Chemical Physics Letters

Article	Citations
Contents continued	129
Graphical abstract TOC	127
Editorial Board	125
The hybrid lamella-cylinder structure self-assembled from AB-type multiblock copolymer	113
Graphical abstract TOC	110
Reduced graphene oxide/SrS nanocomposite: Band gap engineering and shift in impedance	106
Editorial Board	103
Graphical abstract TOC	77
The effect of hydrostatic pressure on the electronic structure and elastic properties of ZGP and CGP crystals	76
A faster computational frame work for dye design and screening: A goal to achieve higher ionization energy	76
First-principles calculation of influence of biaxial strain on the electronic structure and optical properties of ZnSe/InSe van der waals heterojunction	75
Contents continued	73
Piezocatalytic performance difference of graphitic carbon nitride (g-C3N4) derived from different precursors	69
Seeking n- and p-type Ohmic contacts for monolayer PtS2: A first-principles study	69
Solvent engineering in inkjet-printed perovskite solar cells	60
In situ NAP-XPS study of CO2 and H2O adsorption on cerium oxide thin films	59
Addition of CuO to form CuO/TiO2 and CuO/ZnO heterojunctions for photocatalytic CO2 conversion to methanol	58
Investigation on hydrogen storage performance of Li-decorated g‑C10N9 monolayer	58
Exploring the kinetics and mechanism of C2F5C(O)CF(CF3)2 reaction with hydrogen radical	56
Vibrational wave packet dynamics of H2O+ and H2O by strong-field Fourier transform spectroscopy	54
Contents Continued	52
An U.V visible absorption study of the preferential solvation of 4-nitropyridine N-oxide in alcohol-water binary mixture	52
Theoretical evaluation of boron carbide nanotubes as non-enzymatic glucose sensors	52
Graphical abstract TOC	51
Preparation of SnO2-Nb-C composite by hydrothermal and ball milling processes for high-performance lithium-ion batteries	49

Efficient novel FeOCl/C with high singlet oxygen generation for TCH degradation	48
Contents continued	46
Optical properties and anti-counterfeiting applications of Mn2+-doped Na-β″-Al2O3 phosphors	46
Editorial Board	45
Surface uniformity evaluation method of modified Ag/AgCl ocean electric field electrode based on SVET	44
Electronic, optical, and thermoelectric efficiency of novel Li-based ternary chalcogenides: First-principles study	44
Quartz sand@PDA/Co-Mn-ZIF as efficient peroxymonosulfate activator for enhanced degradation of tetracycline hydrochloride in aqueous solutions	43
Usefulness of higher-order system-size correction for macromolecule diffusion coefficients: A molecular dynamics study	43
Tiling a molecule: Is partially hydrogenated graphene planar infinite benzene?	42
Contents continued	42
Facile synthesis of carbon dots with blue-emitting for fluorescence determination of alizarin yellow R and temperature	42
Decomposition properties of two phase immersion cooling medium C6F12O: A computational study	42
New six-dimensional ab initio potential energysurfaces and rovibrational spectra for the CO2–HF complex	41
Association of atomic clusters and free volume with the viscosity of Fe-C melts	41
A new perspective on the photochromism and polysulfide radical changes in sodalite	41
Direct local sampling method for solving the Schrödinger equation with the free complement - local Schrödinger equation theory	41
Effect of frequency chirp on RYDMR spectrum in AWG-RYDMR system at low magnetic field	40
Green synthesis of magnetite nanoparticles using peel extract of jengkol (Archidendron pauciflorum) for methylene blue adsorption from aqueous media	39
Benchmarking composite methods for thermodynamic properties of nitro, nitrite, and nitrate species relevant to energetic materials	39
Pristine and vacancy defective boron nitride nanotubes absorb deep eutectic solvents	39
Theoretical speculation on the chemical reaction activity site and degradation mechanism of chloramphenicol	39
Photo-electrochemical performance of Cu2ZnSnS4 thin films prepared via successive ionic layer adsorption and reaction method	39
Multiple dispensing and photo-thermal reduction of graphene oxide solution for line patterning	38
Probing tautomerization configurations of porphycene by non-resonant Raman images	38
In situ synthesis and deposition of palladium nanoparticles on gas diffusion layers via gamma radiolysis for cathode electrodes in proton exchange membrane fuel cells	37
Structural, optical and enhanced antibacterial activities of ZnO and (Co, Fe) co-doped ZnO nanoparticles by sol-gel combustion method	37
Temperature and pressure dependence of the reaction between BrHg and O3	36
Interfacial structures and dissociation reactions of protic ionic liquids on Li metal surface: A combined first-principles and ab initio molecular dynamics investigation	36
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	36
Extension of quantum-chemistry-based accelerated molecular dynamics by decomposing total energy into constituent atoms: A case study for density functional tight-binding simulations of condensed phase	36
Formation of CuO nanostructures via chemical route for biomedical applications	35
Free ionic rotators on crystal lattice points – Structures of ionic plastic crystals	35
Preparation of manganese-doped tin oxide nanoparticles for catalytic reduction of organic dyes	35
Analysis of entropy generation of a chemically reactive nanofluid by using Joule heating effect for the Blasius flow on a curved surface	35
Peroxymonosulfate activation over Co3O4 with different morphology for ofloxacin degradation:Synthesis, mechanism and performance	35
Catalytic performance of alumina catalysts with different surface properties for the dehydrofluorination of HFC-134a (1,1,1,2-Tetrafluoroethane)	34
Magnetic properties and magnetocaloric effect of Gd3In compound: DFT and Monte Carlo simulations	33
Hexagonal dendritic Cu2O: A breakthrough in photocatalytic efficiency for CR dye degradation	33
Multi-metal substituted Fe-based Prussian blue as high-capacity cathode material for potassium ion batteries	32
TiO2 nanofluid infused nanocoating for long-term anti-corrosion	32
Molecular insights into the solvent dependence of the ESIPT and detection behavior of NH-type probes	32
Analysis of the adsorption performance of Ni-CdS on four typical thermal runaway gases from lithium iron phosphate batteries	31
Theoretical models for the thermodynamic properties of linear triatomic molecules	31
A metallic CP3 monolayer with very high absorption coefficients for visible light and as the CO2 absorbent	31
Investigation of physical properties of Ba2NdX(X=Nb, Ta)O6 double perovskites for renewable energy applications	31
Effects of intramolecular and intermolecular hydrogen bonding on the ESIPT process in 2-(2′-hydroxyphenyl)imidazo[1,2-a]pyridine derivative	31
Synergistic MoS2@MWCNT nanocomposites for high-efficiency catalysis and energy applications	31
Increasing solubility of Mg(CF3SO3)2 and spectroscopic monitoring of the ion association and solvation phenomena in a magnesium battery electrolyte	31
A study on the antibacterial activity of silver nanoparticles derived from Corchorus aestuans leaves and their characterization	31
Synthesis of PI/ZIF-8 aerogel with hierarchical porous structure for enhanced CO2 capture performance	30

A novel gel electrolyte with a wide electrochemical window and high stability for sodium metal batteries	29
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
Optimised synthesis of stainless steel fibre-entrapped activated carbon composites using response surface methodology	29
Editorial Board	29
Reproducibility of calculations on Li species with correlation-consistent basis sets	29
Contents continued	29
Electronic structures and magnetic properties of 3d transition metal doped monolayer RhI3	29
Editorial Board	29
Theoretical study on structural stability and electronic properties of CH3NH3PbI3/ZnO heterojunction	28
Effects of oxygen and water on initial Sr segregation in La0.6Sr0.4Co0.2Fe0.8O3-δ cathodes: A first principle study	28
Engineering of A-π-D-π-A system based non-fullerene acceptors to enhance the photovoltaic properties of organic solar cells; A DFT approach	28
Contents continued	28
Systematic investigation of the impact of crystal surface structure on the electrochemical CO2 reduction performance of Cu Ag alloys	28
Graphical abstract TOC	28
Investigating the photocatalytic properties of polyethersulfone/silver-doped zinc oxide nanoparticles/membranes	28
Generative grammars for branched molecular structures	28
Evaluation of rhamnolipid and Triton X-100 surfactants on the extraction of Cd by molecular mechanics simulation	27
Neural network approach for predicting infrared spectra from 3D molecular structure	27
Structural and electronic insights into Au2C20− cluster: A superhalogen with dual aromaticity	27
Identification of possible binding modes of SARS-CoV-2 spike N-terminal domain for ganglioside GM1	26
Phonon anharmonicity and the pressure dependence of phonon lifetime for solid nitromethane by ab initio calculations	26
Comparison and optimization of biomass-derived hard carbon as anode materials for sodium-ion batteries	26
Modulation of ellipticity in HCN molecular high-order harmonic generation through laser polarization angles	26
Molecular dynamics study on thermal decomposition characteristics of synthetic ester oil	26
Controlled preparation of ordered dendritic nanoclusters at Au fractal biointerfaces	26
On the identity of the phase behavior in the simplest model of a binary gas mixture for square, honeycomb, and one-dimensional lattices	25
Photodegradation of POPs-containing wastewater using sunlight driven Ce-doped-ZnO/g-C3N4 photocatalyst: optimization, and cost-efficiency analysis	25
Editorial Board	25
Investigating surface recombination velocity and bulk carrier lifetime in lithium tantalate using micro-photoconductance decay techniques	25
Kinetics of the formation of core–shell structures under transient external conditions	25
Graphical abstract TOC	25
Graphical abstract TOC	25
Halogenation effects on the bridgehead position of the adamantane molecule	25
Graphical abstract TOC	25
The preparation of flexible graphene sponges embedded Sn nanospheres through Sn-C bonding and their improved electrochemical performances	24
Super-exchange interaction induced by neighboring bimetallic hybridization in bismuthene for hydrogen evolution reaction	24
Design of nanoneedles-studded nanosheets on cactus-like Mo-WO3 nanoarchitecture for boosted NO2 sensing performance	24
Complexes of NgHNg+ (Ng = He, Ne, Ar) with He: Theoretical insights into structure, stability, and bonding character	24
Poly-dodecahedrane: A new allotrope of carbon	24
Hybrid approach for simulating graded PeDA-DJ perovskite solar cells: SCAPS-1D and machine learning	24
Vibrational transitions of	23
The experimental and theoretical investigation of Sm/Mg co-doped hydroxyapatites	23
Quantum computing of Hückel molecular orbitals of linear polyenes	23
On the subtle competition between groove binding and intercalation of small drugs with deoxyribonucleic acid (DNA): The case of chloroquine	23
CaMgFe-layered double hydroxide with optimal iron loading for high-efficiency cadmium removal: Mechanisms, multifunctionality, and regenerability	22
Enhancement in hydrogen storage capabilities of Cr, Mo, and W-embedded graphitic carbon nitride nanosheets: A DFT investigation	22
Predicting the HOMO-LUMO gap of benzenoid polycyclic hydrocarbons via interpretable machine learning	22
A study on gamma radiation shielding performance and characterization of graphitic carbon nitride	22
Multi behaviors of Dy3+ for improving the luminescence properties of Pr3+-activated Sr3Al2O6 orange-reddish phosphors	22
Theoretical exploration of external pressure impact on superconducting transition temperatures	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	21
Modeling and multiphysics analysis for electrochemical CO2 reduction in solid-electrolyte reactors	21
Virtual mining of polymer monomers for photodetectors application and regression-aided reorganization energy prediction	21
Pressure influenced electronic phase transition, mechanical, optoelectronic, and transport characteristics of double perovskite Rb2AgSbCl6: A first-principles investigation	21
Halogenated and chalcogenated Ti2C MXenes: High capacity electrode materials for lithium-ion batteries	21
Monitoring the cocrystallization process of gallic acid and succinimide by terahertz spectroscopy	21
Role of indium in tuning the band structure of Sr1-In TiO3 for enhanced photocatalytic water splitting: A GGA + U study	21
Automated machine learning guides discovery of ABO3-type oxides for effective water splitting photocatalysis	21
Type-II g-GeC/BSe van der Waals heterostructure: A promising photocatalyst for water splitting	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
A theoretical study of a light-powered artificial molecular motor in dichloromethane solution under equilibrium conditions	21
Preparation of La-Zn/HZSM-5 zeolite and its application in photocatalytic degradation of phenol	21
Reorientational water diffusion on Mg(0001) from first-principles: Comparison to H2O/Pd(111)	21
Densification processes of crystalline purine: Negative linear compressibility and pressure-induced phase transition	21
Mo doping of BiOBr nanoflowers for the degradation of tetracycline by heterogeneous activation of persulfate under visible light	20
Lithium-mediated nitrogen reduction on two-dimensional MN4-contained periodical macrocyclic structures: A DFT study	20
Theoretical analysis of the uptake of CO, CO2, and NO2 on pristine and BN-doped carbon nanocones	20
Structures formed by tetrabromobiphenyl molecules with adapted orientations on the Au(111) surface	20
Theoretical study the mechanism of ESIPT process for pyridine-hydrazone-substituted naphthalimide receptor 4a-E	20
Electronic structure of ultrathin single-walled platinum nanotubes	20
Diffusivity of individual adsorbed water molecules at an Fe2O3 − Hematite/Water interface under external electric-field conditions	20
Global warming potentials of two C9-perfluoroalkenes	20
Utilizing waste Zn-Mn batteries in combination with waste SCR catalyst to construct a magnetically recoverable and highly photocatalytic materials	20
Efficient visible-light-driven photocatalytic performance for nitrogen oxide abatement application in the air by a typical metal/semiconductor heterojunction	20
Co-sensitising cadmium selenide and cadmium telluride quantum dots on titanium dioxide nanorods via the SILAR method	20
Fluorescent N-doped carbon quantum dots: A selective detection of Fe3+ and understanding its mechanism	20
Conformational dependence of the UV absorption spectrum of CH	19
Evaluation of thermodynamic consistency of kinetic parameters in cyclic enzyme-catalyzed reaction networks	19
A new insight into the influence of atomic motion on the mechanical properties of polyethylene chains	19
Contents continued	19

Graphical abstract TOC	19
B8C10: A C2v planar polycyclic structure bridged by the central strong C C bond and strengthened by the aromaticity	19
Lattice-model analysis of the effect of protein surface charge distribution on amorphous aggregation and condensation	19
Facile synthesis of NiS1.03@Ni7S6/carbon composites with the assistance of biomass resource for supercapacitors with superior electrochemical performance	19
Quantized conductance and superconductivity of twisted graphene and other 2D crystals explained with the Eyring’s rate process theory and free volume concept	19
Ultra-high first coulombic efficiency and stable cycle performance of bacterial based C/Sn/SnS nanomaterial for lithium-ion battery anodes	19
Thermodynamic investigation of biperiden hydrochloride and cyclodextrins supramolecular systems	19
Graphical abstract TOC	19
Enhanced NIR emission from Nd3+ ions in plasmonic & dichroic Cu nanocomposite glass	19
Graphical abstract TOC	19
Influence of combustible gases from coal spontaneous combustion on CH4 adsorption in the goaf	18
Theoretical investigation on diatomic copper catalysts coordinated with nitrogen, boron, and sulfur for electrocatalytic CO₂ reduction	18
Molecular dynamics study on the interaction of tricalcium silicate/polymer composites	18
A novel sulfide-modified nanoscale zero valent iron supported on porous anion exchange resin composite for Cr(VI) effective removal from waste	18
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]	18
Gaseous density layering within carbon nanotubes: An analytic model	18
Preparation of high entropy carbide nanowires and its enhanced oxygen evolution reaction	18
Contents continued	18
Simple harmonic oscillation model explaining MA torsional locking in surface passivated MAPbI3 crystal	18
Nb-doped Na0.75Co0.20Mn0.78Nb0.02O2 cathode with excellent cyclability for Na-ion batteries	18
Temperature-dependent electrochemical performance of CuS as electrode material for supercapacitor application	18
Carbon dots from surface-capping/passivation of small carbon nanoparticles with nanoscale titanium dioxide	18
Graphical abstract TOC	18
Pressure-engineered enhanced exciton emission in the two-dimensional perovskite HA2PbBr4	18
TiO2/Zn0.5Cd0.5S heterojunction for efficient photocatalytic degradation of methylene blue and its photocatalytic mechanism	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
First-principles study on the effect of alloying elements on the Ehrlich–Schwoebel barriers on Ag(1 1 1)	18
Editorial Board	18
High-level ab initio study of disulfur monoxide: Ground state potential energy surface and band origins for six isotopic species	17
Graphical abstract TOC	17
Collision integral of nitrogen and oxygen and application to artificially triggered lightning	17
Heteroleptic luminous ternary europium Complexes: Synthesis, electrochemical and photophysical investigation	17
Contents continued	17
Preparation of coal tar pitch based adsorption materials: Understanding the adsorption mechanism by combining field energy theory and statistical physics models	17
Contents continued	17
Editorial Board	17
Ab initio study on energetic, dynamical stabilities and metal–insulator transition of polymerized CNT(4,0) and CNT(8,0) carbon allotropes	17
Facile aqueous-phase synthesis of tb(IV) via efficient chemical oxidation	17
Editorial Board	17
First-principles prediction on the structural stability, electronic and mechanical properties of TixBy phases	17
Graphical abstract TOC	17
A theoretical perspective on the fluorescence mechanism of the H2S chemosensor 4-(2,4-dinitrophenoxy)-1,8-naphthylimide substituents	17
Equilibrium constants of NO, PO and PN from an improved Frost-Musulin potential	16
Nitromethane and dimethylformamide air pollutant detection using arsenborane nanotube based on first-principles study	16
Molecular additive-modified rGO/TiO2 photoelectrodes for efficient mesoporous perovskite solar cells	16
Interference effect between crystal momentum channels in high-order harmonic generation	16
Layer structure and intermolecular vibrations of water confined within graphite nanoslits	16
2D/2D nitrogen-defect-rich g-C3N4/oxygen-deficient TiO2 heterojunction for enhanced photocatalytic H2 evolution and tetracycline degradation	16
Large non-volatile modulation of perpendicular magnetic anisotropy in Pb (Zr0.2Ti0.8) O3/SrRuO3	16
Insights into solvent-polarity-regulated ESIPT behavior for HBT-fused arylimidazole HBTB fluorophore: A theoretical study	16
Combined computational and experimental investigations on adsorption of mercury on transition metal dichalcogenides	16
On some strange model for the impact sensitivity of nitro compounds obtained with Monte Carlo method	16
Nonionic waterborne polyurethane/polypyrrole/silver nanowires coating film with high-efficient electromagnetic interference shielding	16
Theoretical investigation of benzothiazole-derived fluorescent probes for ONOO− detection	16
Efficient adsorption of sodium oleate from wastewater with graphene oxide/polyethyleneimine composite hydrogel: Performance and mechanism	16
Preparation and characterization of optimized Ce and CTAB co-doped Blue-TiO2/PbO2 stable anode for phenol degradation	16
Temperature-stable thermal transport in graphene antidot lattices: Phonon scattering regulation	16
Effect of aqueous electrolytes on h-WO3 nanorods as an electrode material for supercapacitor application	16
Structural and luminescent characteristics of orthorhombic GdAlO3:Sm3+ nanocrystalline materials for solid state lighting	16
A comprehensive DFT insight on physical features regarding potential applicability of double perovskites K2YCuZ6 (Z = Cl, Br) for energy harvesting applications	16
Nucleophilicities of the simplest saturated and unsaturated hydrocarbons	16
Perfluorooctanoic acid monohydrate (PFOA-H2O) studied by molecular rotational resonance (MRR) spectroscopy	16
Study on the compatibility mechanism of epoxy asphalt based on molecular dynamics simulations	16
Kinetic exploration on H-abstraction reactions from	16
Potential energy of a pair of identical coplanar uniformly charged circular rings	16
The non-linear third order susceptibility of Cu (M = Zn, Ni, Co)SnS coated on perovskite thin films	16
Paramagnetic defects and photobleaching effects of polymer PCDTBT thin films with the admixtures of fullerene PCBM, beta-carotene and fluorinated carbon nanotubes	16
Unique solvent effect of water in radical cyclization reaction	15
Editorial Board	15
Theoretical study on the vibrational structures in the conductance spectra of a weakly coupled polycyclic aromatic hydrocarbon molecule	15
Graphical abstract TOC	15
The role of anharmonicity in single-molecule spin-crossover	15
Alteration of the thermophysical property of ethylene glycol (EG) base fluids containing hexagonal boron nitride nanosheet (hBNNS): Insight from molecular dynamics	15
Sub-ppm level ethanol detection based on the gas sensor of g-C3N4-ZnO-Zn2SnO4 nanocomposite	15
The nonsequential double ionization of Ar atoms with different initial angular momenta irradiated by a circularly polarized laser pulse	15
The electronic structure and optical properties of BaBiBO4, a promising compound with high birefringence	15
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	15
A re-examination of the highly floppy melamine molecule and predictability of quasi-molecule theory	15
The birefringence in orthorhombic and triclinic lead-iodates and the functional basic units' contribution: A first-principles investigation	15
Flotation of bastnaesite by mixed collectors and adsorption mechanism	15
Ag-loaded BiVO4 with good sensing properties for isopropanol gas	15
Temperature dependence of positron annihilation lifetime in near-surface and bulk of room-temperature ionic liquid observed by a slow positron beam	15
Master equation modelling of nonequilibrium chemistry in stellar outflows II. Accounting for detailed balance	15
Graphical abstract TOC	15
Effectively tuning the band gap of double perovskite Cs2Ag(BxBi1-x)Br6 (B = Sb3+, In3+) thin films	15
Effect of oxygen on the properties of CdSe thin films prepared by RF-sputtering	15
Diffusion of water nanodroplets on polycrystalline graphene: The role of defect density at grain boundaries	15
Separation of high-purity propylene through propane-selective CAU-3 isomorphs	14
Computational study of Brønsted acidity in the metal–organic framework UiO-66	14
A novel RGO/BiVO4 photoelectrochemical sensor for tetracycline hydrochloride detection	14
Optoelectronic properties and ion diffusion mechanism in 2D perovskites Cs3BX5 (B = Ge, Sn, and Pb; X  = Cl, Br, and I): A first–principles investigation	14
Plasma-Treated F modified TiO2 impact to enhance the photocatalytic performance of TiO2	14
A semiconducting supramolecular novel Co(II)-metallogel based on 5-aminoisophthalic acid gelator: Toward efficient microelectronic device application	14
Nitranion as intermediate in the decomposition of azides electrocatalytically synthesized. A CASSCF and CASPT2 study	14
Controllable sensitivity mechanism in an energetic compound of [FeII(Rtrz)6] as a molecular switch	14