Chemical Physics Letters

Papers
(The TQCC of Chemical Physics Letters is 6. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-07-01 to 2025-07-01.)
ArticleCitations
Graphical abstract TOC94
Vibrational wave packet dynamics of H2O+ and H2O by strong-field Fourier transform spectroscopy93
Contents continued92
Solubility and solvation thermodynamics of glycine, dl-alanine and l-threonine in pure aqueous and aqueous (NH4)2SO4 solution88
Graphical abstract TOC86
Graphical abstract TOC84
Contents Continued82
Carbon dioxide storage and separation using all-boron B38 fullerene: DFT calculations78
Exploring the kinetics and mechanism of C2F5C(O)CF(CF3)2 reaction with hydrogen radical77
Contents continued73
Editorial Board71
Graphical abstract TOC70
Theoretical models for the thermodynamic properties of linear triatomic molecules70
Association of atomic clusters and free volume with the viscosity of Fe-C melts69
Decomposition properties of two phase immersion cooling medium C6F12O: A computational study68
TiO2 nanofluid infused nanocoating for long-term anti-corrosion66
The hybrid lamella-cylinder structure self-assembled from AB-type multiblock copolymer62
Graphical abstract TOC62
A new perspective on the photochromism and polysulfide radical changes in sodalite61
Efficient novel FeOCl/C with high singlet oxygen generation for TCH degradation60
Photo-electrochemical performance of Cu2ZnSnS4 thin films prepared via successive ionic layer adsorption and reaction method60
Multiple dispensing and photo-thermal reduction of graphene oxide solution for line patterning60
Direct local sampling method for solving the Schrödinger equation with the free complement - local Schrödinger equation theory59
Understanding chemical coupling in cyclic versus compact water clusters with the Ehrenfest Force58
Usefulness of higher-order system-size correction for macromolecule diffusion coefficients: A molecular dynamics study58
Interfacial structures and dissociation reactions of protic ionic liquids on Li metal surface: A combined first-principles and ab initio molecular dynamics investigation58
Understanding the mechanism of the CO2 responsive viscoelastic fluids obtained from cetyltrimethylammonium bromide, sodium salicylate and N, N-dimethylcyclohexylamine56
Pristine and vacancy defective boron nitride nanotubes absorb deep eutectic solvents55
SO2 capture by tricyanomethanide ionic liquids: Unraveling anion-gas interactions by resonance Raman spectroscopy54
Reduced graphene oxide/SrS nanocomposite: Band gap engineering and shift in impedance53
Preparation of SnO2-Nb-C composite by hydrothermal and ball milling processes for high-performance lithium-ion batteries51
Probing tautomerization configurations of porphycene by non-resonant Raman images49
Electronic, optical, and thermoelectric efficiency of novel Li-based ternary chalcogenides: First-principles study48
First-principles investigations on the feasibility of the GQD-PEB/PUB nanocomposites as the sensitizer of DSSC48
A study on the antibacterial activity of silver nanoparticles derived from Corchorus aestuans leaves and their characterization47
In situ synthesis and deposition of palladium nanoparticles on gas diffusion layers via gamma radiolysis for cathode electrodes in proton exchange membrane fuel cells47
Effect of frequency chirp on RYDMR spectrum in AWG-RYDMR system at low magnetic field47
Gaseous mercury capture using iodine-modified carbon nitride derived from guanidine hydrochloride46
Editorial Board46
Graphical abstract TOC45
Graphical abstract TOC44
Free ionic rotators on crystal lattice points – Structures of ionic plastic crystals44
First-principles calculation of influence of biaxial strain on the electronic structure and optical properties of ZnSe/InSe van der waals heterojunction44
Analysis of the adsorption performance of Ni-CdS on four typical thermal runaway gases from lithium iron phosphate batteries43
Magnetic properties and magnetocaloric effect of Gd3In compound: DFT and Monte Carlo simulations42
Effect of the spin crossover filler concentration on the performance of composite bilayer actuators42
The effect of hydrostatic pressure on the electronic structure and elastic properties of ZGP and CGP crystals42
Contents continued41
First-principles study: Polyethylene glycol as a promising coating material for Li-S batteries41
Spectroscopic identifications of structure II hydrate with new large alcohol guest molecule (Cyclopentanemethanol)40
A novel gel electrolyte with a wide electrochemical window and high stability for sodium metal batteries40
Quartz sand@PDA/Co-Mn-ZIF as efficient peroxymonosulfate activator for enhanced degradation of tetracycline hydrochloride in aqueous solutions39
Formation of CuO nanostructures via chemical route for biomedical applications39
Tiling a molecule: Is partially hydrogenated graphene planar infinite benzene?38
Solvent engineering in inkjet-printed perovskite solar cells36
Intermolecular proton transfer assisted 1,4-Michael addition for enediyne conversion to enyne-allene36
Piezocatalytic performance difference of graphitic carbon nitride (g-C3N4) derived from different precursors35
A metallic CP3 monolayer with very high absorption coefficients for visible light and as the CO2 absorbent34
Amorphization improving the initial capacity decay of MnO2 anode material for LIBs34
Surface uniformity evaluation method of modified Ag/AgCl ocean electric field electrode based on SVET34
Benchmarking composite methods for thermodynamic properties of nitro, nitrite, and nitrate species relevant to energetic materials33
Addition of CuO to form CuO/TiO2 and CuO/ZnO heterojunctions for photocatalytic CO2 conversion to methanol33
Theoretical evaluation of boron carbide nanotubes as non-enzymatic glucose sensors33
An U.V visible absorption study of the preferential solvation of 4-nitropyridine N-oxide in alcohol-water binary mixture33
Understanding the basis of G140S-Q148H double mutation induced drug resistance in HIV-1 integrase using molecular dynamics simulation33
Multi-metal substituted Fe-based Prussian blue as high-capacity cathode material for potassium ion batteries33
Analysis of entropy generation of a chemically reactive nanofluid by using Joule heating effect for the Blasius flow on a curved surface32
Investigation of physical properties of Ba2NdX(X=Nb, Ta)O6 double perovskites for renewable energy applications32
A faster computational frame work for dye design and screening: A goal to achieve higher ionization energy32
Mechanistic studies of the reactions of nitrogen dioxide with dimethyl ether and methyl ethyl ether32
Study on photoelectric properties of Fe-Co codoped g-C3N432
In situ NAP-XPS study of CO2 and H2O adsorption on cerium oxide thin films31
Preparation of manganese-doped tin oxide nanoparticles for catalytic reduction of organic dyes31
Theoretical speculation on the chemical reaction activity site and degradation mechanism of chloramphenicol31
Green synthesis of magnetite nanoparticles using peel extract of jengkol (Archidendron pauciflorum) for methylene blue adsorption from aqueous media31
Optical properties and anti-counterfeiting applications of Mn2+-doped Na-β″-Al2O3 phosphors31
Photodeposition of Fe2O3 on CdS with high dispersion for efficient decomposing tetracycline31
Facile synthesis of carbon dots with blue-emitting for fluorescence determination of alizarin yellow R and temperature31
Impact of low oscillating magnetic field on ternary hybrid nanofluid flow between two spinning disks with Thompson and Troian slip and modified fourier’s law30
Structural, optical and enhanced antibacterial activities of ZnO and (Co, Fe) co-doped ZnO nanoparticles by sol-gel combustion method30
Catalytic performance of alumina catalysts with different surface properties for the dehydrofluorination of HFC-134a (1,1,1,2-Tetrafluoroethane)30
Synthesis of PI/ZIF-8 aerogel with hierarchical porous structure for enhanced CO2 capture performance30
Seeking n- and p-type Ohmic contacts for monolayer PtS2: A first-principles study30
Functionalization effect on the corrosion inhibition of novel eco-friendly compounds based on 8-hydroxyquinoline derivatives: Experimental, theoretical and surface treatment30
Virtual mining of polymer monomers for photodetectors application and regression-aided reorganization energy prediction29
Editorial Board29
Predicting the HOMO-LUMO gap of benzenoid polycyclic hydrocarbons via interpretable machine learning29
Kinetics of the formation of core–shell structures under transient external conditions29
Design of nanoneedles-studded nanosheets on cactus-like Mo-WO3 nanoarchitecture for boosted NO2 sensing performance29
The preparation of flexible graphene sponges embedded Sn nanospheres through Sn-C bonding and their improved electrochemical performances29
On the identity of the phase behavior in the simplest model of a binary gas mixture for square, honeycomb, and one-dimensional lattices29
Controlled preparation of ordered dendritic nanoclusters at Au fractal biointerfaces29
Poly-dodecahedrane: A new allotrope of carbon29
Co-sensitising cadmium selenide and cadmium telluride quantum dots on titanium dioxide nanorods via the SILAR method29
Multi behaviors of Dy3+ for improving the luminescence properties of Pr3+-activated Sr3Al2O6 orange-reddish phosphors29
Benzene[g]furan[2,3-B]quinoxaline-based red fluorescent material for non-doped organic light-emitting devices with low efficiency roll-off28
Electronic structure of ultrathin single-walled platinum nanotubes28
Understanding gas absorption in multivalent ionic liquids via solute-solvent interaction analyses28
On the subtle competition between groove binding and intercalation of small drugs with deoxyribonucleic acid (DNA): The case of chloroquine28
Diffusivity of individual adsorbed water molecules at an Fe2O3 − Hematite/Water interface under external electric-field conditions28
Generative grammars for branched molecular structures27
Neural network approach for predicting infrared spectra from 3D molecular structure27
Automated machine learning guides discovery of ABO3-type oxides for effective water splitting photocatalysis27
Bulk and confined acetonitrile in mesoporous silica matrices by extrinsic probing via ESR technique: Effects of pore topology, pore size and pore surface composition27
Reproducibility of calculations on Li species with correlation-consistent basis sets27
RETRACTED: Covalent functionalization mediated anchoring of gold nanoparticles on graphene oxide surface: A unique approach for electrode preparation27
Complexes of NgHNg+ (Ng = He, Ne, Ar) with He: Theoretical insights into structure, stability, and bonding character26
Vibrational transitions of H26
Utilizing waste Zn-Mn batteries in combination with waste SCR catalyst to construct a magnetically recoverable and highly photocatalytic materials26
Mo doping of BiOBr nanoflowers for the degradation of tetracycline by heterogeneous activation of persulfate under visible light26
Theoretical analysis of the uptake of CO, CO2, and NO2 on pristine and BN-doped carbon nanocones26
Type-II g-GeC/BSe van der Waals heterostructure: A promising photocatalyst for water splitting26
Enhanced band gap energy of one-pot mechano-synthesized Ag3PO4 for Orange G photodegradation under visible light irradiation: An in-depth experimental and DFT studies25
Photodegradation of POPs-containing wastewater using sunlight driven Ce-doped-ZnO/g-C3N4 photocatalyst: optimization, and cost-efficiency analysis25
Hybrid approach for simulating graded PeDA-DJ perovskite solar cells: SCAPS-1D and machine learning25
Efficient visible-light-driven photocatalytic performance for nitrogen oxide abatement application in the air by a typical metal/semiconductor heterojunction25
Theoretical exploration of external pressure impact on superconducting transition temperatures25
Theoretical study the mechanism of ESIPT process for pyridine-hydrazone-substituted naphthalimide receptor 4a-E25
Super-exchange interaction induced by neighboring bimetallic hybridization in bismuthene for hydrogen evolution reaction25
Pressure influenced electronic phase transition, mechanical, optoelectronic, and transport characteristics of double perovskite Rb2AgSbCl6: A first-principles investigation25
Investigation of palladium-mesostructured silica nanoparticles (Pd-MSN) as anode electrocatalyst for alkaline direct methanol fuel cell25
Structural and electronic insights into Au2C20− cluster: A superhalogen with dual aromaticity25
Graphical abstract TOC24
Insights on asymmetric BTB-based molecular junctions: Effect of electrode coupling24
Graphical abstract TOC24
Graphical abstract TOC24
Identification of possible binding modes of SARS-CoV-2 spike N-terminal domain for ganglioside GM124
Editorial Board24
Editorial Board24
Engineering of A-π-D-π-A system based non-fullerene acceptors to enhance the photovoltaic properties of organic solar cells; A DFT approach24
Contents continued24
Editorial Board24
Enhancement in hydrogen storage capabilities of Cr, Mo, and W-embedded graphitic carbon nitride nanosheets: A DFT investigation23
Contents Continued23
Modeling and multiphysics analysis for electrochemical CO2 reduction in solid-electrolyte reactors23
Phonon anharmonicity and the pressure dependence of phonon lifetime for solid nitromethane by ab initio calculations23
98/100Mo enrichment by infrared multi-photon dissociation of MoF623
Contents continued23
Development of AMBER parameters for molecular dynamics simulations of boron compounds containing aromatic structure22
Halogenated and chalcogenated Ti2C MXenes: High capacity electrode materials for lithium-ion batteries22
Investigating the photocatalytic properties of polyethersulfone/silver-doped zinc oxide nanoparticles/membranes22
Accurate reaction barriers and rate constants of H-abstraction from primary, secondary, and tertiary amines by H atom determined with the isodesmic reaction method22
Multistep rational molecular design and combined docking for discovery of novel classes of inhibitors of SARS-CoV-2 main protease 3CLpro22
Halogenation effects on the bridgehead position of the adamantane molecule22
Role of indium in tuning the band structure of Sr1-In TiO3 for enhanced photocatalytic water splitting: A GGA + U study22
Trap-independent mechanoluminescence in ZnB2O4:Mn2+/PDMS composite elastomer with self-recovery activity22
The electronic and optical properties of the Fe,Co,Ni and Cu doped ZnO monolayer photocatalyst22
Dopant precursor adsorption into single-dimer windows: Towards guided self-assembly of dopant arrays on Si(100)21
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 analysis21
Electronic structures and magnetic properties of 3d transition metal doped monolayer RhI321
Adsorption of iodide from an aqueous solution via calcined magnetite-activated carbon/MgAl-layered double hydroxide21
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 batteries21
Investigating surface recombination velocity and bulk carrier lifetime in lithium tantalate using micro-photoconductance decay techniques21
Electrochemical growth of two-dimensional MoS2 nanosheets for development of femtomolar Hg(II) ion label-free biosensor21
The experimental and theoretical investigation of Sm/Mg co-doped hydroxyapatites21
NaCl increases the dielectric constant of nanoconfined water in phospholipid multilamellar vesicle by enhancing intermolecular orientation correlation rather than rotational freedom of individual mole21
Preparation of La-Zn/HZSM-5 zeolite and its application in photocatalytic degradation of phenol21
Morphology controlled green synthesis of photoluminescent LaPO4: Ce3+-Tb3+ nanorods21
Theoretical study on structural stability and electronic properties of CH3NH3PbI3/ZnO heterojunction21
Molecular dynamics study on thermal decomposition characteristics of synthetic ester oil21
Optimised synthesis of stainless steel fibre-entrapped activated carbon composites using response surface methodology21
Cd0.9Co0.1S nanostructures concentration study on the structural and optical properties of SWCNTs/PVA blend21
Comparison and optimization of biomass-derived hard carbon as anode materials for sodium-ion batteries20
Unravelling the effect of crystal dislocation density and microstrain of titanium dioxide nanoparticles on tetracycline removal performance20
A study on gamma radiation shielding performance and characterization of graphitic carbon nitride20
A new insight into the influence of atomic motion on the mechanical properties of polyethylene chains20
A theoretical study of a light-powered artificial molecular motor in dichloromethane solution under equilibrium conditions20
Polyaniline (PANI)-manganese dioxide (MnO2) nanocomposites as efficient electrode materials for supercapacitors20
Isotope effect of methane adsorbed on fcc metal (1 1 1) surfaces20
First-principles prediction on the structural stability, electronic and mechanical properties of TixBy phases20
Electrospun 2-Nitroaniline (2NA) – Poly (methylmethacrylate) (PMMA) nanofibers for power limiting and Q-switching applications20
Fluorescent N-doped carbon quantum dots: A selective detection of Fe3+ and understanding its mechanism20
Efficient solar-light induced photocatalytic capacity of Mg-Al LDO coupled with N-defected g-C3N420
TiO2/Zn0.5Cd0.5S heterojunction for efficient photocatalytic degradation of methylene blue and its photocatalytic mechanism19
Evaluation of thermodynamic consistency of kinetic parameters in cyclic enzyme-catalyzed reaction networks19
Nucleophilicities of the simplest saturated and unsaturated hydrocarbons19
Enhanced NIR emission from Nd3+ ions in plasmonic & dichroic Cu nanocomposite glass19
Gaseous density layering within carbon nanotubes: An analytic model19
The birefringence in orthorhombic and triclinic lead-iodates and the functional basic units' contribution: A first-principles investigation19
Structures formed by tetrabromobiphenyl molecules with adapted orientations on the Au(111) surface19
Collision integral of nitrogen and oxygen and application to artificially triggered lightning19
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]19
Observation of polarization dependent excitonic luminescence in few-layered WS2 flakes19
QM/MM and molecular dynamics simulation of the structure and dissociation of CuF in acetonitrile solvent19
Lattice-model analysis of the effect of protein surface charge distribution on amorphous aggregation and condensation19
The non-linear third order susceptibility of Cu (M = Zn, Ni, Co)SnS coated on perovskite thin films19
Simple harmonic oscillation model explaining MA torsional locking in surface passivated MAPbI3 crystal18
Facile synthesis of NiS1.03@Ni7S6/carbon composites with the assistance of biomass resource for supercapacitors with superior electrochemical performance18
Synthesis of nanosized ultrathin MoS2 on montmorillonite nanosheets by CVD method18
Molecular dynamics study on the interaction of tricalcium silicate/polymer composites18
Effect of oxygen on the properties of CdSe thin films prepared by RF-sputtering18
Graphical abstract TOC18
Alteration of the thermophysical property of ethylene glycol (EG) base fluids containing hexagonal boron nitride nanosheet (hBNNS): Insight from molecular dynamics18
Temperature-dependent electrochemical performance of CuS as electrode material for supercapacitor application18
Global warming potentials of two C9-perfluoroalkenes18
Structural and luminescent characteristics of orthorhombic GdAlO3:Sm3+ nanocrystalline materials for solid state lighting18
B8C10: A C2v planar polycyclic structure bridged by the central strong C C bond and strengthened by the aromaticity18
Quantized conductance and superconductivity of twisted graphene and other 2D crystals explained with the Eyring’s rate process theory and free volume concept18
Nonionic waterborne polyurethane/polypyrrole/silver nanowires coating film with high-efficient electromagnetic interference shielding18
Preparation Fe3O4@chitosan-graphene quantum dots nanocomposites for fluorescence and magnetic resonance imaging18
Paramagnetic defects and photobleaching effects of polymer PCDTBT thin films with the admixtures of fullerene PCBM, beta-carotene and fluorinated carbon nanotubes18
Unpolarizable molecular model describing electron distribution for treating halogen bonds17
A computational investigation of the activation of allene (H2C = C = CHR; R = H, CH3, CN) by a frustrated phosphorous/boron Lewis pair17
Mixed 5f atomic configurations in two polymorphic forms of uranium pentafluoride17
First-principles study on the effect of alloying elements on the Ehrlich–Schwoebel barriers on Ag(1 1 1)17
Large non-volatile modulation of perpendicular magnetic anisotropy in Pb (Zr0.2Ti0.8) O3/SrRuO317
Quick approach for optimization of monodisperse microsphere synthesis with a knowledge sharing strategy powered by machine learning17
Layer structure and intermolecular vibrations of water confined within graphite nanoslits17
Striking temperature-dependent molecular reorganization at the C-2 position of [EMIM][BF4]17
Contents continued17
Electrospun N-doped carbon nanofibers decorated with Fe3C nanoparticles as highly active oxygen reduction electrocatalysts for rechargeable Zn–air batteries17
Unique solvent effect of water in radical cyclization reaction17
Heterostructured SnS-ZnS@C nanoparticles embedded in expanded graphite as advanced anode materials for lithium ion batteries17
High-level ab initio study of disulfur monoxide: Ground state potential energy surface and band origins for six isotopic species17
Nano-saturn and ExBox systems: Dominant role of steric, exchange-correlation, and electrostatic effects17
Effect of bonding state of single atom iron on semi-coke on reduction of NO: A DFT study17
Preparation and characterization of optimized Ce and CTAB co-doped Blue-TiO2/PbO2 stable anode for phenol degradation17
A theoretical perspective on the fluorescence mechanism of the H2S chemosensor 4-(2,4-dinitrophenoxy)-1,8-naphthylimide substituents17
Editorial Board17
Electromechanical response of lamellar forming ionic diblock copolymer thin films17
Potential energy of a pair of identical coplanar uniformly charged circular rings17
Nb-doped Na0.75Co0.20Mn0.78Nb0.02O2 cathode with excellent cyclability for Na-ion batteries17
The role of anharmonicity in single-molecule spin-crossover17
Ultra-high first coulombic efficiency and stable cycle performance of bacterial based C/Sn/SnS nanomaterial for lithium-ion battery anodes17
Magnetic-field-controlled charge transport in organic polymer composites17
Sub-ppm level ethanol detection based on the gas sensor of g-C3N4-ZnO-Zn2SnO4 nanocomposite17
Graphical abstract TOC17
Graphical abstract TOC16
Variation of sputtered WO2.72 film thickness in Ag (NPs)/WO2.72/Au (NPs) system for optimizing sensing behaviors to NH316
Graphical abstract TOC16
Donor-acceptor structure and dynamics: Molecular dynamics simulation study of TIP4P/2005 water model16
Graphical abstract TOC16
Graphical abstract TOC16
Contents continued16
Graphical abstract TOC16
Contents continued16
Combined computational and experimental investigations on adsorption of mercury on transition metal dichalcogenides16
Contents Continued16
Graphical abstract TOC16
Effectively tuning the band gap of double perovskite Cs2Ag(BxBi1-x)Br6 (B = Sb3+, In3+) thin films16
Influence of combustible gases from coal spontaneous combustion on CH4 adsorption in the goaf16
Effect of aqueous electrolytes on h-WO3 nanorods as an electrode material for supercapacitor application15
A comprehensive DFT insight on physical features regarding potential applicability of double perovskites K2YCuZ6 (Z = Cl, Br) for energy harvesting applications15
Preparation of magnetite-nanoparticle-decorated NiFe layered double hydroxide and its adsorption performance for congo red dye removal15
Preparation of coal tar pitch based adsorption materials: Understanding the adsorption mechanism by combining field energy theory and statistical physics models15
Heteroleptic luminous ternary europium Complexes: Synthesis, electrochemical and photophysical investigation15
A novel sulfide-modified nanoscale zero valent iron supported on porous anion exchange resin composite for Cr(VI) effective removal from waste15
Temperature dependence of positron annihilation lifetime in near-surface and bulk of room-temperature ionic liquid observed by a slow positron beam15
Flotation of bastnaesite by mixed collectors and adsorption mechanism15
Nitromethane and dimethylformamide air pollutant detection using arsenborane nanotube based on first-principles study15
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