Chemical Physics Letters

Article	Citations
Contents continued	139
Graphical abstract TOC	127
Editorial Board	116
Graphical abstract TOC	110
Reduced graphene oxide/SrS nanocomposite: Band gap engineering and shift in impedance	105
Editorial Board	80
Graphical abstract TOC	73
Vibrational wave packet dynamics of H2O+ and H2O by strong-field Fourier transform spectroscopy	72
An U.V visible absorption study of the preferential solvation of 4-nitropyridine N-oxide in alcohol-water binary mixture	70
Contents Continued	62
Graphical abstract TOC	61
Efficient novel FeOCl/C with high singlet oxygen generation for TCH degradation	60
Editorial Board	60
Surface uniformity evaluation method of modified Ag/AgCl ocean electric field electrode based on SVET	57
In situ synthesis and deposition of palladium nanoparticles on gas diffusion layers via gamma radiolysis for cathode electrodes in proton exchange membrane fuel cells	55
Quartz sand@PDA/Co-Mn-ZIF as efficient peroxymonosulfate activator for enhanced degradation of tetracycline hydrochloride in aqueous solutions	54
Facile synthesis of carbon dots with blue-emitting for fluorescence determination of alizarin yellow R and temperature	53
Usefulness of higher-order system-size correction for macromolecule diffusion coefficients: A molecular dynamics study	52
A faster computational frame work for dye design and screening: A goal to achieve higher ionization energy	51
The effect of hydrostatic pressure on the electronic structure and elastic properties of ZGP and CGP crystals	50
Benchmarking composite methods for thermodynamic properties of nitro, nitrite, and nitrate species relevant to energetic materials	47
Probing tautomerization configurations of porphycene by non-resonant Raman images	46
Contents continued	45
Multiple dispensing and photo-thermal reduction of graphene oxide solution for line patterning	45
Temperature and pressure dependence of the reaction between BrHg and O3	44

Exploring the kinetics and mechanism of C2F5C(O)CF(CF3)2 reaction with hydrogen radical	44
Pristine and vacancy defective boron nitride nanotubes absorb deep eutectic solvents	44
Direct local sampling method for solving the Schrödinger equation with the free complement - local Schrödinger equation theory	43
New six-dimensional ab initio potential energysurfaces and rovibrational spectra for the CO2–HF complex	43
Photo-electrochemical performance of Cu2ZnSnS4 thin films prepared via successive ionic layer adsorption and reaction method	42
Catalytic performance of alumina catalysts with different surface properties for the dehydrofluorination of HFC-134a (1,1,1,2-Tetrafluoroethane)	42
Tiling a molecule: Is partially hydrogenated graphene planar infinite benzene?	42
Electronic, optical, and thermoelectric efficiency of novel Li-based ternary chalcogenides: First-principles study	42
Green synthesis of magnetite nanoparticles using peel extract of jengkol (Archidendron pauciflorum) for methylene blue adsorption from aqueous media	42
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	42
TiO2 nanofluid infused nanocoating for long-term anti-corrosion	41
Analysis of entropy generation of a chemically reactive nanofluid by using Joule heating effect for the Blasius flow on a curved surface	41
Interfacial structures and dissociation reactions of protic ionic liquids on Li metal surface: A combined first-principles and ab initio molecular dynamics investigation	41
Formation of CuO nanostructures via chemical route for biomedical applications	41
Hexagonal dendritic Cu2O: A breakthrough in photocatalytic efficiency for CR dye degradation	40
Kinetically controlled polymorphism and amorphization of 1-methylpiperidine under high hydrostatic pressure	40
Increasing solubility of Mg(CF3SO3)2 and spectroscopic monitoring of the ion association and solvation phenomena in a magnesium battery electrolyte	38
Graphical abstract TOC	38
Synthesis of PI/ZIF-8 aerogel with hierarchical porous structure for enhanced CO2 capture performance	38
Multifunctional properties of novel Ba2XSbO6 (X = Er, Sm) double perovskites via first-principles calculations	38
Investigation on hydrogen storage performance of Li-decorated g‑C10N9 monolayer	37
Contents continued	37
A novel gel electrolyte with a wide electrochemical window and high stability for sodium metal batteries	37
Piezocatalytic performance difference of graphitic carbon nitride (g-C3N4) derived from different precursors	37
Magnetic properties and magnetocaloric effect of Gd3In compound: DFT and Monte Carlo simulations	36
Effect of frequency chirp on RYDMR spectrum in AWG-RYDMR system at low magnetic field	36
A study on the antibacterial activity of silver nanoparticles derived from Corchorus aestuans leaves and their characterization	36
The hybrid lamella-cylinder structure self-assembled from AB-type multiblock copolymer	35
Free ionic rotators on crystal lattice points – Structures of ionic plastic crystals	34
Theoretical models for the thermodynamic properties of linear triatomic molecules	34
Optical properties and anti-counterfeiting applications of Mn2+-doped Na-β″-Al2O3 phosphors	34
Seeking n- and p-type Ohmic contacts for monolayer PtS2: A first-principles study	34
A metallic CP3 monolayer with very high absorption coefficients for visible light and as the CO2 absorbent	33
Peroxymonosulfate activation over Co3O4 with different morphology for ofloxacin degradation:Synthesis, mechanism and performance	33
Analysis of the adsorption performance of Ni-CdS on four typical thermal runaway gases from lithium iron phosphate batteries	32
Association of atomic clusters and free volume with the viscosity of Fe-C melts	32
Molecular insights into the solvent dependence of the ESIPT and detection behavior of NH-type probes	32
Addition of CuO to form CuO/TiO2 and CuO/ZnO heterojunctions for photocatalytic CO2 conversion to methanol	32
Investigation of physical properties of Ba2NdX(X=Nb, Ta)O6 double perovskites for renewable energy applications	31
Multi-metal substituted Fe-based Prussian blue as high-capacity cathode material for potassium ion batteries	31
Synergistic MoS2@MWCNT nanocomposites for high-efficiency catalysis and energy applications	30
Effects of intramolecular and intermolecular hydrogen bonding on the ESIPT process in 2-(2′-hydroxyphenyl)imidazo[1,2-a]pyridine derivative	30
Preparation of manganese-doped tin oxide nanoparticles for catalytic reduction of organic dyes	30
First-principles calculation of influence of biaxial strain on the electronic structure and optical properties of ZnSe/InSe van der waals heterojunction	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	29
Editorial Board	29
Theoretical evaluation of boron carbide nanotubes as non-enzymatic glucose sensors	29
Electronic structures and magnetic properties of 3d transition metal doped monolayer RhI3	29
Theoretical speculation on the chemical reaction activity site and degradation mechanism of chloramphenicol	29
A new perspective on the photochromism and polysulfide radical changes in sodalite	29

Solvent engineering in inkjet-printed perovskite solar cells	29
Reproducibility of calculations on Li species with correlation-consistent basis sets	28
Contents continued	28
Optimised synthesis of stainless steel fibre-entrapped activated carbon composites using response surface methodology	28
Bulk and confined acetonitrile in mesoporous silica matrices by extrinsic probing via ESR technique: Effects of pore topology, pore size and pore surface composition	28
Generative grammars for branched molecular structures	28
Editorial Board	28
Vibrational transitions of	27
Modulation of ellipticity in HCN molecular high-order harmonic generation through laser polarization angles	27
Graphical abstract TOC	27
Contents continued	27
Systematic investigation of the impact of crystal surface structure on the electrochemical CO2 reduction performance of Cu Ag alloys	27
Investigating the photocatalytic properties of polyethersulfone/silver-doped zinc oxide nanoparticles/membranes	27
Evaluation of rhamnolipid and Triton X-100 surfactants on the extraction of Cd by molecular mechanics simulation	27
Complexes of NgHNg+ (Ng = He, Ne, Ar) with He: Theoretical insights into structure, stability, and bonding character	26
Multi behaviors of Dy3+ for improving the luminescence properties of Pr3+-activated Sr3Al2O6 orange-reddish phosphors	26
Graphical abstract TOC	26
Monitoring the cocrystallization process of gallic acid and succinimide by terahertz spectroscopy	26
Graphical abstract TOC	26
Photodegradation of POPs-containing wastewater using sunlight driven Ce-doped-ZnO/g-C3N4 photocatalyst: optimization, and cost-efficiency analysis	26
CaMgFe-layered double hydroxide with optimal iron loading for high-efficiency cadmium removal: Mechanisms, multifunctionality, and regenerability	26
Graphical abstract TOC	26
Editorial Board	26
Modeling and multiphysics analysis for electrochemical CO2 reduction in solid-electrolyte reactors	25
Poly-dodecahedrane: A new allotrope of carbon	25
Theoretical study the mechanism of ESIPT process for pyridine-hydrazone-substituted naphthalimide receptor 4a-E	25
A theoretical study of a light-powered artificial molecular motor in dichloromethane solution under equilibrium conditions	25
Role of indium in tuning the band structure of Sr1-In TiO3 for enhanced photocatalytic water splitting: A GGA + U study	25
Investigating surface recombination velocity and bulk carrier lifetime in lithium tantalate using micro-photoconductance decay techniques	24
Kinetics of the formation of core–shell structures under transient external conditions	24
Controlled preparation of ordered dendritic nanoclusters at Au fractal biointerfaces	24
Phonon anharmonicity and the pressure dependence of phonon lifetime for solid nitromethane by ab initio calculations	24
A neural network potential energy surface of the Na2K system and quantum dynamics studies for the Na + NaK → Na2 + K reaction	23
Efficient visible-light-driven photocatalytic performance for nitrogen oxide abatement application in the air by a typical metal/semiconductor heterojunction	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	23
Mo doping of BiOBr nanoflowers for the degradation of tetracycline by heterogeneous activation of persulfate under visible light	23
Spray drying and carbon coating coupling process to enhance sodium storage kinetics of Na3V2(PO4)3/C	23
Super-exchange interaction induced by neighboring bimetallic hybridization in bismuthene for hydrogen evolution reaction	23
Co-sensitising cadmium selenide and cadmium telluride quantum dots on titanium dioxide nanorods via the SILAR method	23
Lithium-mediated nitrogen reduction on two-dimensional MN4-contained periodical macrocyclic structures: A DFT study	22
Virtual mining of polymer monomers for photodetectors application and regression-aided reorganization energy prediction	22
Preparation of La-Zn/HZSM-5 zeolite and its application in photocatalytic degradation of phenol	22
Identification of possible binding modes of SARS-CoV-2 spike N-terminal domain for ganglioside GM1	22
The preparation of flexible graphene sponges embedded Sn nanospheres through Sn-C bonding and their improved electrochemical performances	22
Densification processes of crystalline purine: Negative linear compressibility and pressure-induced phase transition	22
Hybrid approach for simulating graded PeDA-DJ perovskite solar cells: SCAPS-1D and machine learning	22
Halogenation effects on the bridgehead position of the adamantane molecule	22
Quantum computing of Hückel molecular orbitals of linear polyenes	21
Pressure influenced electronic phase transition, mechanical, optoelectronic, and transport characteristics of double perovskite Rb2AgSbCl6: A first-principles investigation	21
Comparison and optimization of biomass-derived hard carbon as anode materials for sodium-ion batteries	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
The experimental and theoretical investigation of Sm/Mg co-doped hydroxyapatites	21
Predicting the HOMO-LUMO gap of benzenoid polycyclic hydrocarbons via interpretable machine learning	21
On the subtle competition between groove binding and intercalation of small drugs with deoxyribonucleic acid (DNA): The case of chloroquine	21
Neural network approach for predicting infrared spectra from 3D molecular structure	21
Effects of oxygen and water on initial Sr segregation in La0.6Sr0.4Co0.2Fe0.8O3-δ cathodes: A first principle study	21
Automated machine learning guides discovery of ABO3-type oxides for effective water splitting photocatalysis	21
Theoretical exploration of external pressure impact on superconducting transition temperatures	21
Type-II g-GeC/BSe van der Waals heterostructure: A promising photocatalyst for water splitting	20
Halogenated and chalcogenated Ti2C MXenes: High capacity electrode materials for lithium-ion batteries	20
A new insight into the influence of atomic motion on the mechanical properties of polyethylene chains	20
Contents continued	20
Molecular dynamics study on thermal decomposition characteristics of synthetic ester oil	20
Electronic structure of ultrathin single-walled platinum nanotubes	20
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	20
Structures formed by tetrabromobiphenyl molecules with adapted orientations on the Au(111) surface	20
Facile synthesis of NiS1.03@Ni7S6/carbon composites with the assistance of biomass resource for supercapacitors with superior electrochemical performance	20
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	20
Reorientational water diffusion on Mg(0001) from first-principles: Comparison to H2O/Pd(111)	20
Theoretical study on structural stability and electronic properties of CH3NH3PbI3/ZnO heterojunction	20
Calcium zirconium oxide-graphene oxide interfaced electrochemical sensor for the detection of tyrosine	20
Fluorescent N-doped carbon quantum dots: A selective detection of Fe3+ and understanding its mechanism	20
Global warming potentials of two C9-perfluoroalkenes	20
Enhanced NIR emission from Nd3+ ions in plasmonic & dichroic Cu nanocomposite glass	20
Structural and electronic insights into Au2C20− cluster: A superhalogen with dual aromaticity	20
A study on gamma radiation shielding performance and characterization of graphitic carbon nitride	20
Graphical abstract TOC	19
Nucleophilicities of the simplest saturated and unsaturated hydrocarbons	19
Effectively tuning the band gap of double perovskite Cs2Ag(BxBi1-x)Br6 (B = Sb3+, In3+) thin films	19

Preparation of coal tar pitch based adsorption materials: Understanding the adsorption mechanism by combining field energy theory and statistical physics models	19
Contents continued	19
Large non-volatile modulation of perpendicular magnetic anisotropy in Pb (Zr0.2Ti0.8) O3/SrRuO3	19
Unique solvent effect of water in radical cyclization reaction	19
Graphical abstract TOC	19
Graphical abstract TOC	19
Diffusion of water nanodroplets on polycrystalline graphene: The role of defect density at grain boundaries	19
Investigation of hole transfer efficiency in MAPbI3 perovskite solar cells with various copper-based hole transport materials using near-field heterodyne transient grating spectroscopy	19
Contents continued	18
Facile aqueous-phase synthesis of tb(IV) via efficient chemical oxidation	18
2D/2D nitrogen-defect-rich g-C3N4/oxygen-deficient TiO2 heterojunction for enhanced photocatalytic H2 evolution and tetracycline degradation	18
Temperature-stable thermal transport in graphene antidot lattices: Phonon scattering regulation	18
B8C10: A C2v planar polycyclic structure bridged by the central strong C C bond and strengthened by the aromaticity	18
Conformational dependence of the UV absorption spectrum of CH	18
Graphical abstract TOC	18
Editorial Board	18
Layer structure and intermolecular vibrations of water confined within graphite nanoslits	18
Ab initio study on energetic, dynamical stabilities and metal–insulator transition of polymerized CNT(4,0) and CNT(8,0) carbon allotropes	18
Pressure-engineered enhanced exciton emission in the two-dimensional perovskite HA2PbBr4	18
Editorial Board	18
Contents continued	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
Kinetic exploration on H-abstraction reactions from	18
Study on the compatibility mechanism of epoxy asphalt based on molecular dynamics simulations	18
First-principles prediction on the structural stability, electronic and mechanical properties of TixBy phases	18
Graphical abstract TOC	18
TiO2/Zn0.5Cd0.5S heterojunction for efficient photocatalytic degradation of methylene blue and its photocatalytic mechanism	17
Lattice-model analysis of the effect of protein surface charge distribution on amorphous aggregation and condensation	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
Molecular additive-modified rGO/TiO2 photoelectrodes for efficient mesoporous perovskite solar cells	17
Alteration of the thermophysical property of ethylene glycol (EG) base fluids containing hexagonal boron nitride nanosheet (hBNNS): Insight from molecular dynamics	17
Potential energy of a pair of identical coplanar uniformly charged circular rings	17
Editorial Board	17
Theoretical investigation on diatomic copper catalysts coordinated with nitrogen, boron, and sulfur for electrocatalytic CO₂ reduction	17
Nb-doped Na0.75Co0.20Mn0.78Nb0.02O2 cathode with excellent cyclability for Na-ion batteries	17
Theoretical investigation of benzothiazole-derived fluorescent probes for ONOO− detection	17
Perfluorooctanoic acid monohydrate (PFOA-H2O) studied by molecular rotational resonance (MRR) spectroscopy	17
Effect of oxygen on the properties of CdSe thin films prepared by RF-sputtering	17
A re-examination of the highly floppy melamine molecule and predictability of quasi-molecule theory	17
Simple harmonic oscillation model explaining MA torsional locking in surface passivated MAPbI3 crystal	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
Structural and luminescent characteristics of orthorhombic GdAlO3:Sm3+ nanocrystalline materials for solid state lighting	17
Paramagnetic defects and photobleaching effects of polymer PCDTBT thin films with the admixtures of fullerene PCBM, beta-carotene and fluorinated carbon nanotubes	17
Sub-ppm level ethanol detection based on the gas sensor of g-C3N4-ZnO-Zn2SnO4 nanocomposite	16
Nitromethane and dimethylformamide air pollutant detection using arsenborane nanotube based on first-principles study	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
Combined computational and experimental investigations on adsorption of mercury on transition metal dichalcogenides	16
Gaseous density layering within carbon nanotubes: An analytic model	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
Effect of aqueous electrolytes on h-WO3 nanorods as an electrode material for supercapacitor application	16
Equilibrium constants of NO, PO and PN from an improved Frost-Musulin potential	16
Efficient adsorption of sodium oleate from wastewater with graphene oxide/polyethyleneimine composite hydrogel: Performance and mechanism	16
The birefringence in orthorhombic and triclinic lead-iodates and the functional basic units' contribution: A first-principles investigation	16
Ag-loaded BiVO4 with good sensing properties for isopropanol gas	16
On some strange model for the impact sensitivity of nitro compounds obtained with Monte Carlo method	16
Molecular dynamics study on the interaction of tricalcium silicate/polymer composites	16
A comprehensive DFT insight on physical features regarding potential applicability of double perovskites K2YCuZ6 (Z = Cl, Br) for energy harvesting applications	15
Carbon dots from surface-capping/passivation of small carbon nanoparticles with nanoscale titanium dioxide	15
Preparation and characterization of optimized Ce and CTAB co-doped Blue-TiO2/PbO2 stable anode for phenol degradation	15
Graphical abstract TOC	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
Graphical abstract TOC	15
Preparation of high entropy carbide nanowires and its enhanced oxygen evolution reaction	15
Flotation of bastnaesite by mixed collectors and adsorption mechanism	15
Nonionic waterborne polyurethane/polypyrrole/silver nanowires coating film with high-efficient electromagnetic interference shielding	15
Evaluation of thermodynamic consistency of kinetic parameters in cyclic enzyme-catalyzed reaction networks	15
Heteroleptic luminous ternary europium Complexes: Synthesis, electrochemical and photophysical investigation	15
Graphical abstract TOC	15
Master equation modelling of nonequilibrium chemistry in stellar outflows II. Accounting for detailed balance	15
The role of anharmonicity in single-molecule spin-crossover	15
Influence of combustible gases from coal spontaneous combustion on CH4 adsorption in the goaf	15
Temperature-dependent electrochemical performance of CuS as electrode material for supercapacitor application	15
Thermodynamic investigation of biperiden hydrochloride and cyclodextrins supramolecular systems	15
Insights into solvent-polarity-regulated ESIPT behavior for HBT-fused arylimidazole HBTB fluorophore: A theoretical study	15
Contents continued	15
Editorial Board	15
Editorial Board	15
A theoretical perspective on the fluorescence mechanism of the H2S chemosensor 4-(2,4-dinitrophenoxy)-1,8-naphthylimide substituents	15
Facile synthesis of MOFs derived TiO2/ZnO porous composite materials for enhanced ammonia sensing properties at room temperature	14
Tin selenide/carbon black nanocomposite-based high efficiency counter electrode for dye-sensitized solar cells (DSSCs)	14
Contents continued	14
Circularly polarized deep-blue polymer light emitting diodes induced by a chiral small molecule dopant	14
Nanostructured gold-coated AFM tips generated by potentiostatic electrodeposition for tip-enhanced Raman spectroscopy	14
The electronic structure and optical properties of BaBiBO4, a promising compound with high birefringence	14
Water molecules jump through non-aligned disjoint nanochannels	14
Molecular dynamics study on the intramolecular chain-folding pathway at early stage of constrained polymer crystallization	14
Effects of geometrical arrangement on Photoinduced charge transfer in one-photon and two-photon absorption of donor-π-acceptor conjugates	14
O-doping effects on the adsorption and detection of acetaldehyde and ethylene oxide on phosphorene monolayer: A DFT investigation	14
Enhanced photocatalytic activity of triply periodic minimal surface lattices	14
Instability of ferrofluid interfacial surface in simultaneously acting magnetic and electric fields	14
Ge doping: A pathway to enhanced energy harvesting and storage performance in Fe₂O₃/PANI nanocomposites	14