Chemical Physics Letters

Article	Citations
Contents continued	117
Graphical abstract TOC	113
Editorial Board	109
Hexagonal dendritic Cu2O: A breakthrough in photocatalytic efficiency for CR dye degradation	101
Amorphization improving the initial capacity decay of MnO2 anode material for LIBs	99
The hybrid lamella-cylinder structure self-assembled from AB-type multiblock copolymer	96
Graphical abstract TOC	94
Reduced graphene oxide/SrS nanocomposite: Band gap engineering and shift in impedance	82
Editorial Board	75
Graphical abstract TOC	74
Graphical abstract TOC	72
Effect of the spin crossover filler concentration on the performance of composite bilayer actuators	72
The effect of hydrostatic pressure on the electronic structure and elastic properties of ZGP and CGP crystals	71
A faster computational frame work for dye design and screening: A goal to achieve higher ionization energy	71
TiO2 nanofluid infused nanocoating for long-term anti-corrosion	71
First-principles calculation of influence of biaxial strain on the electronic structure and optical properties of ZnSe/InSe van der waals heterojunction	70
Vibrational wave packet dynamics of H2O+ and H2O by strong-field Fourier transform spectroscopy	66
An U.V visible absorption study of the preferential solvation of 4-nitropyridine N-oxide in alcohol-water binary mixture	65
Graphical abstract TOC	65
Contents Continued	64
Theoretical evaluation of boron carbide nanotubes as non-enzymatic glucose sensors	56
Usefulness of higher-order system-size correction for macromolecule diffusion coefficients: A molecular dynamics study	53
Graphical abstract TOC	53
Preparation of SnO2-Nb-C composite by hydrothermal and ball milling processes for high-performance lithium-ion batteries	52
Efficient novel FeOCl/C with high singlet oxygen generation for TCH degradation	52

Graphical abstract TOC	50
Contents continued	49
Optical properties and anti-counterfeiting applications of Mn2+-doped Na-β″-Al2O3 phosphors	49
Effects of intramolecular and intermolecular hydrogen bonding on the ESIPT process in 2-(2′-hydroxyphenyl)imidazo[1,2-a]pyridine derivative	48
Editorial Board	48
Effect of frequency chirp on RYDMR spectrum in AWG-RYDMR system at low magnetic field	48
Interfacial structures and dissociation reactions of protic ionic liquids on Li metal surface: A combined first-principles and ab initio molecular dynamics investigation	47
Addition of CuO to form CuO/TiO2 and CuO/ZnO heterojunctions for photocatalytic CO2 conversion to methanol	44
Analysis of the adsorption performance of Ni-CdS on four typical thermal runaway gases from lithium iron phosphate batteries	44
Surface uniformity evaluation method of modified Ag/AgCl ocean electric field electrode based on SVET	43
Mechanistic studies of the reactions of nitrogen dioxide with dimethyl ether and methyl ethyl ether	42
Contents continued	42
Free ionic rotators on crystal lattice points – Structures of ionic plastic crystals	41
Decomposition properties of two phase immersion cooling medium C6F12O: A computational study	40
A new perspective on the photochromism and polysulfide radical changes in sodalite	40
In situ synthesis and deposition of palladium nanoparticles on gas diffusion layers via gamma radiolysis for cathode electrodes in proton exchange membrane fuel cells	39
Structural, optical and enhanced antibacterial activities of ZnO and (Co, Fe) co-doped ZnO nanoparticles by sol-gel combustion method	39
First-principles investigations on the feasibility of the GQD-PEB/PUB nanocomposites as the sensitizer of DSSC	38
Solvent engineering in inkjet-printed perovskite solar cells	38
Gaseous mercury capture using iodine-modified carbon nitride derived from guanidine hydrochloride	38
Photodeposition of Fe2O3 on CdS with high dispersion for efficient decomposing tetracycline	37
Benchmarking composite methods for thermodynamic properties of nitro, nitrite, and nitrate species relevant to energetic materials	37
Probing tautomerization configurations of porphycene by non-resonant Raman images	37
Exploring the kinetics and mechanism of C2F5C(O)CF(CF3)2 reaction with hydrogen radical	37
A novel gel electrolyte with a wide electrochemical window and high stability for sodium metal batteries	36
Theoretical models for the thermodynamic properties of linear triatomic molecules	36
Multiple dispensing and photo-thermal reduction of graphene oxide solution for line patterning	35
Formation of CuO nanostructures via chemical route for biomedical applications	35
Analysis of entropy generation of a chemically reactive nanofluid by using Joule heating effect for the Blasius flow on a curved surface	35
Catalytic performance of alumina catalysts with different surface properties for the dehydrofluorination of HFC-134a (1,1,1,2-Tetrafluoroethane)	35
Molecular insights into the solvent dependence of the ESIPT and detection behavior of NH-type probes	34
Seeking n- and p-type Ohmic contacts for monolayer PtS2: A first-principles study	34
Preparation of manganese-doped tin oxide nanoparticles for catalytic reduction of organic dyes	34
Tiling a molecule: Is partially hydrogenated graphene planar infinite benzene?	34
Electronic, optical, and thermoelectric efficiency of novel Li-based ternary chalcogenides: First-principles study	34
Theoretical speculation on the chemical reaction activity site and degradation mechanism of chloramphenicol	33
Green synthesis of magnetite nanoparticles using peel extract of jengkol (Archidendron pauciflorum) for methylene blue adsorption from aqueous media	33
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
In situ NAP-XPS study of CO2 and H2O adsorption on cerium oxide thin films	32
Multi-metal substituted Fe-based Prussian blue as high-capacity cathode material for potassium ion batteries	32
Carbon dioxide storage and separation using all-boron B38 fullerene: DFT calculations	32
Increasing solubility of Mg(CF3SO3)2 and spectroscopic monitoring of the ion association and solvation phenomena in a magnesium battery electrolyte	32
Solubility and solvation thermodynamics of glycine, dl-alanine and l-threonine in pure aqueous and aqueous (NH4)2SO4 solution	32
Temperature and pressure dependence of the reaction between BrHg and O3	32
Quartz sand@PDA/Co-Mn-ZIF as efficient peroxymonosulfate activator for enhanced degradation of tetracycline hydrochloride in aqueous solutions	32
Photo-electrochemical performance of Cu2ZnSnS4 thin films prepared via successive ionic layer adsorption and reaction method	32
Pristine and vacancy defective boron nitride nanotubes absorb deep eutectic solvents	31
Synthesis of PI/ZIF-8 aerogel with hierarchical porous structure for enhanced CO2 capture performance	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
A metallic CP3 monolayer with very high absorption coefficients for visible light and as the CO2 absorbent	30

Direct local sampling method for solving the Schrödinger equation with the free complement - local Schrödinger equation theory	30
New six-dimensional ab initio potential energysurfaces and rovibrational spectra for the CO2–HF complex	30
Synergistic MoS2@MWCNT nanocomposites for high-efficiency catalysis and energy applications	29
Association of atomic clusters and free volume with the viscosity of Fe-C melts	29
Facile synthesis of carbon dots with blue-emitting for fluorescence determination of alizarin yellow R and temperature	29
Editorial Board	28
Piezocatalytic performance difference of graphitic carbon nitride (g-C3N4) derived from different precursors	28
Investigation of physical properties of Ba2NdX(X=Nb, Ta)O6 double perovskites for renewable energy applications	28
Magnetic properties and magnetocaloric effect of Gd3In compound: DFT and Monte Carlo simulations	28
A study on the antibacterial activity of silver nanoparticles derived from Corchorus aestuans leaves and their characterization	28
Optimised synthesis of stainless steel fibre-entrapped activated carbon composites using response surface methodology	27
Bulk and confined acetonitrile in mesoporous silica matrices by extrinsic probing via ESR technique: Effects of pore topology, pore size and pore surface composition	27
Contents continued	27
98/100Mo enrichment by infrared multi-photon dissociation of MoF6	27
Dopant precursor adsorption into single-dimer windows: Towards guided self-assembly of dopant arrays on Si(100)	27
Electronic structures and magnetic properties of 3d transition metal doped monolayer RhI3	27
Editorial Board	27
Contents Continued	26
Reproducibility of calculations on Li species with correlation-consistent basis sets	26
Generative grammars for branched molecular structures	26
Halogenated and chalcogenated Ti2C MXenes: High capacity electrode materials for lithium-ion batteries	26
Engineering of A-π-D-π-A system based non-fullerene acceptors to enhance the photovoltaic properties of organic solar cells; A DFT approach	25
Graphical abstract TOC	25
Fluorescent N-doped carbon quantum dots: A selective detection of Fe3+ and understanding its mechanism	25
Contents continued	25
Predicting the HOMO-LUMO gap of benzenoid polycyclic hydrocarbons via interpretable machine learning	25
Theoretical analysis of the uptake of CO, CO2, and NO2 on pristine and BN-doped carbon nanocones	25
Neural network approach for predicting infrared spectra from 3D molecular structure	25
Theoretical study on structural stability and electronic properties of CH3NH3PbI3/ZnO heterojunction	25
Preparation of La-Zn/HZSM-5 zeolite and its application in photocatalytic degradation of phenol	25
Hybrid approach for simulating graded PeDA-DJ perovskite solar cells: SCAPS-1D and machine learning	25
Systematic investigation of the impact of crystal surface structure on the electrochemical CO2 reduction performance of Cu Ag alloys	25
Theoretical exploration of external pressure impact on superconducting transition temperatures	24
Molecular dynamics study on thermal decomposition characteristics of synthetic ester oil	24
Utilizing waste Zn-Mn batteries in combination with waste SCR catalyst to construct a magnetically recoverable and highly photocatalytic materials	24
Structural and electronic insights into Au2C20− cluster: A superhalogen with dual aromaticity	24
Reorientational water diffusion on Mg(0001) from first-principles: Comparison to H2O/Pd(111)	24
Evaluation of rhamnolipid and Triton X-100 surfactants on the extraction of Cd by molecular mechanics simulation	24
Theoretical study the mechanism of ESIPT process for pyridine-hydrazone-substituted naphthalimide receptor 4a-E	24
Design of nanoneedles-studded nanosheets on cactus-like Mo-WO3 nanoarchitecture for boosted NO2 sensing performance	23
Insights on asymmetric BTB-based molecular junctions: Effect of electrode coupling	23
Diffusivity of individual adsorbed water molecules at an Fe2O3 − Hematite/Water interface under external electric-field conditions	23
On the subtle competition between groove binding and intercalation of small drugs with deoxyribonucleic acid (DNA): The case of chloroquine	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
Electrospun 2-Nitroaniline (2NA) – Poly (methylmethacrylate) (PMMA) nanofibers for power limiting and Q-switching applications	23
Graphical abstract TOC	22
Effects of oxygen and water on initial Sr segregation in La0.6Sr0.4Co0.2Fe0.8O3-δ cathodes: A first principle study	22
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	22
Poly-dodecahedrane: A new allotrope of carbon	22
Graphical abstract TOC	22
Graphical abstract TOC	22
Editorial Board	22
Modeling and multiphysics analysis for electrochemical CO2 reduction in solid-electrolyte reactors	22
Halogenation effects on the bridgehead position of the adamantane molecule	22
Understanding gas absorption in multivalent ionic liquids via solute-solvent interaction analyses	22
Photodegradation of POPs-containing wastewater using sunlight driven Ce-doped-ZnO/g-C3N4 photocatalyst: optimization, and cost-efficiency analysis	22
Quantum computing of Hückel molecular orbitals of linear polyenes	22
Pressure influenced electronic phase transition, mechanical, optoelectronic, and transport characteristics of double perovskite Rb2AgSbCl6: A first-principles investigation	22
Benzene[g]furan[2,3-B]quinoxaline-based red fluorescent material for non-doped organic light-emitting devices with low efficiency roll-off	21
Vibrational transitions of	21
Identification of possible binding modes of SARS-CoV-2 spike N-terminal domain for ganglioside GM1	21
Multi behaviors of Dy3+ for improving the luminescence properties of Pr3+-activated Sr3Al2O6 orange-reddish phosphors	21
Kinetics of the formation of core–shell structures under transient external conditions	21
Efficient visible-light-driven photocatalytic performance for nitrogen oxide abatement application in the air by a typical metal/semiconductor heterojunction	21
Investigating surface recombination velocity and bulk carrier lifetime in lithium tantalate using micro-photoconductance decay techniques	20
A theoretical study of a light-powered artificial molecular motor in dichloromethane solution under equilibrium conditions	20
Investigating the photocatalytic properties of polyethersulfone/silver-doped zinc oxide nanoparticles/membranes	20
Virtual mining of polymer monomers for photodetectors application and regression-aided reorganization energy prediction	20
Phonon anharmonicity and the pressure dependence of phonon lifetime for solid nitromethane by ab initio calculations	20
Type-II g-GeC/BSe van der Waals heterostructure: A promising photocatalyst for water splitting	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
Trap-independent mechanoluminescence in ZnB2O4:Mn2+/PDMS composite elastomer with self-recovery activity	20
Automated machine learning guides discovery of ABO3-type oxides for effective water splitting photocatalysis	20
Controlled preparation of ordered dendritic nanoclusters at Au fractal biointerfaces	20
Electronic structure of ultrathin single-walled platinum nanotubes	20
Complexes of NgHNg+ (Ng = He, Ne, Ar) with He: Theoretical insights into structure, stability, and bonding character	20
A study on gamma radiation shielding performance and characterization of graphitic carbon nitride	20
Role of indium in tuning the band structure of Sr1-In TiO3 for enhanced photocatalytic water splitting: A GGA + U study	20
Mo doping of BiOBr nanoflowers for the degradation of tetracycline by heterogeneous activation of persulfate under visible light	19
Monitoring the cocrystallization process of gallic acid and succinimide by terahertz spectroscopy	19

Enhancement in hydrogen storage capabilities of Cr, Mo, and W-embedded graphitic carbon nitride nanosheets: A DFT investigation	19
Co-sensitising cadmium selenide and cadmium telluride quantum dots on titanium dioxide nanorods via the SILAR method	19
Super-exchange interaction induced by neighboring bimetallic hybridization in bismuthene for hydrogen evolution reaction	19
The experimental and theoretical investigation of Sm/Mg co-doped hydroxyapatites	19
The preparation of flexible graphene sponges embedded Sn nanospheres through Sn-C bonding and their improved electrochemical performances	19
Facile synthesis of NiS1.03@Ni7S6/carbon composites with the assistance of biomass resource for supercapacitors with superior electrochemical performance	18
Contents continued	18
Graphical abstract TOC	18
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	18
Global warming potentials of two C9-perfluoroalkenes	18
Enhanced NIR emission from Nd3+ ions in plasmonic & dichroic Cu nanocomposite glass	18
Quantized conductance and superconductivity of twisted graphene and other 2D crystals explained with the Eyring’s rate process theory and free volume concept	18
Graphical abstract TOC	18
Comparison and optimization of biomass-derived hard carbon as anode materials for sodium-ion batteries	18
Paramagnetic defects and photobleaching effects of polymer PCDTBT thin films with the admixtures of fullerene PCBM, beta-carotene and fluorinated carbon nanotubes	18
A new insight into the influence of atomic motion on the mechanical properties of polyethylene chains	18
Contents Continued	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
Large non-volatile modulation of perpendicular magnetic anisotropy in Pb (Zr0.2Ti0.8) O3/SrRuO3	18
Lithium-mediated nitrogen reduction on two-dimensional MN4-contained periodical macrocyclic structures: A DFT study	18
Structures formed by tetrabromobiphenyl molecules with adapted orientations on the Au(111) surface	18
Alteration of the thermophysical property of ethylene glycol (EG) base fluids containing hexagonal boron nitride nanosheet (hBNNS): Insight from molecular dynamics	17
Unique solvent effect of water in radical cyclization reaction	17
Conformational dependence of the UV absorption spectrum of CH	17
Effect of oxygen on the properties of CdSe thin films prepared by RF-sputtering	17
Contents continued	17
Graphical abstract TOC	17
Graphical abstract TOC	17
Variation of sputtered WO2.72 film thickness in Ag (NPs)/WO2.72/Au (NPs) system for optimizing sensing behaviors to NH3	17
Temperature-dependent electrochemical performance of CuS as electrode material for supercapacitor application	17
QM/MM and molecular dynamics simulation of the structure and dissociation of CuF in acetonitrile solvent	17
Ultra-high first coulombic efficiency and stable cycle performance of bacterial based C/Sn/SnS nanomaterial for lithium-ion battery anodes	17
A theoretical perspective on the fluorescence mechanism of the H2S chemosensor 4-(2,4-dinitrophenoxy)-1,8-naphthylimide substituents	17
Nucleophilicities of the simplest saturated and unsaturated hydrocarbons	17
Influence of combustible gases from coal spontaneous combustion on CH4 adsorption in the goaf	16
Carbon dots from surface-capping/passivation of small carbon nanoparticles with nanoscale titanium dioxide	16
Editorial Board	16
Contents continued	16
Effect of bonding state of single atom iron on semi-coke on reduction of NO: A DFT study	16
Effect of aqueous electrolytes on h-WO3 nanorods as an electrode material for supercapacitor application	16
Facile aqueous-phase synthesis of tb(IV) via efficient chemical oxidation	16
Potential energy of a pair of identical coplanar uniformly charged circular rings	16
Lattice-model analysis of the effect of protein surface charge distribution on amorphous aggregation and condensation	16
Interference effect between crystal momentum channels in high-order harmonic generation	16
Pressure-engineered enhanced exciton emission in the two-dimensional perovskite HA2PbBr4	16
Graphical abstract TOC	16
Editorial Board	16
Mixed 5f atomic configurations in two polymorphic forms of uranium pentafluoride	16
The non-linear third order susceptibility of Cu (M = Zn, Ni, Co)SnS coated on perovskite thin films	16
Nitromethane and dimethylformamide air pollutant detection using arsenborane nanotube based on first-principles study	16
High-level ab initio study of disulfur monoxide: Ground state potential energy surface and band origins for six isotopic species	16
The birefringence in orthorhombic and triclinic lead-iodates and the functional basic units' contribution: A first-principles investigation	16
Contents continued	16
The role of anharmonicity in single-molecule spin-crossover	16
Molecular additive-modified rGO/TiO2 photoelectrodes for efficient mesoporous perovskite solar cells	16
Collision integral of nitrogen and oxygen and application to artificially triggered lightning	16
2D/2D nitrogen-defect-rich g-C3N4/oxygen-deficient TiO2 heterojunction for enhanced photocatalytic H2 evolution and tetracycline degradation	16
Novel high-efficiency visible-light-driven p-n heterojunction β-Bi2O3/Ag2WO4 photocatalysts	16
A novel sulfide-modified nanoscale zero valent iron supported on porous anion exchange resin composite for Cr(VI) effective removal from waste	16
A re-examination of the highly floppy melamine molecule and predictability of quasi-molecule theory	15
Preparation of high entropy carbide nanowires and its enhanced oxygen evolution reaction	15
B8C10: A C2v planar polycyclic structure bridged by the central strong C C bond and strengthened by the aromaticity	15
Thermodynamic investigation of biperiden hydrochloride and cyclodextrins supramolecular systems	15
First-principles prediction on the structural stability, electronic and mechanical properties of TixBy phases	15
Nonionic waterborne polyurethane/polypyrrole/silver nanowires coating film with high-efficient electromagnetic interference shielding	15
Layer structure and intermolecular vibrations of water confined within graphite nanoslits	15
Preparation of coal tar pitch based adsorption materials: Understanding the adsorption mechanism by combining field energy theory and statistical physics models	15
Temperature dependence of positron annihilation lifetime in near-surface and bulk of room-temperature ionic liquid observed by a slow positron beam	15
Gaseous density layering within carbon nanotubes: An analytic model	15
Theoretical investigation on diatomic copper catalysts coordinated with nitrogen, boron, and sulfur for electrocatalytic CO₂ reduction	15
Structural and luminescent characteristics of orthorhombic GdAlO3:Sm3+ nanocrystalline materials for solid state lighting	15
Heteroleptic luminous ternary europium Complexes: Synthesis, electrochemical and photophysical investigation	15
Combined computational and experimental investigations on adsorption of mercury on transition metal dichalcogenides	15
Preparation and characterization of optimized Ce and CTAB co-doped Blue-TiO2/PbO2 stable anode for phenol degradation	15
Evaluation of thermodynamic consistency of kinetic parameters in cyclic enzyme-catalyzed reaction networks	15
Study on the compatibility mechanism of epoxy asphalt based on molecular dynamics simulations	15
A comprehensive DFT insight on physical features regarding potential applicability of double perovskites K2YCuZ6 (Z = Cl, Br) for energy harvesting applications	15
The electronic structure and optical properties of BaBiBO4, a promising compound with high birefringence	14
Crossover description of transport properties for some hydrocarbons in the supercritical region	14
Master equation modelling of nonequilibrium chemistry in stellar outflows II. Accounting for detailed balance	14
Instability of ferrofluid interfacial surface in simultaneously acting magnetic and electric fields	14
Ionizing radiation induced reaction in nanoclay hydrogel	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
Editorial Board	14
Graphical abstract TOC	14
Ehrenfest dynamics with quantum mechanical nuclei	14
Predicting molecular crystals of polynitrogen (N6) structures with cage-like geometries using ab initio evolutionary algorithm	14
Graphical abstract TOC	14
Simple harmonic oscillation model explaining MA torsional locking in surface passivated MAPbI3 crystal	14
Theoretical study on the vibrational structures in the conductance spectra of a weakly coupled polycyclic aromatic hydrocarbon molecule	14
Contents continued	14
Theoretical studies of the N-heterocyclic carbene ligand protected Ag29 clusters	14
The nonsequential double ionization of Ar atoms with different initial angular momenta irradiated by a circularly polarized laser pulse	14
Graphical abstract TOC	14