Chemical Physics Letters

Article	Citations
Graphical abstract TOC	105
Vibrational wave packet dynamics of H2O+ and H2O by strong-field Fourier transform spectroscopy	99
Contents continued	98
Solubility and solvation thermodynamics of glycine, dl-alanine and l-threonine in pure aqueous and aqueous (NH4)2SO4 solution	91
Graphical abstract TOC	89
Graphical abstract TOC	88
Contents Continued	81
Carbon dioxide storage and separation using all-boron B38 fullerene: DFT calculations	79
Contents continued	78
Editorial Board	74
Graphical abstract TOC	72
Association of atomic clusters and free volume with the viscosity of Fe-C melts	71
Theoretical models for the thermodynamic properties of linear triatomic molecules	71
Decomposition properties of two phase immersion cooling medium C6F12O: A computational study	68
TiO2 nanofluid infused nanocoating for long-term anti-corrosion	68
Graphical abstract TOC	66
The hybrid lamella-cylinder structure self-assembled from AB-type multiblock copolymer	66
Efficient novel FeOCl/C with high singlet oxygen generation for TCH degradation	64
A new perspective on the photochromism and polysulfide radical changes in sodalite	64
Multiple dispensing and photo-thermal reduction of graphene oxide solution for line patterning	63
Direct local sampling method for solving the Schrödinger equation with the free complement - local Schrödinger equation theory	62
Photo-electrochemical performance of Cu2ZnSnS4 thin films prepared via successive ionic layer adsorption and reaction method	62
Usefulness of higher-order system-size correction for macromolecule diffusion coefficients: A molecular dynamics study	61
Understanding chemical coupling in cyclic versus compact water clusters with the Ehrenfest Force	60
Interfacial structures and dissociation reactions of protic ionic liquids on Li metal surface: A combined first-principles and ab initio molecular dynamics investigation	59

SO2 capture by tricyanomethanide ionic liquids: Unraveling anion-gas interactions by resonance Raman spectroscopy	54
Preparation of SnO2-Nb-C composite by hydrothermal and ball milling processes for high-performance lithium-ion batteries	51
Reduced graphene oxide/SrS nanocomposite: Band gap engineering and shift in impedance	51
Probing tautomerization configurations of porphycene by non-resonant Raman images	50
Effect of frequency chirp on RYDMR spectrum in AWG-RYDMR system at low magnetic field	50
First-principles investigations on the feasibility of the GQD-PEB/PUB nanocomposites as the sensitizer of DSSC	50
Editorial Board	49
Graphical abstract TOC	49
Graphical abstract TOC	49
Analysis of the adsorption performance of Ni-CdS on four typical thermal runaway gases from lithium iron phosphate batteries	48
First-principles calculation of influence of biaxial strain on the electronic structure and optical properties of ZnSe/InSe van der waals heterojunction	48
Free ionic rotators on crystal lattice points – Structures of ionic plastic crystals	46
Addition of CuO to form CuO/TiO2 and CuO/ZnO heterojunctions for photocatalytic CO2 conversion to methanol	45
Green synthesis of magnetite nanoparticles using peel extract of jengkol (Archidendron pauciflorum) for methylene blue adsorption from aqueous media	45
Benchmarking composite methods for thermodynamic properties of nitro, nitrite, and nitrate species relevant to energetic materials	45
In situ NAP-XPS study of CO2 and H2O adsorption on cerium oxide thin films	43
Effect of the spin crossover filler concentration on the performance of composite bilayer actuators	42
Formation of CuO nanostructures via chemical route for biomedical applications	42
The effect of hydrostatic pressure on the electronic structure and elastic properties of ZGP and CGP crystals	42
Contents continued	41
A novel gel electrolyte with a wide electrochemical window and high stability for sodium metal batteries	41
Quartz sand@PDA/Co-Mn-ZIF as efficient peroxymonosulfate activator for enhanced degradation of tetracycline hydrochloride in aqueous solutions	39
Solvent engineering in inkjet-printed perovskite solar cells	38
Tiling a molecule: Is partially hydrogenated graphene planar infinite benzene?	38
Surface uniformity evaluation method of modified Ag/AgCl ocean electric field electrode based on SVET	37
Intermolecular proton transfer assisted 1,4-Michael addition for enediyne conversion to enyne-allene	37
Catalytic performance of alumina catalysts with different surface properties for the dehydrofluorination of HFC-134a (1,1,1,2-Tetrafluoroethane)	36
Magnetic properties and magnetocaloric effect of Gd3In compound: DFT and Monte Carlo simulations	36
Exploring the kinetics and mechanism of C2F5C(O)CF(CF3)2 reaction with hydrogen radical	36
Piezocatalytic performance difference of graphitic carbon nitride (g-C3N4) derived from different precursors	36
An U.V visible absorption study of the preferential solvation of 4-nitropyridine N-oxide in alcohol-water binary mixture	34
Theoretical evaluation of boron carbide nanotubes as non-enzymatic glucose sensors	34
Investigation of physical properties of Ba2NdX(X=Nb, Ta)O6 double perovskites for renewable energy applications	34
Mechanistic studies of the reactions of nitrogen dioxide with dimethyl ether and methyl ethyl ether	33
Optical properties and anti-counterfeiting applications of Mn2+-doped Na-β″-Al2O3 phosphors	33
Analysis of entropy generation of a chemically reactive nanofluid by using Joule heating effect for the Blasius flow on a curved surface	33
Theoretical speculation on the chemical reaction activity site and degradation mechanism of chloramphenicol	33
A faster computational frame work for dye design and screening: A goal to achieve higher ionization energy	33
Gaseous mercury capture using iodine-modified carbon nitride derived from guanidine hydrochloride	32
Pristine and vacancy defective boron nitride nanotubes absorb deep eutectic solvents	32
Structural, optical and enhanced antibacterial activities of ZnO and (Co, Fe) co-doped ZnO nanoparticles by sol-gel combustion method	32
Electronic, optical, and thermoelectric efficiency of novel Li-based ternary chalcogenides: First-principles study	32
Preparation of manganese-doped tin oxide nanoparticles for catalytic reduction of organic dyes	32
Facile synthesis of carbon dots with blue-emitting for fluorescence determination of alizarin yellow R and temperature	32
A metallic CP3 monolayer with very high absorption coefficients for visible light and as the CO2 absorbent	32
Photodeposition of Fe2O3 on CdS with high dispersion for efficient decomposing tetracycline	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	31
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	31
Study on photoelectric properties of Fe-Co codoped g-C3N4	31
Synthesis of PI/ZIF-8 aerogel with hierarchical porous structure for enhanced CO2 capture performance	31

Spectroscopic identifications of structure II hydrate with new large alcohol guest molecule (Cyclopentanemethanol)	31
A study on the antibacterial activity of silver nanoparticles derived from Corchorus aestuans leaves and their characterization	31
Amorphization improving the initial capacity decay of MnO2 anode material for LIBs	31
Editorial Board	30
Multi-metal substituted Fe-based Prussian blue as high-capacity cathode material for potassium ion batteries	30
Multi behaviors of Dy3+ for improving the luminescence properties of Pr3+-activated Sr3Al2O6 orange-reddish phosphors	30
Controlled preparation of ordered dendritic nanoclusters at Au fractal biointerfaces	30
Co-sensitising cadmium selenide and cadmium telluride quantum dots on titanium dioxide nanorods via the SILAR method	30
The preparation of flexible graphene sponges embedded Sn nanospheres through Sn-C bonding and their improved electrochemical performances	30
Poly-dodecahedrane: A new allotrope of carbon	29
Kinetics of the formation of core–shell structures under transient external conditions	29
Benzene[g]furan[2,3-B]quinoxaline-based red fluorescent material for non-doped organic light-emitting devices with low efficiency roll-off	29
Understanding gas absorption in multivalent ionic liquids via solute-solvent interaction analyses	29
On the identity of the phase behavior in the simplest model of a binary gas mixture for square, honeycomb, and one-dimensional lattices	29
RETRACTED: Covalent functionalization mediated anchoring of gold nanoparticles on graphene oxide surface: A unique approach for electrode preparation	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
Neural network approach for predicting infrared spectra from 3D molecular structure	28
On the subtle competition between groove binding and intercalation of small drugs with deoxyribonucleic acid (DNA): The case of chloroquine	28
Generative grammars for branched molecular structures	28
Electronic structure of ultrathin single-walled platinum nanotubes	28
Reproducibility of calculations on Li species with correlation-consistent basis sets	28
Investigating the photocatalytic properties of polyethersulfone/silver-doped zinc oxide nanoparticles/membranes	27
Photodegradation of POPs-containing wastewater using sunlight driven Ce-doped-ZnO/g-C3N4 photocatalyst: optimization, and cost-efficiency analysis	27
Structural and electronic insights into Au2C20− cluster: A superhalogen with dual aromaticity	27
Utilizing waste Zn-Mn batteries in combination with waste SCR catalyst to construct a magnetically recoverable and highly photocatalytic materials	27
Theoretical exploration of external pressure impact on superconducting transition temperatures	27
Vibrational transitions of H	27
Super-exchange interaction induced by neighboring bimetallic hybridization in bismuthene for hydrogen evolution reaction	26
A theoretical study of a light-powered artificial molecular motor in dichloromethane solution under equilibrium conditions	26
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	26
Diffusivity of individual adsorbed water molecules at an Fe2O3 − Hematite/Water interface under external electric-field conditions	26
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	26
Halogenated and chalcogenated Ti2C MXenes: High capacity electrode materials for lithium-ion batteries	26
Molecular dynamics study on thermal decomposition characteristics of synthetic ester oil	26
A study on gamma radiation shielding performance and characterization of graphitic carbon nitride	26
Theoretical analysis of the uptake of CO, CO2, and NO2 on pristine and BN-doped carbon nanocones	26
Electronic structures and magnetic properties of 3d transition metal doped monolayer RhI3	26
Investigation of palladium-mesostructured silica nanoparticles (Pd-MSN) as anode electrocatalyst for alkaline direct methanol fuel cell	26
Identification of possible binding modes of SARS-CoV-2 spike N-terminal domain for ganglioside GM1	25
Editorial Board	25
Graphical abstract TOC	25
Insights on asymmetric BTB-based molecular junctions: Effect of electrode coupling	25
Efficient visible-light-driven photocatalytic performance for nitrogen oxide abatement application in the air by a typical metal/semiconductor heterojunction	25
Contents continued	24
Phonon anharmonicity and the pressure dependence of phonon lifetime for solid nitromethane by ab initio calculations	24
Multistep rational molecular design and combined docking for discovery of novel classes of inhibitors of SARS-CoV-2 main protease 3CLpro	24
Contents Continued	24
Editorial Board	24
Graphical abstract TOC	24
Trap-independent mechanoluminescence in ZnB2O4:Mn2+/PDMS composite elastomer with self-recovery activity	24
Graphical abstract TOC	24
Contents continued	24
98/100Mo enrichment by infrared multi-photon dissociation of MoF6	24
Role of indium in tuning the band structure of Sr1-In TiO3 for enhanced photocatalytic water splitting: A GGA + U study	24
The experimental and theoretical investigation of Sm/Mg co-doped hydroxyapatites	23
Dopant precursor adsorption into single-dimer windows: Towards guided self-assembly of dopant arrays on Si(100)	23
Electrochemical growth of two-dimensional MoS2 nanosheets for development of femtomolar Hg(II) ion label-free biosensor	23
Halogenation effects on the bridgehead position of the adamantane molecule	23
Theoretical study the mechanism of ESIPT process for pyridine-hydrazone-substituted naphthalimide receptor 4a-E	23
Investigating surface recombination velocity and bulk carrier lifetime in lithium tantalate using micro-photoconductance decay techniques	23
NaCl increases the dielectric constant of nanoconfined water in phospholipid multilamellar vesicle by enhancing intermolecular orientation correlation rather than rotational freedom of individual mole	23
Virtual mining of polymer monomers for photodetectors application and regression-aided reorganization energy prediction	23
Pressure influenced electronic phase transition, mechanical, optoelectronic, and transport characteristics of double perovskite Rb2AgSbCl6: A first-principles investigation	23
Theoretical study on structural stability and electronic properties of CH3NH3PbI3/ZnO heterojunction	23
Optimised synthesis of stainless steel fibre-entrapped activated carbon composites using response surface methodology	23
Hybrid approach for simulating graded PeDA-DJ perovskite solar cells: SCAPS-1D and machine learning	22
Electrospun 2-Nitroaniline (2NA) – Poly (methylmethacrylate) (PMMA) nanofibers for power limiting and Q-switching applications	22
Comparison and optimization of biomass-derived hard carbon as anode materials for sodium-ion batteries	22
Mo doping of BiOBr nanoflowers for the degradation of tetracycline by heterogeneous activation of persulfate under visible light	22
Complexes of NgHNg+ (Ng = He, Ne, Ar) with He: Theoretical insights into structure, stability, and bonding character	22
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	22
Polyaniline (PANI)-manganese dioxide (MnO2) nanocomposites as efficient electrode materials for supercapacitors	22
Preparation of La-Zn/HZSM-5 zeolite and its application in photocatalytic degradation of phenol	22
Automated machine learning guides discovery of ABO3-type oxides for effective water splitting photocatalysis	22
Type-II g-GeC/BSe van der Waals heterostructure: A promising photocatalyst for water splitting	22
Predicting the HOMO-LUMO gap of benzenoid polycyclic hydrocarbons via interpretable machine learning	21
Fluorescent N-doped carbon quantum dots: A selective detection of Fe3+ and understanding its mechanism	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 electronic and optical properties of the Fe,Co,Ni and Cu doped ZnO monolayer photocatalyst	21
Modeling and multiphysics analysis for electrochemical CO2 reduction in solid-electrolyte reactors	21

Enhancement in hydrogen storage capabilities of Cr, Mo, and W-embedded graphitic carbon nitride nanosheets: A DFT investigation	21
Isotope effect of methane adsorbed on fcc metal (1 1 1) surfaces	20
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]	20
TiO2/Zn0.5Cd0.5S heterojunction for efficient photocatalytic degradation of methylene blue and its photocatalytic mechanism	20
The non-linear third order susceptibility of Cu (M = Zn, Ni, Co)SnS coated on perovskite thin films	20
QM/MM and molecular dynamics simulation of the structure and dissociation of CuF in acetonitrile solvent	20
Efficient solar-light induced photocatalytic capacity of Mg-Al LDO coupled with N-defected g-C3N4	20
Evaluation of thermodynamic consistency of kinetic parameters in cyclic enzyme-catalyzed reaction networks	20
Structures formed by tetrabromobiphenyl molecules with adapted orientations on the Au(111) surface	20
Gaseous density layering within carbon nanotubes: An analytic model	20
Design of nanoneedles-studded nanosheets on cactus-like Mo-WO3 nanoarchitecture for boosted NO2 sensing performance	20
A new insight into the influence of atomic motion on the mechanical properties of polyethylene chains	20
The birefringence in orthorhombic and triclinic lead-iodates and the functional basic units' contribution: A first-principles investigation	20
Enhanced NIR emission from Nd3+ ions in plasmonic & dichroic Cu nanocomposite glass	20
Observation of polarization dependent excitonic luminescence in few-layered WS2 flakes	20
Synthesis of nanosized ultrathin MoS2 on montmorillonite nanosheets by CVD method	19
B8C10: A C2v planar polycyclic structure bridged by the central strong C C bond and strengthened by the aromaticity	19
Thermodynamic investigation of biperiden hydrochloride and cyclodextrins supramolecular systems	19
Mixed 5f atomic configurations in two polymorphic forms of uranium pentafluoride	19
Electrospun N-doped carbon nanofibers decorated with Fe3C nanoparticles as highly active oxygen reduction electrocatalysts for rechargeable Zn–air batteries	19
Paramagnetic defects and photobleaching effects of polymer PCDTBT thin films with the admixtures of fullerene PCBM, beta-carotene and fluorinated carbon nanotubes	19
Simple harmonic oscillation model explaining MA torsional locking in surface passivated MAPbI3 crystal	19
Graphical abstract TOC	19
Unique solvent effect of water in radical cyclization reaction	19
Global warming potentials of two C9-perfluoroalkenes	19
Structural and luminescent characteristics of orthorhombic GdAlO3:Sm3+ nanocrystalline materials for solid state lighting	19
A comprehensive DFT insight on physical features regarding potential applicability of double perovskites K2YCuZ6 (Z = Cl, Br) for energy harvesting applications	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
Electromechanical response of lamellar forming ionic diblock copolymer thin films	19
Striking temperature-dependent molecular reorganization at the C-2 position of [EMIM][BF4]	18
The role of anharmonicity in single-molecule spin-crossover	18
Graphical abstract TOC	18
Nb-doped Na0.75Co0.20Mn0.78Nb0.02O2 cathode with excellent cyclability for Na-ion batteries	18
Quick approach for optimization of monodisperse microsphere synthesis with a knowledge sharing strategy powered by machine learning	18
Ultra-high first coulombic efficiency and stable cycle performance of bacterial based C/Sn/SnS nanomaterial for lithium-ion battery anodes	18
Layer structure and intermolecular vibrations of water confined within graphite nanoslits	18
High-level ab initio study of disulfur monoxide: Ground state potential energy surface and band origins for six isotopic species	18
First-principles study on the effect of alloying elements on the Ehrlich–Schwoebel barriers on Ag(1 1 1)	18
Large non-volatile modulation of perpendicular magnetic anisotropy in Pb (Zr0.2Ti0.8) O3/SrRuO3	18
Magnetic-field-controlled charge transport in organic polymer composites	18
Effect of bonding state of single atom iron on semi-coke on reduction of NO: A DFT study	18
Contents continued	18
Editorial Board	18
Sub-ppm level ethanol detection based on the gas sensor of g-C3N4-ZnO-Zn2SnO4 nanocomposite	18
Graphical abstract TOC	17
Combined computational and experimental investigations on adsorption of mercury on transition metal dichalcogenides	17
Graphical abstract TOC	17
Contents continued	17
Editorial Board	17
A re-examination of the highly floppy melamine molecule and predictability of quasi-molecule theory	17
Theoretical investigation on diatomic copper catalysts coordinated with nitrogen, boron, and sulfur for electrocatalytic CO₂ reduction	17
Interference effect between crystal momentum channels in high-order harmonic generation	17
Graphical abstract TOC	17
Graphical abstract TOC	17
Contents Continued	17
Graphical abstract TOC	17
Carbon dots from surface-capping/passivation of small carbon nanoparticles with nanoscale titanium dioxide	17
Temperature dependence of positron annihilation lifetime in near-surface and bulk of room-temperature ionic liquid observed by a slow positron beam	17
The substitution modulation on Ca site of CaTiO3 for transparent conductive oxides from first principles study	17
Graphical abstract TOC	17
Graphical abstract TOC	17
Contents continued	17
Effectively tuning the band gap of double perovskite Cs2Ag(BxBi1-x)Br6 (B = Sb3+, In3+) thin films	17
Variation of sputtered WO2.72 film thickness in Ag (NPs)/WO2.72/Au (NPs) system for optimizing sensing behaviors to NH3	17
Global optimization of Tan	17
An improved model for predicting the critical velocity in the removal of hydrate particles from solid surfaces	17
A novel sulfide-modified nanoscale zero valent iron supported on porous anion exchange resin composite for Cr(VI) effective removal from waste	17
Novel high-efficiency visible-light-driven p-n heterojunction β-Bi2O3/Ag2WO4 photocatalysts	17
Influence of combustible gases from coal spontaneous combustion on CH4 adsorption in the goaf	16
Preparation Fe3O4@chitosan-graphene quantum dots nanocomposites for fluorescence and magnetic resonance imaging	16
Heteroleptic luminous ternary europium Complexes: Synthesis, electrochemical and photophysical investigation	16
Efficient adsorption of sodium oleate from wastewater with graphene oxide/polyethyleneimine composite hydrogel: Performance and mechanism	16
First-principles prediction on the structural stability, electronic and mechanical properties of TixBy phases	16
Effect of oxygen on the properties of CdSe thin films prepared by RF-sputtering	16
Alteration of the thermophysical property of ethylene glycol (EG) base fluids containing hexagonal boron nitride nanosheet (hBNNS): Insight from molecular dynamics	16
A theoretical perspective on the fluorescence mechanism of the H2S chemosensor 4-(2,4-dinitrophenoxy)-1,8-naphthylimide substituents	16
Preparation of coal tar pitch based adsorption materials: Understanding the adsorption mechanism by combining field energy theory and statistical physics models	16
Molecular dynamics study on the interaction of tricalcium silicate/polymer composites	16
Collision integral of nitrogen and oxygen and application to artificially triggered lightning	16
Facile synthesis of NiS1.03@Ni7S6/carbon composites with the assistance of biomass resource for supercapacitors with superior electrochemical performance	16
Unpolarizable molecular model describing electron distribution for treating halogen bonds	16
Effect of aqueous electrolytes on h-WO3 nanorods as an electrode material for supercapacitor application	16
Nucleophilicities of the simplest saturated and unsaturated hydrocarbons	16
Ag-loaded BiVO4 with good sensing properties for isopropanol gas	16
Preparation and characterization of optimized Ce and CTAB co-doped Blue-TiO2/PbO2 stable anode for phenol degradation	15
Graphical abstract TOC	15
Optoelectronic properties and ion diffusion mechanism in 2D perovskites Cs3BX5 (B = Ge, Sn, and Pb; X  = Cl, Br, and I): A first–principles investigation	15
Melting process of fluorinated graphene: A molecular dynamics study	15
Graphical abstract TOC	15
A simple model of protein cold denaturation	15
Elucidation of solid particle interfacial Phenomena in liquid sodium: Magnetic interactions on liquid metal and solid atoms at the solid interface	15
Crossover description of transport properties for some hydrocarbons in the supercritical region	15
Editorial Board	15
Graphical abstract TOC	15
Editorial Board	15