Chemical Physics Letters

Article	Citations
Graphical abstract TOC	90
Contents continued	88
Vibrational wave packet dynamics of H2O+ and H2O by strong-field Fourier transform spectroscopy	88
Solubility and solvation thermodynamics of glycine, dl-alanine and l-threonine in pure aqueous and aqueous (NH4)2SO4 solution	87
Graphical abstract TOC	85
Graphical abstract TOC	82
Contents Continued	81
Carbon dioxide storage and separation using all-boron B38 fullerene: DFT calculations	78
Exploring the kinetics and mechanism of C2F5C(O)CF(CF3)2 reaction with hydrogen radical	74
Contents continued	72
Gaseous mercury capture using iodine-modified carbon nitride derived from guanidine hydrochloride	70
Editorial Board	69
Graphical abstract TOC	68
Facile synthesis of carbon dots with blue-emitting for fluorescence determination of alizarin yellow R and temperature	68
Theoretical models for the thermodynamic properties of linear triatomic molecules	66
Association of atomic clusters and free volume with the viscosity of Fe-C melts	65
TiO2 nanofluid infused nanocoating for long-term anti-corrosion	62
Decomposition properties of two phase immersion cooling medium C6F12O: A computational study	62
The hybrid lamella-cylinder structure self-assembled from AB-type multiblock copolymer	60
Graphical abstract TOC	59
A new perspective on the photochromism and polysulfide radical changes in sodalite	58
Photo-electrochemical performance of Cu2ZnSnS4 thin films prepared via successive ionic layer adsorption and reaction method	58
Multiple dispensing and photo-thermal reduction of graphene oxide solution for line patterning	58
Efficient novel FeOCl/C with high singlet oxygen generation for TCH degradation	58
Usefulness of higher-order system-size correction for macromolecule diffusion coefficients: A molecular dynamics study	57

Direct local sampling method for solving the Schrödinger equation with the free complement - local Schrödinger equation theory	57
Understanding chemical coupling in cyclic versus compact water clusters with the Ehrenfest Force	54
Catalytic performance of alumina catalysts with different surface properties for the dehydrofluorination of HFC-134a (1,1,1,2-Tetrafluoroethane)	54
Interfacial structures and dissociation reactions of protic ionic liquids on Li metal surface: A combined first-principles and ab initio molecular dynamics investigation	53
Pristine and vacancy defective boron nitride nanotubes absorb deep eutectic solvents	49
Understanding the mechanism of the CO2 responsive viscoelastic fluids obtained from cetyltrimethylammonium bromide, sodium salicylate and N, N-dimethylcyclohexylamine	49
SO2 capture by tricyanomethanide ionic liquids: Unraveling anion-gas interactions by resonance Raman spectroscopy	47
Reduced graphene oxide/SrS nanocomposite: Band gap engineering and shift in impedance	47
Surface uniformity evaluation method of modified Ag/AgCl ocean electric field electrode based on SVET	47
Intermolecular proton transfer assisted 1,4-Michael addition for enediyne conversion to enyne-allene	47
First-principles investigations on the feasibility of the GQD-PEB/PUB nanocomposites as the sensitizer of DSSC	45
Probing tautomerization configurations of porphycene by non-resonant Raman images	45
Preparation of SnO2-Nb-C composite by hydrothermal and ball milling processes for high-performance lithium-ion batteries	45
In situ synthesis and deposition of palladium nanoparticles on gas diffusion layers via gamma radiolysis for cathode electrodes in proton exchange membrane fuel cells	44
Electronic, optical, and thermoelectric efficiency of novel Li-based ternary chalcogenides: First-principles study	44
Editorial Board	43
First-principles calculation of influence of biaxial strain on the electronic structure and optical properties of ZnSe/InSe van der waals heterojunction	42
Graphical abstract TOC	42
Graphical abstract TOC	42
Free ionic rotators on crystal lattice points – Structures of ionic plastic crystals	41
Effect of the spin crossover filler concentration on the performance of composite bilayer actuators	41
Analysis of the adsorption performance of Ni-CdS on four typical thermal runaway gases from lithium iron phosphate batteries	41
Magnetic properties and magnetocaloric effect of Gd3In compound: DFT and Monte Carlo simulations	41
Piezocatalytic performance difference of graphitic carbon nitride (g-C3N4) derived from different precursors	40
The effect of hydrostatic pressure on the electronic structure and elastic properties of ZGP and CGP crystals	39
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	39
Contents continued	39
Formation of CuO nanostructures via chemical route for biomedical applications	38
First-principles study: Polyethylene glycol as a promising coating material for Li-S batteries	38
Spectroscopic identifications of structure II hydrate with new large alcohol guest molecule (Cyclopentanemethanol)	37
Theoretical evaluation of boron carbide nanotubes as non-enzymatic glucose sensors	35
Synthesis of PI/ZIF-8 aerogel with hierarchical porous structure for enhanced CO2 capture performance	35
Effect of frequency chirp on RYDMR spectrum in AWG-RYDMR system at low magnetic field	35
An U.V visible absorption study of the preferential solvation of 4-nitropyridine N-oxide in alcohol-water binary mixture	33
A metallic CP3 monolayer with very high absorption coefficients for visible light and as the CO2 absorbent	33
Benchmarking composite methods for thermodynamic properties of nitro, nitrite, and nitrate species relevant to energetic materials	33
Multi-metal substituted Fe-based Prussian blue as high-capacity cathode material for potassium ion batteries	33
Understanding the basis of G140S-Q148H double mutation induced drug resistance in HIV-1 integrase using molecular dynamics simulation	33
Amorphization improving the initial capacity decay of MnO2 anode material for LIBs	33
Addition of CuO to form CuO/TiO2 and CuO/ZnO heterojunctions for photocatalytic CO2 conversion to methanol	33
Photodeposition of Fe2O3 on CdS with high dispersion for efficient decomposing tetracycline	32
Analysis of entropy generation of a chemically reactive nanofluid by using Joule heating effect for the Blasius flow on a curved surface	32
Solvent engineering in inkjet-printed perovskite solar cells	32
Green synthesis of magnetite nanoparticles using peel extract of jengkol (Archidendron pauciflorum) for methylene blue adsorption from aqueous media	31
Study on photoelectric properties of Fe-Co codoped g-C3N4	31
A study on the antibacterial activity of silver nanoparticles derived from Corchorus aestuans leaves and their characterization	31
Structural, optical and enhanced antibacterial activities of ZnO and (Co, Fe) co-doped ZnO nanoparticles by sol-gel combustion method	30
Editorial Board	30
Tiling a molecule: Is partially hydrogenated graphene planar infinite benzene?	30
Functionalization effect on the corrosion inhibition of novel eco-friendly compounds based on 8-hydroxyquinoline derivatives: Experimental, theoretical and surface treatment	30

Investigation of physical properties of Ba2NdX(X=Nb, Ta)O6 double perovskites for renewable energy applications	30
Preparation of manganese-doped tin oxide nanoparticles for catalytic reduction of organic dyes	30
Mechanistic studies of the reactions of nitrogen dioxide with dimethyl ether and methyl ethyl ether	30
In situ NAP-XPS study of CO2 and H2O adsorption on cerium oxide thin films	30
Optical properties and anti-counterfeiting applications of Mn2+-doped Na-β″-Al2O3 phosphors	30
Theoretical speculation on the chemical reaction activity site and degradation mechanism of chloramphenicol	30
Predicting the HOMO-LUMO gap of benzenoid polycyclic hydrocarbons via interpretable machine learning	29
Optimised synthesis of stainless steel fibre-entrapped activated carbon composites using response surface methodology	29
Multi behaviors of Dy3+ for improving the luminescence properties of Pr3+-activated Sr3Al2O6 orange-reddish phosphors	29
The preparation of flexible graphene sponges embedded Sn nanospheres through Sn-C bonding and their improved electrochemical performances	29
Halogenated and chalcogenated Ti2C MXenes: High capacity electrode materials for lithium-ion batteries	29
The experimental and theoretical investigation of Sm/Mg co-doped hydroxyapatites	29
Co-sensitising cadmium selenide and cadmium telluride quantum dots on titanium dioxide nanorods via the SILAR method	29
Design of nanoneedles-studded nanosheets on cactus-like Mo-WO3 nanoarchitecture for boosted NO2 sensing performance	29
Controlled preparation of ordered dendritic nanoclusters at Au fractal biointerfaces	29
On the identity of the phase behavior in the simplest model of a binary gas mixture for square, honeycomb, and one-dimensional lattices	28
Understanding gas absorption in multivalent ionic liquids via solute-solvent interaction analyses	28
Kinetics of the formation of core–shell structures under transient external conditions	28
Poly-dodecahedrane: A new allotrope of carbon	28
Virtual mining of polymer monomers for photodetectors application and regression-aided reorganization energy prediction	28
Diffusivity of individual adsorbed water molecules at an Fe2O3 − Hematite/Water interface under external electric-field conditions	28
Electronic structures and magnetic properties of 3d transition metal doped monolayer RhI3	27
On the subtle competition between groove binding and intercalation of small drugs with deoxyribonucleic acid (DNA): The case of chloroquine	27
Multistep rational molecular design and combined docking for discovery of novel classes of inhibitors of SARS-CoV-2 main protease 3CLpro	27
RETRACTED: Covalent functionalization mediated anchoring of gold nanoparticles on graphene oxide surface: A unique approach for electrode preparation	27
Benzene[g]furan[2,3-B]quinoxaline-based red fluorescent material for non-doped organic light-emitting devices with low efficiency roll-off	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
Electronic structure of ultrathin single-walled platinum nanotubes	27
Preparation of La-Zn/HZSM-5 zeolite and its application in photocatalytic degradation of phenol	26
Investigating the photocatalytic properties of polyethersulfone/silver-doped zinc oxide nanoparticles/membranes	26
Molecular dynamics study on thermal decomposition characteristics of synthetic ester oil	26
Neural network approach for predicting infrared spectra from 3D molecular structure	26
Mo doping of BiOBr nanoflowers for the degradation of tetracycline by heterogeneous activation of persulfate under visible light	26
The electronic and optical properties of the Fe,Co,Ni and Cu doped ZnO monolayer photocatalyst	26
Reproducibility of calculations on Li species with correlation-consistent basis sets	26
Automated machine learning guides discovery of ABO3-type oxides for effective water splitting photocatalysis	26
Complexes of NgHNg+ (Ng = He, Ne, Ar) with He: Theoretical insights into structure, stability, and bonding character	25
Morphology controlled green synthesis of photoluminescent LaPO4: Ce3+-Tb3+ nanorods	25
Role of indium in tuning the band structure of Sr1-In TiO3 for enhanced photocatalytic water splitting: A GGA + U study	25
A theoretical study of a light-powered artificial molecular motor in dichloromethane solution under equilibrium conditions	25
Vibrational transitions of H	25
Generative grammars for branched molecular structures	25
Hybrid approach for simulating graded PeDA-DJ perovskite solar cells: SCAPS-1D and machine learning	24
Graphical abstract TOC	24
Insights on asymmetric BTB-based molecular junctions: Effect of electrode coupling	24
Identification of possible binding modes of SARS-CoV-2 spike N-terminal domain for ganglioside GM1	24
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	24
Utilizing waste Zn-Mn batteries in combination with waste SCR catalyst to construct a magnetically recoverable and highly photocatalytic materials	24
Editorial Board	24
Super-exchange interaction induced by neighboring bimetallic hybridization in bismuthene for hydrogen evolution reaction	24
Efficient visible-light-driven photocatalytic performance for nitrogen oxide abatement application in the air by a typical metal/semiconductor heterojunction	24
Engineering of A-π-D-π-A system based non-fullerene acceptors to enhance the photovoltaic properties of organic solar cells; A DFT approach	24
Graphical abstract TOC	24
Contents continued	23
98/100Mo enrichment by infrared multi-photon dissociation of MoF6	23
Editorial Board	23
Phonon anharmonicity and the pressure dependence of phonon lifetime for solid nitromethane by ab initio calculations	23
Modeling and multiphysics analysis for electrochemical CO2 reduction in solid-electrolyte reactors	23
Graphical abstract TOC	23
Editorial Board	23
Contents Continued	23
Contents continued	23
Accurate reaction barriers and rate constants of H-abstraction from primary, secondary, and tertiary amines by H atom determined with the isodesmic reaction method	22
Halogenation effects on the bridgehead position of the adamantane molecule	22
Structural and electronic insights into Au2C20− cluster: A superhalogen with dual aromaticity	22
Development of AMBER parameters for molecular dynamics simulations of boron compounds containing aromatic structure	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
Type-II g-GeC/BSe van der Waals heterostructure: A promising photocatalyst for water splitting	22
Enhancement in hydrogen storage capabilities of Cr, Mo, and W-embedded graphitic carbon nitride nanosheets: A DFT investigation	22
Dopant precursor adsorption into single-dimer windows: Towards guided self-assembly of dopant arrays on Si(100)	22
Investigating surface recombination velocity and bulk carrier lifetime in lithium tantalate using micro-photoconductance decay techniques	22
Electrochemical growth of two-dimensional MoS2 nanosheets for development of femtomolar Hg(II) ion label-free biosensor	21
NaCl increases the dielectric constant of nanoconfined water in phospholipid multilamellar vesicle by enhancing intermolecular orientation correlation rather than rotational freedom of individual mole	21
Unravelling the effect of crystal dislocation density and microstrain of titanium dioxide nanoparticles on tetracycline removal performance	21
Theoretical study on structural stability and electronic properties of CH3NH3PbI3/ZnO heterojunction	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 analysis	21
Electrospun 2-Nitroaniline (2NA) – Poly (methylmethacrylate) (PMMA) nanofibers for power limiting and Q-switching applications	21
Trap-independent mechanoluminescence in ZnB2O4:Mn2+/PDMS composite elastomer with self-recovery activity	21
Floating shifts of s-type Gaussian type orbitals optimized in molecule’s local environments	21
Polyaniline (PANI)-manganese dioxide (MnO2) nanocomposites as efficient electrode materials for supercapacitors	21

Theoretical exploration of external pressure impact on superconducting transition temperatures	20
Investigation of palladium-mesostructured silica nanoparticles (Pd-MSN) as anode electrocatalyst for alkaline direct methanol fuel cell	20
Pressure influenced electronic phase transition, mechanical, optoelectronic, and transport characteristics of double perovskite Rb2AgSbCl6: A first-principles investigation	20
Photodegradation of POPs-containing wastewater using sunlight driven Ce-doped-ZnO/g-C3N4 photocatalyst: optimization, and cost-efficiency analysis	20
Theoretical study the mechanism of ESIPT process for pyridine-hydrazone-substituted naphthalimide receptor 4a-E	20
Comparison and optimization of biomass-derived hard carbon as anode materials for sodium-ion batteries	20
Fluorescent N-doped carbon quantum dots: A selective detection of Fe3+ and understanding its mechanism	20
Theoretical analysis of the uptake of CO, CO2, and NO2 on pristine and BN-doped carbon nanocones	20
A study on gamma radiation shielding performance and characterization of graphitic carbon nitride	20
Cd0.9Co0.1S nanostructures concentration study on the structural and optical properties of SWCNTs/PVA blend	20
Adsorption of iodide from an aqueous solution via calcined magnetite-activated carbon/MgAl-layered double hydroxide	19
First-principles prediction on the structural stability, electronic and mechanical properties of TixBy phases	19
Isotope effect of methane adsorbed on fcc metal (1 1 1) surfaces	19
Nucleophilicities of the simplest saturated and unsaturated hydrocarbons	19
Preparation of coal tar pitch based adsorption materials: Understanding the adsorption mechanism by combining field energy theory and statistical physics models	19
Efficient solar-light induced photocatalytic capacity of Mg-Al LDO coupled with N-defected g-C3N4	19
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
Heteroleptic luminous ternary europium Complexes: Synthesis, electrochemical and photophysical investigation	19
An improved model for predicting the critical velocity in the removal of hydrate particles from solid surfaces	19
Simple harmonic oscillation model explaining MA torsional locking in surface passivated MAPbI3 crystal	19
Evaluation of thermodynamic consistency of kinetic parameters in cyclic enzyme-catalyzed reaction networks	19
A new insight into the influence of atomic motion on the mechanical properties of polyethylene chains	19
The birefringence in orthorhombic and triclinic lead-iodates and the functional basic units' contribution: A first-principles investigation	19
QM/MM and molecular dynamics simulation of the structure and dissociation of CuF in acetonitrile solvent	19
Structures formed by tetrabromobiphenyl molecules with adapted orientations on the Au(111) surface	19
Graphical abstract TOC	18
Enhanced NIR emission from Nd3+ ions in plasmonic & dichroic Cu nanocomposite glass	18
TiO2/Zn0.5Cd0.5S heterojunction for efficient photocatalytic degradation of methylene blue and its photocatalytic mechanism	18
Unpolarizable molecular model describing electron distribution for treating halogen bonds	18
Editorial Board	18
Potential energy of a pair of identical coplanar uniformly charged circular rings	18
Observation of polarization dependent excitonic luminescence in few-layered WS2 flakes	18
The non-linear third order susceptibility of Cu (M = Zn, Ni, Co)SnS coated on perovskite thin films	18
Lattice-model analysis of the effect of protein surface charge distribution on amorphous aggregation and condensation	18
Mixed 5f atomic configurations in two polymorphic forms of uranium pentafluoride	18
Electrospun N-doped carbon nanofibers decorated with Fe3C nanoparticles as highly active oxygen reduction electrocatalysts for rechargeable Zn–air batteries	18
A computational investigation of the activation of allene (H2C = C = CHR; R = H, CH3, CN) by a frustrated phosphorous/boron Lewis pair	18
Electromechanical response of lamellar forming ionic diblock copolymer thin films	18
Global warming potentials of two C9-perfluoroalkenes	18
Gaseous density layering within carbon nanotubes: An analytic model	18
Collision integral of nitrogen and oxygen and application to artificially triggered lightning	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
Facile synthesis of NiS1.03@Ni7S6/carbon composites with the assistance of biomass resource for supercapacitors with superior electrochemical performance	18
Heterostructured SnS-ZnS@C nanoparticles embedded in expanded graphite as advanced anode materials for lithium ion batteries	18
Unique solvent effect of water in radical cyclization reaction	18
Molecular dynamics study on the interaction of tricalcium silicate/polymer composites	18
High-level ab initio study of disulfur monoxide: Ground state potential energy surface and band origins for six isotopic species	17
Nb-doped Na0.75Co0.20Mn0.78Nb0.02O2 cathode with excellent cyclability for Na-ion batteries	17
Preparation and characterization of optimized Ce and CTAB co-doped Blue-TiO2/PbO2 stable anode for phenol degradation	17
First-principles study on the effect of alloying elements on the Ehrlich–Schwoebel barriers on Ag(1 1 1)	17
Striking temperature-dependent molecular reorganization at the C-2 position of [EMIM][BF4]	17
Preparation Fe3O4@chitosan-graphene quantum dots nanocomposites for fluorescence and magnetic resonance imaging	17
Effect of bonding state of single atom iron on semi-coke on reduction of NO: A DFT study	17
Magnetic-field-controlled charge transport in organic polymer composites	17
Effect of oxygen on the properties of CdSe thin films prepared by RF-sputtering	17
A theoretical perspective on the fluorescence mechanism of the H2S chemosensor 4-(2,4-dinitrophenoxy)-1,8-naphthylimide substituents	17
Graphical abstract TOC	17
Layer structure and intermolecular vibrations of water confined within graphite nanoslits	17
Quick approach for optimization of monodisperse microsphere synthesis with a knowledge sharing strategy powered by machine learning	17
Ultra-high first coulombic efficiency and stable cycle performance of bacterial based C/Sn/SnS nanomaterial for lithium-ion battery anodes	17
The role of anharmonicity in single-molecule spin-crossover	17
Large non-volatile modulation of perpendicular magnetic anisotropy in Pb (Zr0.2Ti0.8) O3/SrRuO3	17
Carbon dots from surface-capping/passivation of small carbon nanoparticles with nanoscale titanium dioxide	17
Contents continued	17
Sub-ppm level ethanol detection based on the gas sensor of g-C3N4-ZnO-Zn2SnO4 nanocomposite	17
Synthesis of nanosized ultrathin MoS2 on montmorillonite nanosheets by CVD method	17
Nano-saturn and ExBox systems: Dominant role of steric, exchange-correlation, and electrostatic effects	17
Combined computational and experimental investigations on adsorption of mercury on transition metal dichalcogenides	17
Editorial Board	16
Influence of combustible gases from coal spontaneous combustion on CH4 adsorption in the goaf	16
Graphical abstract TOC	16
Contents continued	16
Graphical abstract TOC	16
Donor-acceptor structure and dynamics: Molecular dynamics simulation study of TIP4P/2005 water model	16
Editorial Board	16
Contents Continued	16
Graphical abstract TOC	16
Effectively tuning the band gap of double perovskite Cs2Ag(BxBi1-x)Br6 (B = Sb3+, In3+) thin films	16
Contents continued	16
Graphical abstract TOC	16
Graphical abstract TOC	16
Variation of sputtered WO2.72 film thickness in Ag (NPs)/WO2.72/Au (NPs) system for optimizing sensing behaviors to NH3	16
Graphical abstract TOC	16
Ag-loaded BiVO4 with good sensing properties for isopropanol gas	15
A novel sulfide-modified nanoscale zero valent iron supported on porous anion exchange resin composite for Cr(VI) effective removal from waste	15
Temperature dependence of positron annihilation lifetime in near-surface and bulk of room-temperature ionic liquid observed by a slow positron beam	15
A comprehensive DFT insight on physical features regarding potential applicability of double perovskites K2YCuZ6 (Z = Cl, Br) for energy harvesting applications	15
Thermodynamic investigation of biperiden hydrochloride and cyclodextrins supramolecular systems	15
B8C10: A C2v planar polycyclic structure bridged by the central strong C C bond and strengthened by the aromaticity	15
Preparation of magnetite-nanoparticle-decorated NiFe layered double hydroxide and its adsorption performance for congo red dye removal	15
Flotation of bastnaesite by mixed collectors and adsorption mechanism	15
Novel high-efficiency visible-light-driven p-n heterojunction β-Bi2O3/Ag2WO4 photocatalysts	15
Efficient adsorption of sodium oleate from wastewater with graphene oxide/polyethyleneimine composite hydrogel: Performance and mechanism	15
The substitution modulation on Ca site of CaTiO3 for transparent conductive oxides from first principles study	15
Nonionic waterborne polyurethane/polypyrrole/silver nanowires coating film with high-efficient electromagnetic interference shielding	15