Chemical Physics Letters

Article	Citations
Graphical abstract TOC	86
Vibrational wave packet dynamics of H2O+ and H2O by strong-field Fourier transform spectroscopy	84
Understanding the basis of G140S-Q148H double mutation induced drug resistance in HIV-1 integrase using molecular dynamics simulation	84
Contents continued	83
Solubility and solvation thermodynamics of glycine, dl-alanine and l-threonine in pure aqueous and aqueous (NH4)2SO4 solution	82
Benchmarking composite methods for thermodynamic properties of nitro, nitrite, and nitrate species relevant to energetic materials	80
Graphical abstract TOC	77
An U.V visible absorption study of the preferential solvation of 4-nitropyridine N-oxide in alcohol-water binary mixture	77
Graphical abstract TOC	74
Contents Continued	72
Exploring the kinetics and mechanism of C2F5C(O)CF(CF3)2 reaction with hydrogen radical	68
Contents continued	68
Carbon dioxide storage and separation using all-boron B38 fullerene: DFT calculations	68
Gaseous mercury capture using iodine-modified carbon nitride derived from guanidine hydrochloride	67
Editorial Board	65
Facile synthesis of carbon dots with blue-emitting for fluorescence determination of alizarin yellow R and temperature	64
Theoretical evaluation of boron carbide nanotubes as non-enzymatic glucose sensors	62
Graphical abstract TOC	61
A metallic CP3 monolayer with very high absorption coefficients for visible light and as the CO2 absorbent	59
Theoretical models for the thermodynamic properties of linear triatomic molecules	58
Association of atomic clusters and free volume with the viscosity of Fe-C melts	57
TiO2 nanofluid infused nanocoating for long-term anti-corrosion	56
Decomposition properties of two phase immersion cooling medium C6F12O: A computational study	56
Green synthesis of magnetite nanoparticles using peel extract of jengkol (Archidendron pauciflorum) for methylene blue adsorption from aqueous media	56
Solvent engineering in inkjet-printed perovskite solar cells	56

The hybrid lamella-cylinder structure self-assembled from AB-type multiblock copolymer	55
Graphical abstract TOC	54
A new perspective on the photochromism and polysulfide radical changes in sodalite	54
Mechanistic studies of the reactions of nitrogen dioxide with dimethyl ether and methyl ethyl ether	53
Efficient novel FeOCl/C with high singlet oxygen generation for TCH degradation	52
Photo-electrochemical performance of Cu2ZnSnS4 thin films prepared via successive ionic layer adsorption and reaction method	49
Multiple dispensing and photo-thermal reduction of graphene oxide solution for line patterning	49
Direct local sampling method for solving the Schrödinger equation with the free complement - local Schrödinger equation theory	48
Usefulness of higher-order system-size correction for macromolecule diffusion coefficients: A molecular dynamics study	47
Theoretical speculation on the chemical reaction activity site and degradation mechanism of chloramphenicol	47
Influence of the ultra-slow nucleation and growth dynamics on the room-temperature hysteresis of spin-crossover single crystals	47
Catalytic performance of alumina catalysts with different surface properties for the dehydrofluorination of HFC-134a (1,1,1,2-Tetrafluoroethane)	46
Understanding chemical coupling in cyclic versus compact water clusters with the Ehrenfest Force	46
Interfacial structures and dissociation reactions of protic ionic liquids on Li metal surface: A combined first-principles and ab initio molecular dynamics investigation	45
Understanding the mechanism of the CO2 responsive viscoelastic fluids obtained from cetyltrimethylammonium bromide, sodium salicylate and N, N-dimethylcyclohexylamine	45
Pristine and vacancy defective boron nitride nanotubes absorb deep eutectic solvents	44
SO2 capture by tricyanomethanide ionic liquids: Unraveling anion-gas interactions by resonance Raman spectroscopy	43
Intermolecular proton transfer assisted 1,4-Michael addition for enediyne conversion to enyne-allene	43
Surface uniformity evaluation method of modified Ag/AgCl ocean electric field electrode based on SVET	43
Preparation of SnO2-Nb-C composite by hydrothermal and ball milling processes for high-performance lithium-ion batteries	42
Reduced graphene oxide/SrS nanocomposite: Band gap engineering and shift in impedance	42
Electronic, optical, and thermoelectric efficiency of novel Li-based ternary chalcogenides: First-principles study	41
Probing tautomerization configurations of porphycene by non-resonant Raman images	41
First-principles investigations on the feasibility of the GQD-PEB/PUB nanocomposites as the sensitizer of DSSC	41
First-principles study: Polyethylene glycol as a promising coating material for Li-S batteries	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	40
Effect of frequency chirp on RYDMR spectrum in AWG-RYDMR system at low magnetic field	40
Editorial Board	40
Addition of CuO to form CuO/TiO2 and CuO/ZnO heterojunctions for photocatalytic CO2 conversion to methanol	40
Graphical abstract TOC	39
Graphical abstract TOC	38
Free ionic rotators on crystal lattice points – Structures of ionic plastic crystals	38
First-principles calculation of influence of biaxial strain on the electronic structure and optical properties of ZnSe/InSe van der waals heterojunction	38
Analysis of the adsorption performance of Ni-CdS on four typical thermal runaway gases from lithium iron phosphate batteries	36
Effect of the spin crossover filler concentration on the performance of composite bilayer actuators	35
Tiling a molecule: Is partially hydrogenated graphene planar infinite benzene?	35
A study on the antibacterial activity of silver nanoparticles derived from Corchorus aestuans leaves and their characterization	34
Structural, optical and enhanced antibacterial activities of ZnO and (Co, Fe) co-doped ZnO nanoparticles by sol-gel combustion method	34
Study on photoelectric properties of Fe-Co codoped g-C3N4	33
Enhanced photocatalytic degradation of tetracycline antibiotic using m-BiVO4 photocatalyst under visible light irradiation	33
Magnetic properties and magnetocaloric effect of Gd3In compound: DFT and Monte Carlo simulations	33
Preparation of manganese-doped tin oxide nanoparticles for catalytic reduction of organic dyes	33
Photodeposition of Fe2O3 on CdS with high dispersion for efficient decomposing tetracycline	33
Formation of CuO nanostructures via chemical route for biomedical applications	33
Optical properties and anti-counterfeiting applications of Mn2+-doped Na-β″-Al2O3 phosphors	32
Analysis of entropy generation of a chemically reactive nanofluid by using Joule heating effect for the Blasius flow on a curved surface	32
Piezocatalytic performance difference of graphitic carbon nitride (g-C3N4) derived from different precursors	31
Amorphization improving the initial capacity decay of MnO2 anode material for LIBs	31
Investigation of physical properties of Ba2NdX(X=Nb, Ta)O6 double perovskites for renewable energy applications	30
Multi-metal substituted Fe-based Prussian blue as high-capacity cathode material for potassium ion batteries	30

Synthesis of PI/ZIF-8 aerogel with hierarchical porous structure for enhanced CO2 capture performance	30
In situ NAP-XPS study of CO2 and H2O adsorption on cerium oxide thin films	30
Functionalization effect on the corrosion inhibition of novel eco-friendly compounds based on 8-hydroxyquinoline derivatives: Experimental, theoretical and surface treatment	30
Spectroscopic identifications of structure II hydrate with new large alcohol guest molecule (Cyclopentanemethanol)	30
Editorial Board	30
Impact of low oscillating magnetic field on ternary hybrid nanofluid flow between two spinning disks with Thompson and Troian slip and modified fourier’s law	30
Mo doping of BiOBr nanoflowers for the degradation of tetracycline by heterogeneous activation of persulfate under visible light	29
Unravelling the effect of crystal dislocation density and microstrain of titanium dioxide nanoparticles on tetracycline removal performance	29
Investigating the photocatalytic properties of polyethersulfone/silver-doped zinc oxide nanoparticles/membranes	29
Investigation of palladium-mesostructured silica nanoparticles (Pd-MSN) as anode electrocatalyst for alkaline direct methanol fuel cell	29
Design of nanoneedles-studded nanosheets on cactus-like Mo-WO3 nanoarchitecture for boosted NO2 sensing performance	29
Multi behaviors of Dy3+ for improving the luminescence properties of Pr3+-activated Sr3Al2O6 orange-reddish phosphors	29
The experimental and theoretical investigation of Sm/Mg co-doped hydroxyapatites	29
A theoretical study of a light-powered artificial molecular motor in dichloromethane solution under equilibrium conditions	29
Halogenated and chalcogenated Ti2C MXenes: High capacity electrode materials for lithium-ion batteries	28
Predicting the HOMO-LUMO gap of benzenoid polycyclic hydrocarbons via interpretable machine learning	28
The preparation of flexible graphene sponges embedded Sn nanospheres through Sn-C bonding and their improved electrochemical performances	28
Kinetics of the formation of core–shell structures under transient external conditions	28
Virtual mining of polymer monomers for photodetectors application and regression-aided reorganization energy prediction	28
Photodegradation of POPs-containing wastewater using sunlight driven Ce-doped-ZnO/g-C3N4 photocatalyst: optimization, and cost-efficiency analysis	28
Optimised synthesis of stainless steel fibre-entrapped activated carbon composites using response surface methodology	28
Controlled preparation of ordered dendritic nanoclusters at Au fractal biointerfaces	28
NaCl increases the dielectric constant of nanoconfined water in phospholipid multilamellar vesicle by enhancing intermolecular orientation correlation rather than rotational freedom of individual mole	28
Co-sensitising cadmium selenide and cadmium telluride quantum dots on titanium dioxide nanorods via the SILAR method	28
Electronic states and spectroscopic parameters of the iodocarbyne cation, CI+	28
On the identity of the phase behavior in the simplest model of a binary gas mixture for square, honeycomb, and one-dimensional lattices	28
Reproducibility of calculations on Li species with correlation-consistent basis sets	28
Diffusivity of individual adsorbed water molecules at an Fe2O3 − Hematite/Water interface under external electric-field conditions	27
Understanding gas absorption in multivalent ionic liquids via solute-solvent interaction analyses	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
Poly-dodecahedrane: A new allotrope of carbon	27
Theoretical exploration of external pressure impact on superconducting transition temperatures	26
Comparison and optimization of biomass-derived hard carbon as anode materials for sodium-ion batteries	26
On the subtle competition between groove binding and intercalation of small drugs with deoxyribonucleic acid (DNA): The case of chloroquine	26
RETRACTED: Covalent functionalization mediated anchoring of gold nanoparticles on graphene oxide surface: A unique approach for electrode preparation	26
Electronic structures and magnetic properties of 3d transition metal doped monolayer RhI3	26
Molecular dynamics study on thermal decomposition characteristics of synthetic ester oil	26
Electrospun 2-Nitroaniline (2NA) – Poly (methylmethacrylate) (PMMA) nanofibers for power limiting and Q-switching applications	26
Theoretical study on structural stability and electronic properties of CH3NH3PbI3/ZnO heterojunction	26
Bulk and confined acetonitrile in mesoporous silica matrices by extrinsic probing via ESR technique: Effects of pore topology, pore size and pore surface composition	26
Multistep rational molecular design and combined docking for discovery of novel classes of inhibitors of SARS-CoV-2 main protease 3CLpro	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
Electronic structure of ultrathin single-walled platinum nanotubes	26
Adsorption of iodide from an aqueous solution via calcined magnetite-activated carbon/MgAl-layered double hydroxide	26
Pressure influenced electronic phase transition, mechanical, optoelectronic, and transport characteristics of double perovskite Rb2AgSbCl6: A first-principles investigation	25
Super-exchange interaction induced by neighboring bimetallic hybridization in bismuthene for hydrogen evolution reaction	25
Cd0.9Co0.1S nanostructures concentration study on the structural and optical properties of SWCNTs/PVA blend	25
Hybrid approach for simulating graded PeDA-DJ perovskite solar cells: SCAPS-1D and machine learning	25
Fluorescent N-doped carbon quantum dots: A selective detection of Fe3+ and understanding its mechanism	25
Utilizing waste Zn-Mn batteries in combination with waste SCR catalyst to construct a magnetically recoverable and highly photocatalytic materials	25
Graphical abstract TOC	24
Insights on asymmetric BTB-based molecular junctions: Effect of electrode coupling	24
Generative grammars for branched molecular structures	24
Identification of possible binding modes of SARS-CoV-2 spike N-terminal domain for ganglioside GM1	24
Graphical abstract TOC	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
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
Electrochemical growth of two-dimensional MoS2 nanosheets for development of femtomolar Hg(II) ion label-free biosensor	24
Editorial Board	24
Graphical abstract TOC	23
Role of indium in tuning the band structure of Sr1-In TiO3 for enhanced photocatalytic water splitting: A GGA + U study	23
Strong bonding motif in model molecular clusters containing tetrel atoms	23
Floating shifts of s-type Gaussian type orbitals optimized in molecule’s local environments	23
Graphical abstract TOC	23
Editorial Board	23
Contents continued	23
98/100Mo enrichment by infrared multi-photon dissociation of MoF6	22
Editorial Board	22
Contents Continued	22
Modeling and multiphysics analysis for electrochemical CO2 reduction in solid-electrolyte reactors	22
Vibrational transitions of H	22
Phonon anharmonicity and the pressure dependence of phonon lifetime for solid nitromethane by ab initio calculations	22
Enhancement in hydrogen storage capabilities of Cr, Mo, and W-embedded graphitic carbon nitride nanosheets: A DFT investigation	22
Complexes of NgHNg+ (Ng = He, Ne, Ar) with He: Theoretical insights into structure, stability, and bonding character	22
Contents continued	22
Morphology controlled green synthesis of photoluminescent LaPO4: Ce3+-Tb3+ nanorods	22
Development of AMBER parameters for molecular dynamics simulations of boron compounds containing aromatic structure	21
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	21
A study on gamma radiation shielding performance and characterization of graphitic carbon nitride	21

The electronic and optical properties of the Fe,Co,Ni and Cu doped ZnO monolayer photocatalyst	21
Theoretical study the mechanism of ESIPT process for pyridine-hydrazone-substituted naphthalimide receptor 4a-E	21
Halogenation effects on the bridgehead position of the adamantane molecule	21
Trap-independent mechanoluminescence in ZnB2O4:Mn2+/PDMS composite elastomer with self-recovery activity	21
Preparation of La-Zn/HZSM-5 zeolite and its application in photocatalytic degradation of phenol	21
Accurate reaction barriers and rate constants of H-abstraction from primary, secondary, and tertiary amines by H atom determined with the isodesmic reaction method	21
Polyaniline (PANI)-manganese dioxide (MnO2) nanocomposites as efficient electrode materials for supercapacitors	21
Dopant precursor adsorption into single-dimer windows: Towards guided self-assembly of dopant arrays on Si(100)	21
Neural network approach for predicting infrared spectra from 3D molecular structure	21
Type-II g-GeC/BSe van der Waals heterostructure: A promising photocatalyst for water splitting	20
Efficient solar-light induced photocatalytic capacity of Mg-Al LDO coupled with N-defected g-C3N4	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
Structural and electronic insights into Au2C20− cluster: A superhalogen with dual aromaticity	20
Temperature-dependent electrochemical performance of CuS as electrode material for supercapacitor application	20
A new insight into the influence of atomic motion on the mechanical properties of polyethylene chains	20
Isotope effect of methane adsorbed on fcc metal (1 1 1) surfaces	20
Theoretical analysis of the uptake of CO, CO2, and NO2 on pristine and BN-doped carbon nanocones	20
First-principles prediction on the structural stability, electronic and mechanical properties of TixBy phases	20
Flotation of bastnaesite by mixed collectors and adsorption mechanism	19
Evaluation of thermodynamic consistency of kinetic parameters in cyclic enzyme-catalyzed reaction networks	19
Simple harmonic oscillation model explaining MA torsional locking in surface passivated MAPbI3 crystal	19
QM/MM and molecular dynamics simulation of the structure and dissociation of CuF in acetonitrile solvent	19
TiO2/Zn0.5Cd0.5S heterojunction for efficient photocatalytic degradation of methylene blue and its photocatalytic mechanism	19
The non-linear third order susceptibility of Cu (M = Zn, Ni, Co)SnS coated on perovskite thin films	19
Structural and luminescent characteristics of orthorhombic GdAlO3:Sm3+ nanocrystalline materials for solid state lighting	19
Heteroleptic luminous ternary europium Complexes: Synthesis, electrochemical and photophysical investigation	19
Novel high-efficiency visible-light-driven p-n heterojunction β-Bi2O3/Ag2WO4 photocatalysts	19
A novel sulfide-modified nanoscale zero valent iron supported on porous anion exchange resin composite for Cr(VI) effective removal from waste	19
Nitromethane and dimethylformamide air pollutant detection using arsenborane nanotube based on first-principles study	19
The birefringence in orthorhombic and triclinic lead-iodates and the functional basic units' contribution: A first-principles investigation	19
Collision integral of nitrogen and oxygen and application to artificially triggered lightning	19
Paramagnetic defects and photobleaching effects of polymer PCDTBT thin films with the admixtures of fullerene PCBM, beta-carotene and fluorinated carbon nanotubes	19
Facile synthesis of NiS1.03@Ni7S6/carbon composites with the assistance of biomass resource for supercapacitors with superior electrochemical performance	18
Unique solvent effect of water in radical cyclization reaction	18
Electromechanical response of lamellar forming ionic diblock copolymer thin films	18
Mixed 5f atomic configurations in two polymorphic forms of uranium pentafluoride	18
The substitution modulation on Ca site of CaTiO3 for transparent conductive oxides from first principles study	18
A comprehensive DFT insight on physical features regarding potential applicability of double perovskites K2YCuZ6 (Z = Cl, Br) for energy harvesting applications	18
Graphical abstract TOC	18
Molecular dynamics study on the interaction of tricalcium silicate/polymer composites	18
Tunable electronic and optical properties of new two-dimensional Blue P/MoSe2 van der Waals heterostructures with the potential for photocatalysis applications	18
Heterostructured SnS-ZnS@C nanoparticles embedded in expanded graphite as advanced anode materials for lithium ion batteries	18
Effect of aqueous electrolytes on h-WO3 nanorods as an electrode material for supercapacitor application	18
An improved model for predicting the critical velocity in the removal of hydrate particles from solid surfaces	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
Potential energy of a pair of identical coplanar uniformly charged circular rings	18
A computational investigation of the activation of allene (H2C = C = CHR; R = H, CH3, CN) by a frustrated phosphorous/boron Lewis pair	18
Electrospun N-doped carbon nanofibers decorated with Fe3C nanoparticles as highly active oxygen reduction electrocatalysts for rechargeable Zn–air batteries	18
Nucleophilicities of the simplest saturated and unsaturated hydrocarbons	18
Structures formed by tetrabromobiphenyl molecules with adapted orientations on the Au(111) surface	18
Unpolarizable molecular model describing electron distribution for treating halogen bonds	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
High-level ab initio study of disulfur monoxide: Ground state potential energy surface and band origins for six isotopic species	17
Global optimization of Tan	17
Striking temperature-dependent molecular reorganization at the C-2 position of [EMIM][BF4]	17
Layer structure and intermolecular vibrations of water confined within graphite nanoslits	17
Editorial Board	17
The role of long-range interactions on the selectivity of gaseous molecule-surface scattering	17
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/SrRuO3	17
Theoretical investigation of benzo(a)pyrene formation	17
Synthesis of nanosized ultrathin MoS2 on montmorillonite nanosheets by CVD method	17
Preparation Fe3O4@chitosan-graphene quantum dots nanocomposites for fluorescence and magnetic resonance imaging	17
Preparation and characterization of optimized Ce and CTAB co-doped Blue-TiO2/PbO2 stable anode for phenol degradation	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
Nb-doped Na0.75Co0.20Mn0.78Nb0.02O2 cathode with excellent cyclability for Na-ion batteries	17
Contents continued	17
Sub-ppm level ethanol detection based on the gas sensor of g-C3N4-ZnO-Zn2SnO4 nanocomposite	17
Quick approach for optimization of monodisperse microsphere synthesis with a knowledge sharing strategy powered by machine learning	17
Magnetic-field-controlled charge transport in organic polymer composites	17
Conformational dependence of the UV absorption spectrum of CH	17
Nano-saturn and ExBox systems: Dominant role of steric, exchange-correlation, and electrostatic effects	16
Combined computational and experimental investigations on adsorption of mercury on transition metal dichalcogenides	16
Graphical abstract TOC	16
Editorial Board	16
Graphical abstract TOC	16
Graphical abstract TOC	16
Ultra-high first coulombic efficiency and stable cycle performance of bacterial based C/Sn/SnS nanomaterial for lithium-ion battery anodes	16
Effect of bonding state of single atom iron on semi-coke on reduction of NO: A DFT study	16
Thermodynamic investigation of biperiden hydrochloride and cyclodextrins supramolecular systems	16
Variation of sputtered WO2.72 film thickness in Ag (NPs)/WO2.72/Au (NPs) system for optimizing sensing behaviors to NH3	16
Effectively tuning the band gap of double perovskite Cs2Ag(BxBi1-x)Br6 (B = Sb3+, In3+) thin films	16
Contents continued	16
Gaseous density layering within carbon nanotubes: An analytic model	16
Contents Continued	16
The role of anharmonicity in single-molecule spin-crossover	16
Graphical abstract TOC	16
Graphical abstract TOC	16
Graphical abstract TOC	16
Observation of polarization dependent excitonic luminescence in few-layered WS2 flakes	16
Preparation of coal tar pitch based adsorption materials: Understanding the adsorption mechanism by combining field energy theory and statistical physics models	15
Chemisorption of gadolinium ions on 2D-graphitic carbon nitride nanosheet for enhanced solid-state supercapacitor performance	15