Chemical Physics Letters

Article	Citations
Contents continued	143
Graphical abstract TOC	127
Editorial Board	120
Graphical abstract TOC	115
Reduced graphene oxide/SrS nanocomposite: Band gap engineering and shift in impedance	107
Editorial Board	83
Vibrational wave packet dynamics of H2O+ and H2O by strong-field Fourier transform spectroscopy	73
Graphical abstract TOC	73
Contents Continued	70
Efficient novel FeOCl/C with high singlet oxygen generation for TCH degradation	65
Graphical abstract TOC	65
Editorial Board	61
Surface uniformity evaluation method of modified Ag/AgCl ocean electric field electrode based on SVET	58
Quartz sand@PDA/Co-Mn-ZIF as efficient peroxymonosulfate activator for enhanced degradation of tetracycline hydrochloride in aqueous solutions	57
Facile synthesis of carbon dots with blue-emitting for fluorescence determination of alizarin yellow R and temperature	55
Usefulness of higher-order system-size correction for macromolecule diffusion coefficients: A molecular dynamics study	53
The effect of hydrostatic pressure on the electronic structure and elastic properties of ZGP and CGP crystals	52
A faster computational frame work for dye design and screening: A goal to achieve higher ionization energy	52
Probing tautomerization configurations of porphycene by non-resonant Raman images	51
Multiple dispensing and photo-thermal reduction of graphene oxide solution for line patterning	50
Contents continued	49
Pristine and vacancy defective boron nitride nanotubes absorb deep eutectic solvents	47
Direct local sampling method for solving the Schrödinger equation with the free complement - local Schrödinger equation theory	46
Green synthesis of magnetite nanoparticles using peel extract of jengkol (Archidendron pauciflorum) for methylene blue adsorption from aqueous media	46
New six-dimensional ab initio potential energysurfaces and rovibrational spectra for the CO2–HF complex	46

Photo-electrochemical performance of Cu2ZnSnS4 thin films prepared via successive ionic layer adsorption and reaction method	45
Tiling a molecule: Is partially hydrogenated graphene planar infinite benzene?	44
Kinetically controlled polymorphism and amorphization of 1-methylpiperidine under high hydrostatic pressure	43
Interfacial structures and dissociation reactions of protic ionic liquids on Li metal surface: A combined first-principles and ab initio molecular dynamics investigation	43
Hexagonal dendritic Cu2O: A breakthrough in photocatalytic efficiency for CR dye degradation	43
Catalytic performance of alumina catalysts with different surface properties for the dehydrofluorination of HFC-134a (1,1,1,2-Tetrafluoroethane)	43
TiO2 nanofluid infused nanocoating for long-term anti-corrosion	43
Electronic, optical, and thermoelectric efficiency of novel Li-based ternary chalcogenides: First-principles study	43
Multifunctional properties of novel Ba2XSbO6 (X = Er, Sm) double perovskites via first-principles calculations	42
Graphical abstract TOC	42
Synthesis of PI/ZIF-8 aerogel with hierarchical porous structure for enhanced CO2 capture performance	42
Investigation on hydrogen storage performance of Li-decorated g‑C10N9 monolayer	41
A novel gel electrolyte with a wide electrochemical window and high stability for sodium metal batteries	41
Contents continued	41
Effect of frequency chirp on RYDMR spectrum in AWG-RYDMR system at low magnetic field	40
Magnetic properties and magnetocaloric effect of Gd3In compound: DFT and Monte Carlo simulations	39
Peroxymonosulfate activation over Co3O4 with different morphology for ofloxacin degradation:Synthesis, mechanism and performance	38
Seeking n- and p-type Ohmic contacts for monolayer PtS2: A first-principles study	38
Optical properties and anti-counterfeiting applications of Mn2+-doped Na-β″-Al2O3 phosphors	38
Analysis of the adsorption performance of Ni-CdS on four typical thermal runaway gases from lithium iron phosphate batteries	38
The hybrid lamella-cylinder structure self-assembled from AB-type multiblock copolymer	38
A metallic CP3 monolayer with very high absorption coefficients for visible light and as the CO2 absorbent	37
Addition of CuO to form CuO/TiO2 and CuO/ZnO heterojunctions for photocatalytic CO2 conversion to methanol	37
Association of atomic clusters and free volume with the viscosity of Fe-C melts	37
Theoretical models for the thermodynamic properties of linear triatomic molecules	37
Equilibrium molecule structure of 5,6-diaminofurazano[3,4-b]pyrazine by gas electron diffraction	36
Multi-metal substituted Fe-based Prussian blue as high-capacity cathode material for potassium ion batteries	35
Analysis of entropy generation of a chemically reactive nanofluid by using Joule heating effect for the Blasius flow on a curved surface	35
Theoretical evaluation of boron carbide nanotubes as non-enzymatic glucose sensors	34
Free ionic rotators on crystal lattice points – Structures of ionic plastic crystals	34
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	33
Investigation of physical properties of Ba2NdX(X=Nb, Ta)O6 double perovskites for renewable energy applications	33
Solvent engineering in inkjet-printed perovskite solar cells	33
Molecular insights into the solvent dependence of the ESIPT and detection behavior of NH-type probes	32
In situ synthesis and deposition of palladium nanoparticles on gas diffusion layers via gamma radiolysis for cathode electrodes in proton exchange membrane fuel cells	32
Formation of CuO nanostructures via chemical route for biomedical applications	32
Theoretical speculation on the chemical reaction activity site and degradation mechanism of chloramphenicol	32
Temperature and pressure dependence of the reaction between BrHg and O3	32
Synergistic MoS2@MWCNT nanocomposites for high-efficiency catalysis and energy applications	32
Effects of intramolecular and intermolecular hydrogen bonding on the ESIPT process in 2-(2′-hydroxyphenyl)imidazo[1,2-a]pyridine derivative	32
First-principles calculation of influence of biaxial strain on the electronic structure and optical properties of ZnSe/InSe van der waals heterojunction	31
Preparation of manganese-doped tin oxide nanoparticles for catalytic reduction of organic dyes	31
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	31
Exploring the kinetics and mechanism of C2F5C(O)CF(CF3)2 reaction with hydrogen radical	30
Piezocatalytic performance difference of graphitic carbon nitride (g-C3N4) derived from different precursors	30
Increasing solubility of Mg(CF3SO3)2 and spectroscopic monitoring of the ion association and solvation phenomena in a magnesium battery electrolyte	30
A new perspective on the photochromism and polysulfide radical changes in sodalite	30
Editorial Board	29
A study on the antibacterial activity of silver nanoparticles derived from Corchorus aestuans leaves and their characterization	29
Contents continued	29

An U.V visible absorption study of the preferential solvation of 4-nitropyridine N-oxide in alcohol-water binary mixture	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
Benchmarking composite methods for thermodynamic properties of nitro, nitrite, and nitrate species relevant to energetic materials	29
Reproducibility of calculations on Li species with correlation-consistent basis sets	28
Vibrational transitions of	28
Investigating the photocatalytic properties of polyethersulfone/silver-doped zinc oxide nanoparticles/membranes	28
Editorial Board	28
Generative grammars for branched molecular structures	28
Systematic investigation of the impact of crystal surface structure on the electrochemical CO2 reduction performance of Cu Ag alloys	28
Optimised synthesis of stainless steel fibre-entrapped activated carbon composites using response surface methodology	28
Graphical abstract TOC	28
Evaluation of rhamnolipid and Triton X-100 surfactants on the extraction of Cd by molecular mechanics simulation	28
Modulation of ellipticity in HCN molecular high-order harmonic generation through laser polarization angles	27
Monitoring the cocrystallization process of gallic acid and succinimide by terahertz spectroscopy	27
Graphical abstract TOC	27
Multi behaviors of Dy3+ for improving the luminescence properties of Pr3+-activated Sr3Al2O6 orange-reddish phosphors	27
CaMgFe-layered double hydroxide with optimal iron loading for high-efficiency cadmium removal: Mechanisms, multifunctionality, and regenerability	27
Complexes of NgHNg+ (Ng = He, Ne, Ar) with He: Theoretical insights into structure, stability, and bonding character	27
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
Graphical abstract TOC	26
Graphical abstract TOC	26
Theoretical study the mechanism of ESIPT process for pyridine-hydrazone-substituted naphthalimide receptor 4a-E	26
A theoretical study of a light-powered artificial molecular motor in dichloromethane solution under equilibrium conditions	25
Kinetics of the formation of core–shell structures under transient external conditions	25
Modeling and multiphysics analysis for electrochemical CO2 reduction in solid-electrolyte reactors	25
Poly-dodecahedrane: A new allotrope of carbon	25
Investigating surface recombination velocity and bulk carrier lifetime in lithium tantalate using micro-photoconductance decay techniques	24
Preparation of La-Zn/HZSM-5 zeolite and its application in photocatalytic degradation of phenol	24
Lithium-mediated nitrogen reduction on two-dimensional MN4-contained periodical macrocyclic structures: A DFT study	24
Phonon anharmonicity and the pressure dependence of phonon lifetime for solid nitromethane by ab initio calculations	24
Efficient visible-light-driven photocatalytic performance for nitrogen oxide abatement application in the air by a typical metal/semiconductor heterojunction	24
Super-exchange interaction induced by neighboring bimetallic hybridization in bismuthene for hydrogen evolution reaction	24
Controlled preparation of ordered dendritic nanoclusters at Au fractal biointerfaces	24
Mo doping of BiOBr nanoflowers for the degradation of tetracycline by heterogeneous activation of persulfate under visible light	24
On the identity of the phase behavior in the simplest model of a binary gas mixture for square, honeycomb, and one-dimensional lattices	24
The preparation of flexible graphene sponges embedded Sn nanospheres through Sn-C bonding and their improved electrochemical performances	23
Densification processes of crystalline purine: Negative linear compressibility and pressure-induced phase transition	23
Hybrid approach for simulating graded PeDA-DJ perovskite solar cells: SCAPS-1D and machine learning	23
Effects of oxygen and water on initial Sr segregation in La0.6Sr0.4Co0.2Fe0.8O3-δ cathodes: A first principle study	23
Identification of possible binding modes of SARS-CoV-2 spike N-terminal domain for ganglioside GM1	23
A neural network potential energy surface of the Na2K system and quantum dynamics studies for the Na + NaK → Na2 + K reaction	23
Halogenation effects on the bridgehead position of the adamantane molecule	22
Theoretical exploration of external pressure impact on superconducting transition temperatures	22
Structural and electronic insights into Au2C20− cluster: A superhalogen with dual aromaticity	22
On the subtle competition between groove binding and intercalation of small drugs with deoxyribonucleic acid (DNA): The case of chloroquine	22
Engineering of A-π-D-π-A system based non-fullerene acceptors to enhance the photovoltaic properties of organic solar cells; A DFT approach	22
Electronic structure of ultrathin single-walled platinum nanotubes	22
Halogenated and chalcogenated Ti2C MXenes: High capacity electrode materials for lithium-ion batteries	22
The experimental and theoretical investigation of Sm/Mg co-doped hydroxyapatites	22
Neural network approach for predicting infrared spectra from 3D molecular structure	22
Diffusivity of individual adsorbed water molecules at an Fe2O3 − Hematite/Water interface under external electric-field conditions	22
Predicting the HOMO-LUMO gap of benzenoid polycyclic hydrocarbons via interpretable machine learning	22
Type-II g-GeC/BSe van der Waals heterostructure: A promising photocatalyst for water splitting	21
Comparison and optimization of biomass-derived hard carbon as anode materials for sodium-ion batteries	21
Co-sensitising cadmium selenide and cadmium telluride quantum dots on titanium dioxide nanorods via the SILAR method	21
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
Automated machine learning guides discovery of ABO3-type oxides for effective water splitting photocatalysis	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
Reorientational water diffusion on Mg(0001) from first-principles: Comparison to H2O/Pd(111)	21
Pressure influenced electronic phase transition, mechanical, optoelectronic, and transport characteristics of double perovskite Rb2AgSbCl6: A first-principles investigation	21
Theoretical study on structural stability and electronic properties of CH3NH3PbI3/ZnO heterojunction	21
Facile synthesis of NiS1.03@Ni7S6/carbon composites with the assistance of biomass resource for supercapacitors with superior electrochemical performance	20
Structures formed by tetrabromobiphenyl molecules with adapted orientations on the Au(111) surface	20
Calcium zirconium oxide-graphene oxide interfaced electrochemical sensor for the detection of tyrosine	20
Molecular dynamics study on thermal decomposition characteristics of synthetic ester oil	20
Global warming potentials of two C9-perfluoroalkenes	20
Enhanced NIR emission from Nd3+ ions in plasmonic & dichroic Cu nanocomposite glass	20
Quantum computing of Hückel molecular orbitals of linear polyenes	20
Fluorescent N-doped carbon quantum dots: A selective detection of Fe3+ and understanding its mechanism	20
Virtual mining of polymer monomers for photodetectors application and regression-aided reorganization energy prediction	20
A new insight into the influence of atomic motion on the mechanical properties of polyethylene chains	20
Contents continued	20
Spray drying and carbon coating coupling process to enhance sodium storage kinetics of Na3V2(PO4)3/C	20
Photodegradation of POPs-containing wastewater using sunlight driven Ce-doped-ZnO/g-C3N4 photocatalyst: optimization, and cost-efficiency analysis	20
A study on gamma radiation shielding performance and characterization of graphitic carbon nitride	20
Graphical abstract TOC	19
Equilibrium constants of NO, PO and PN from an improved Frost-Musulin potential	19
Large non-volatile modulation of perpendicular magnetic anisotropy in Pb (Zr0.2Ti0.8) O3/SrRuO3	19
Contents continued	19

Reversible phase switching between SnSe and SnSe2 grown by molecular beam epitaxy	19
Combined computational and experimental investigations on adsorption of mercury on transition metal dichalcogenides	19
The birefringence in orthorhombic and triclinic lead-iodates and the functional basic units' contribution: A first-principles investigation	19
Effect of aqueous electrolytes on h-WO3 nanorods as an electrode material for supercapacitor application	19
Heteroleptic luminous ternary europium Complexes: Synthesis, electrochemical and photophysical investigation	19
Graphical abstract TOC	19
Graphical abstract TOC	19
Flotation of bastnaesite by mixed collectors and adsorption mechanism	19
Carbon dots from surface-capping/passivation of small carbon nanoparticles with nanoscale titanium dioxide	19
Nb-doped Na0.75Co0.20Mn0.78Nb0.02O2 cathode with excellent cyclability for Na-ion batteries	19
Nucleophilicities of the simplest saturated and unsaturated hydrocarbons	19
Editorial Board	18
Pressure-engineered enhanced exciton emission in the two-dimensional perovskite HA2PbBr4	18
B8C10: A C2v planar polycyclic structure bridged by the central strong C C bond and strengthened by the aromaticity	18
Preparation of coal tar pitch based adsorption materials: Understanding the adsorption mechanism by combining field energy theory and statistical physics models	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
Editorial Board	18
Graphical abstract TOC	18
Graphical abstract TOC	18
High-level ab initio study of disulfur monoxide: Ground state potential energy surface and band origins for six isotopic species	18
Diffusion of water nanodroplets on polycrystalline graphene: The role of defect density at grain boundaries	18
Graphical abstract TOC	18
First-principles prediction on the structural stability, electronic and mechanical properties of TixBy phases	18
Contents continued	18
Facile aqueous-phase synthesis of tb(IV) via efficient chemical oxidation	18
Effectively tuning the band gap of double perovskite Cs2Ag(BxBi1-x)Br6 (B = Sb3+, In3+) thin films	18
Conformational dependence of the UV absorption spectrum of CH	18
Contents continued	18
Kinetic exploration on H-abstraction reactions from	17
Layer structure and intermolecular vibrations of water confined within graphite nanoslits	17
Perfluorooctanoic acid monohydrate (PFOA-H2O) studied by molecular rotational resonance (MRR) spectroscopy	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
Theoretical investigation of benzothiazole-derived fluorescent probes for ONOO− detection	17
Theoretical investigation on diatomic copper catalysts coordinated with nitrogen, boron, and sulfur for electrocatalytic CO₂ reduction	17
Ab initio study on energetic, dynamical stabilities and metal–insulator transition of polymerized CNT(4,0) and CNT(8,0) carbon allotropes	17
First-principles study on the effect of alloying elements on the Ehrlich–Schwoebel barriers on Ag(1 1 1)	17
Interference effect between crystal momentum channels in high-order harmonic generation	17
Editorial Board	17
Temperature-stable thermal transport in graphene antidot lattices: Phonon scattering regulation	17
2D/2D nitrogen-defect-rich g-C3N4/oxygen-deficient TiO2 heterojunction for enhanced photocatalytic H2 evolution and tetracycline degradation	17
Simple harmonic oscillation model explaining MA torsional locking in surface passivated MAPbI3 crystal	17
Structural and luminescent characteristics of orthorhombic GdAlO3:Sm3+ nanocrystalline materials for solid state lighting	17
Lattice-model analysis of the effect of protein surface charge distribution on amorphous aggregation and condensation	17
Potential energy of a pair of identical coplanar uniformly charged circular rings	17
A re-examination of the highly floppy melamine molecule and predictability of quasi-molecule theory	17
Study on the compatibility mechanism of epoxy asphalt based on molecular dynamics simulations	17
Alteration of the thermophysical property of ethylene glycol (EG) base fluids containing hexagonal boron nitride nanosheet (hBNNS): Insight from molecular dynamics	16
Nitromethane and dimethylformamide air pollutant detection using arsenborane nanotube based on first-principles study	16
Sub-ppm level ethanol detection based on the gas sensor of g-C3N4-ZnO-Zn2SnO4 nanocomposite	16
Efficient adsorption of sodium oleate from wastewater with graphene oxide/polyethyleneimine composite hydrogel: Performance and mechanism	16
A theoretical perspective on the fluorescence mechanism of the H2S chemosensor 4-(2,4-dinitrophenoxy)-1,8-naphthylimide substituents	16
Nonionic waterborne polyurethane/polypyrrole/silver nanowires coating film with high-efficient electromagnetic interference shielding	16
Unique solvent effect of water in radical cyclization reaction	16
Paramagnetic defects and photobleaching effects of polymer PCDTBT thin films with the admixtures of fullerene PCBM, beta-carotene and fluorinated carbon nanotubes	16
Half-metallic ferromagnetism and electronic structure of vacancy-ordered A₂RuCl₆ (A = Cs, Rb, and K) double perovskites: a first-principles study with implications for photocatalysis	16
On some strange model for the impact sensitivity of nitro compounds obtained with Monte Carlo method	16
Influence of combustible gases from coal spontaneous combustion on CH4 adsorption in the goaf	16
The role of anharmonicity in single-molecule spin-crossover	16
Preparation and characterization of optimized Ce and CTAB co-doped Blue-TiO2/PbO2 stable anode for phenol degradation	16
Temperature-dependent electrochemical performance of CuS as electrode material for supercapacitor application	16
Molecular dynamics study on the interaction of tricalcium silicate/polymer composites	16
Gaseous density layering within carbon nanotubes: An analytic model	16
Collision integral of nitrogen and oxygen and application to artificially triggered lightning	16
Ultra-high first coulombic efficiency and stable cycle performance of bacterial based C/Sn/SnS nanomaterial for lithium-ion battery anodes	16
Preparation of high entropy carbide nanowires and its enhanced oxygen evolution reaction	16
Evaluation of thermodynamic consistency of kinetic parameters in cyclic enzyme-catalyzed reaction networks	16
Molecular additive-modified rGO/TiO2 photoelectrodes for efficient mesoporous perovskite solar cells	16
Deciphering the frontier: Structural, bonding, and electronic insights into of M5C6 (M = Cu, Ag, and Au) metal-carbide clusters with theoretical calculations	15
Stacking interaction and opto-electronic properties of star-shaped benzotrithiophene and its extended derivatives	15
Graphical abstract TOC	15
A comprehensive DFT insight on physical features regarding potential applicability of double perovskites K2YCuZ6 (Z = Cl, Br) for energy harvesting applications	15
Insights into solvent-polarity-regulated ESIPT behavior for HBT-fused arylimidazole HBTB fluorophore: A theoretical study	15
Editorial Board	15
A reactive molecular dynamics study on high-temperature pyrolysis mechanism of n-propylbenzene	15
Constructing an S-scheme Fe2O3/MnS heterojunction for efficient photocatalytic H2 evolution in visible light	15
Design of catalysts with controlled porosity and variable acidity for the synthesis of industrialized products	15
Non-adiabatic quantum dynamics studies for the H + LiD reaction	15
An analytical expression for temperature-dependent infrared intensities in fully coupled anharmonic molecular systems	15
Contents continued	15
Graphical abstract TOC	15
Cage-based metal-organic framework with two-fold interpenetration for Propyne/propylene adsorptive separation	15
Editorial Board	15
Graphical abstract TOC	15
Reactions in CCl4 films deposited onto a cold gold substrate induced by charge transfer vs (0–5) eV free electrons	15
Unusual anti-stokes photoluminescence from a polymer film containing thermally activated delayed fluorescent molecules	15
Controllable sensitivity mechanism in an energetic compound of [FeII(Rtrz)6] as a molecular switch	15
Formation of ultra-slender CNTs via field emission discharge of CNT films	15
Graphical abstract TOC	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
Thermodynamic investigation of biperiden hydrochloride and cyclodextrins supramolecular systems	15
Ag-loaded BiVO4 with good sensing properties for isopropanol gas	15
Master equation modelling of nonequilibrium chemistry in stellar outflows II. Accounting for detailed balance	15
Ionizing radiation induced reaction in nanoclay hydrogel	15
Graphical abstract TOC	15
Water molecules jump through non-aligned disjoint nanochannels	14