of graphitic carbon nitride	19
Enhancement in hydrogen storage capabilities of Cr, Mo, and W-embedded graphitic carbon nitride nanosheets: A DFT investigation	19
The birefringence in orthorhombic and triclinic lead-iodates and the functional basic units' contribution: A first-principles investigation	19
Design of nanoneedles-studded nanosheets on cactus-like Mo-WO3 nanoarchitecture for boosted NO2 sensing performance	19
A new insight into the influence of atomic motion on the mechanical properties of polyethylene chains	18
Striking temperature-dependent molecular reorganization at the C-2 position of [EMIM][BF4]	18
Contents Continued	18
Global optimization of Tan	18
Global warming potentials of two C9-perfluoroalkenes	18
Molecular dynamics study on the interaction of tricalcium silicate/polymer composites	18
Facile synthesis of NiS1.03@Ni7S6/carbon composites with the assistance of biomass resource for supercapacitors with superior electrochemical performance	18
Enhanced NIR emission from Nd3+ ions in plasmonic & dichroic Cu nanocomposite glass	18
Ag-loaded BiVO4 with good sensing properties for isopropanol gas	18
Large non-volatile modulation of perpendicular magnetic anisotropy in Pb (Zr0.2Ti0.8) O3/SrRuO3	18
On some strange model for the impact sensitivity of nitro compounds obtained with Monte Carlo method	18
Graphical abstract TOC	18
Gaseous density layering within carbon nanotubes: An analytic model	18
Contents continued	18
Layer structure and intermolecular vibrations of water confined within graphite nanoslits	18
First-principles prediction on the structural stability, electronic and mechanical properties of TixBy phases	18
Evaluation of thermodynamic consistency of kinetic parameters in cyclic enzyme-catalyzed reaction networks	18
Structures formed by tetrabromobiphenyl molecules with adapted orientations on the Au(111) surface	18
A theoretical perspective on the fluorescence mechanism of the H2S chemosensor 4-(2,4-dinitrophenoxy)-1,8-naphthylimide substituents	17
Unique solvent effect of water in radical cyclization reaction	17
The non-linear third order susceptibility of Cu (M = Zn, Ni, Co)SnS coated on perovskite thin films	17
Graphical abstract TOC	17
The substitution modulation on Ca site of CaTiO3 for transparent conductive oxides from first principles study	17
Graphical abstract TOC	17
High-level ab initio study of disulfur monoxide: Ground state potential energy surface and band origins for six isotopic species	17
TiO2/Zn0.5Cd0.5S heterojunction for efficient photocatalytic degradation of methylene blue and its photocatalytic mechanism	17
Graphical abstract TOC	17
Lattice-model analysis of the effect of protein surface charge distribution on amorphous aggregation and condensation	17
Effect of bonding state of single atom iron on semi-coke on reduction of NO: A DFT study	17
Temperature dependence of positron annihilation lifetime in near-surface and bulk of room-temperature ionic liquid observed by a slow positron beam	17
Nano-saturn and ExBox systems: Dominant role of steric, exchange-correlation, and electrostatic effects	17
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]	17
Investigation of hole transfer efficiency in MAPbI3 perovskite solar cells with various copper-based hole transport materials using near-field heterodyne transient grating spectroscopy	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
Ultra-high first coulombic efficiency and stable cycle performance of bacterial based C/Sn/SnS nanomaterial for lithium-ion battery anodes	16
Efficient adsorption of sodium oleate from wastewater with graphene oxide/polyethyleneimine composite hydrogel: Performance and mechanism	16
Variation of sputtered WO2.72 film thickness in Ag (NPs)/WO2.72/Au (NPs) system for optimizing sensing behaviors to NH3	16
Preparation Fe3O4@chitosan-graphene quantum dots nanocomposites for fluorescence and magnetic resonance imaging	16
Contents continued	16
Graphical abstract TOC	16
Temperature-dependent electrochemical performance of CuS as electrode material for supercapacitor application	16
Collision integral of nitrogen and oxygen and application to artificially triggered lightning	16
Nucleophilicities of the simplest saturated and unsaturated hydrocarbons	16
Graphical abstract TOC	16
First-principles study on the effect of alloying elements on the Ehrlich–Schwoebel barriers on Ag(1 1 1)	16
Carbon dots from surface-capping/passivation of small carbon nanoparticles with nanoscale titanium dioxide	16
Conformational dependence of the UV absorption spectrum of CH	16
Influence of combustible gases from coal spontaneous combustion on CH4 adsorption in the goaf	16
A comprehensive DFT insight on physical features regarding potential applicability of double perovskites K2YCuZ6 (Z = Cl, Br) for energy harvesting applications	16
Editorial Board	16
Nb-doped Na0.75Co0.20Mn0.78Nb0.02O2 cathode with excellent cyclability for Na-ion batteries	16
Molecular additive-modified rGO/TiO2 photoelectrodes for efficient mesoporous perovskite solar cells	15
Effectively tuning the band gap of double perovskite Cs2Ag(BxBi1-x)Br6 (B = Sb3+, In3+) thin films	15
Nonionic waterborne polyurethane/polypyrrole/silver nanowires coating film with high-efficient electromagnetic interference shielding	15
Interference effect between crystal momentum channels in high-order harmonic generation	15
Study on the compatibility mechanism of epoxy asphalt based on molecular dynamics simulations	15
Graphical abstract TOC	15
Theoretical investigation on diatomic copper catalysts coordinated with nitrogen, boron, and sulfur for electrocatalytic CO₂ reduction	15
Combined computational and experimental investigations on adsorption of mercury on transition metal dichalcogenides	15
Preparation of high entropy carbide nanowires and its enhanced oxygen evolution reaction	15
A re-examination of the highly floppy melamine molecule and predictability of quasi-molecule theory	15
Pressure-engineered enhanced exciton emission in the two-dimensional perovskite HA2PbBr4	15
The role of anharmonicity in single-molecule spin-crossover	15
Contents continued	15
Nitromethane and dimethylformamide air pollutant detection using arsenborane nanotube based on first-principles study	15
Simple harmonic oscillation model explaining MA torsional locking in surface passivated MAPbI3 crystal	15
Thermodynamic investigation of biperiden hydrochloride and cyclodextrins supramolecular systems	15
Editorial Board	15
Structural and luminescent characteristics of orthorhombic GdAlO3:Sm3+ nanocrystalline materials for solid state lighting	14
Master equation modelling of nonequilibrium chemistry in stellar outflows II. Accounting for detailed balance	14
Investigations on structural and electrical properties of YMnO3 based mixed valent manganites	14
Perovskite-like Ruddlesden-popper phases Nd2-Pr NiO4+δ as an improved cathode for solid oxide fuel cells	14
A reactive molecular dynamics study on high-temperature pyrolysis mechanism of n-propylbenzene	14
Theoretical study on the vibrational structures in the conductance spectra of a weakly coupled polycyclic aromatic hydrocarbon molecule	14
Novel high-efficiency visible-light-driven p-n heterojunction β-Bi2O3/Ag2WO4 photocatalysts	14
QM/MM and molecular dynamics simulation of the structure and dissociation of CuF in acetonitrile solvent	14
Effects of extended π-conjugated bridge on the ESIPT process and electronic spectra of 1,8-dihydroxynaphthalene substitute	14
Conformational interconversion as a marker of third phase formation in the extraction of metal nitrates using tri-alkyl phosphate extractants in dodecane diluent: Insights from infrared spectroscopy	14
Electrochemical capture of carbon dioxide by substituted quinoxaline-5,8-diones	14
The electronic structure and optical properties of BaBiBO4, a promising compound with high birefringence	14
Alteration of the thermophysical property of ethylene glycol (EG) base fluids containing hexagonal boron nitride nanosheet (hBNNS): Insight from molecular dynamics	14
A novel sulfide-modified nanoscale zero valent iron supported on porous anion exchange resin composite for Cr(VI) effective removal from waste	14
Predicting molecular crystals of polynitrogen (N6) structures with cage-like geometries using ab initio evolutionary algorithm	14
Solvothermal synthesis and characterization of ultrafine nickel oxide nanocrystals with dual-functional electrochromic/energy storage performance	14
Graphical abstract TOC	14
Editorial Board	14