Chemical Physics Letters

Article	Citations
Binder-free polymer material embedded in chitosan matrix for electrochemical energy storage devices	98
Laser induced hydrogen emission from ethanol with dispersed graphene particles	81
Compact Gaussian basis sets for stochastic DFT calculations	72
Dispersion energy effects on oxygen interaction with cesiated molybdenum surfaces	72
Theoretical insights into the formation of oxygen activation sites with the affection of protein microenvironment in Flavin-Dependent monooxygenases MsuD	69
Graphical abstract TOC	69
Influence of the adsorption effect of graphene quantum dot on the photophysical properties and multiple antioxidant processes of gallic acid	68
Preparation of core–shell structured Bi2S3@Co1-xS nanorods with heterojunction as anode materials for lithium-ion batteries	66
Pd and Pd-B modified g-CN monolayer as innovative sensor and scavenger for CO, NO2, C2H2 and C2H4: A DFT study	66
Graphical abstract TOC	65
Oligolysine induced excitation deactivation of the light–harvesting complex II in lipid nanodisc	64
Resonance electron capture by perylene molecules. Relation with negative differential conductance	62
A data mining assisted designing of quinoxaline-based small molecule acceptors for photovoltaic applications and quantum chemical calculations assisted molecular characterization	62
Photocatalytic response of CuCdS2 nanoparticles under solar irradiation against degradation of Methylene Blue dye	61
Hydrothermal synthesis of spherical g-C3N4 and CdS composite photocatalyst with enhanced visible light photocatalytic activity	61
Diffusion/adsorption/dissolution coupling process of methane gas in kerogen nano-slit: Molecular simulation and a chemical potential-based mass transfer model	59
In silico studies on stilbenolignan analogues as SARS-CoV-2 Mpro inhibitors	58
Structure of absorbed water in cis-1,4-polyisoprene rubber and its effect on properties of polymers	57
Improved ionic conductivity of Na3+Sc Zr2-Si2PO12 (x = 0.2, 0.3, 0.4, 0.5) NASICON via optimized sintering conditions: Investigation of crystal structure, local atomic structure, and microstructure	56
Stochastic numerical computing for entropy optimized of Darcy-Forchheimer nanofluid flow: Levenberg Marquardt Algorithm	53
Reiner-Rivlin nanofluid over a rotating disk flow	51
High-pressure behavior of hydrogen-bonded organic crystal trifluoroacetamide	50
Theoretical evaluation of boron carbide nanotubes as non-enzymatic glucose sensors	48
Graphical abstract TOC	47
Editorial Board	45

Linear and quadratic response TDDFT methods for the excited-state absorption in oligofluorenes	45
Mutual information prediction for strongly correlated systems	45
Ag+ ion substituted CuFe2O4 nanoparticles: Analysis of structural and magnetic behavior	44
Benzodithiophene-based Acceptor-Donor-Acceptor-type compounds for highly efficient organic photovoltaic cells	43
Enhanced photocatalytic degradation of tetracycline antibiotic using m-BiVO4 photocatalyst under visible light irradiation	43
Analysing the efficacy of TiO2/g-C3N4 nanohybrid electrospun membranes for visible-light photocatalytic water purification	43
Biomedical simulations of hybrid nano fluid flow through a balloon catheterized stenotic artery with the effects of an inclined magnetic field and variable thermal conductivity	42
Symmetric top molecule YbOCH3	41
Growth of γ-glycine single crystals using the tailored additive of potassium chloride and L-Proline and analyzing micro structural, optical, mechanical and electrical parameters	41
ZnO Nanosheet-Nanowire morphology tuning for Dye-sensitized solar cell applications	40
Editorial Board	39
Photodesorption efficiency of OH radical on the ice surface in the wavelength range from ultraviolet to visible	39
Detection of vibrationally excited hyroxyl radicals by absorption of the DFB diode laser radiation at the transition (ν = 3) ← (ν = 1)	39
First-principles study of the stability, electronic and optical properties of CdTe under hydrostatic pressure	39
Super-correlation consistent composite approach (s-ccCA) for the late 3d and 4d transition metals: Impact of higher-order excitations on thermochemical prediction	38
Natural perturbation orbital analyses of polarizability and Raman intensity of p-Benzoquinodimethane	38
Spectral (FT-IR, FT-Raman, NMR, UV–vis), electronic structure (DFT, TD-DFT), and molecular docking investigations on 1-((1H-benzo[d]imidazol-1-yl)methyl)urea – A bioactive Mannich base system	38
Hexamethylene diisocyanate-modified Al2O3 as inorganic fillers enabling low resistance and high stable cross-linked polymer electrolyte of lithium metal batteries	37
Radio frequency sputtered films of copper-doped zinc telluride	37
Effects of the electron-beam-induced modification of g-C3N4 on its performance in photocatalytic organic dye decomposition	37
First-principles investigation on the effects of alloying elements on Cu/Mo interface	37
To study structural morphological and ferromagnetic behaviour of Sn1−Mn O2 thin films	36
Multi-metal substituted Fe-based Prussian blue as high-capacity cathode material for potassium ion batteries	36
Screen-printed electrode modified by Au/NH2-MIL-125(Ti) composite for electrochemical sensing performance of gallic acid in green tea and urine samples	35
Contents continued	35
Pre-post redox electron transfer regioselectivity at the alanine modified nano graphene electrode interface	35
Photodecarboxylation of ketoprofen studied by transient absorption spectroscopy and transient grating method: Estimation of the partial molar volume of carbon dioxide	35
A novel organic-inorganic ionic cocrystal - piperazine-1,4-diium tetrachloridocuprate(II) dihydrate delivering efficient optical limiting	35
Efficient novel FeOCl/C with high singlet oxygen generation for TCH degradation	35
A porous piezoelectric-dielectric flexible energy conversion film for electricity generation from multiple sources	34
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	34
Screening and comparison of 18 transition metal atoms doped to modulate the electrocatalytic synthesis of ammonia with multi-S vacancies MoS2: A study of density functional theory	33
Quantum dynamical study on 15N ＋ 14N14N isotope exchange reactions at high energies	33
Adsorption behavior of kinetic inhibitors on hydrate surfaces and its relation to the inhibition performance	32
Structural study of two polymer chains of poly(2-methoxyethyl glycidyl ether)-b-poly(2-ethoxyethyl glycidyl ether) thermoresponsive block copolymers using molecular dynamics simulations	32
Thermodynamics of multipolar Kihara fluids. Results from Monte Carlo simulations and molecular discrete perturbation theory	32
Fast calculation of internal conversion rate constant using the time-dependent formalism	32
A quantum–classical study of the effect of the long range tail of the potential on reactive and inelastic OH + H2 dynamics	32
Stoichiometric manipulation to enhance the thermoelectric and mechanical performance of Ag2Se1+x	32
A comparative DFT study of borophene as a promising drug delivery vehicle for carmustine and nitrosourea anti-cancer drugs	31
Pristine and vacancy defective boron nitride nanotubes absorb deep eutectic solvents	31
Manipulating the electronic and spintronic properties in PtS2/MoTe2 heterostructure with strain	31
Graphical abstract TOC	31
Highly selective interconversion of quinoxaline and 1,2,3,4-tetrahydroquinoxaline over a spinel CuCo2O4 electrocatalyst supported by Ni foam	30
Boron nitride nanotube confining selected platinum group metal (PGM=Pd and Pt) single atoms catalysts for efficient CO oxidation: Theoretical insight into confinement effect	30
A new perspective on the photochromism and polysulfide radical changes in sodalite	30
Theoretical study on the enhanced nonlinear optical responses of sulflowers and selenosulflowers	30
Design of cross-linked hard carbon with high initial coulombic efficiency for sodium-ion batteries anode	30
Hydrogen evolution reaction on Ag12M icosahedrons: A DFT study	30
Uncovering the dependence of the optical properties of the Au18 nanocluster on the orientation of the oriented external electric field	30

Unveiling the role of external electric field on the charge transport and excited-state properties of high T1 host for blue OLED devices	29
Addition of CuO to form CuO/TiO2 and CuO/ZnO heterojunctions for photocatalytic CO2 conversion to methanol	29
Investigation on the Gas-Phase reaction of OH radicals with p-Toluidine	29
Boron nitride graphite intercalated with carbon-boron-nitride fullerenes for enhanced hydrogen storage	29
Synthesis, optical spectroscopy and laser potential of 2,4,6-triphenylpyrylium chloride	28
Electro-switching of first hyperpolarizability of metallorganic complexes via ligand reduction/oxidation	28
Thermochemical and kinetic investigation of the hydrazine borane as an alternative to hydrazine: The N2H4BH3 + H reactional system	28
Aromatic-ring dependence of interfacial charge-transfer transitions between TiO2 nanoparticles and aromatic carboxylic acids	28
Graphical abstract TOC	28
First-principles study: Polyethylene glycol as a promising coating material for Li-S batteries	28
Highly hydrophilic acrylate copolymer supported MIL-160 for air water harvesting	28
An investigation on novel electrolyte materials with scheelite structure for solid oxide fuel cells	27
A wearable zinc-air battery based on an Agar hydrogel electrolyte for stable operation at −30 °C	27
Small anatase TiO2 nanoparticles grown on carbon nanocages as anodes for high performance sodium and lithium ion batteries	27
One-minute ultrasound-assisted synthesis of nanostructured silver particles extracted from Desmodium gangeticum for enhanced photocatalytic degradation of toxic dyes and antibacterial studies	27
Ruthenium nanoparticles supported on carbon oxide nanotubes for electrocatalytic hydrogen evolution in alkaline media	27
Optical, structural and photocatalytic properties of rare earth element Gd3+ doped MgO nanocrystals	26
Gamma radiation formation of sterculia gum-alginate-carbopol hydrogel dressing by grafting method for use in brain drug delivery	26
External electric field induced conformational change and improved stability for series of energetic pentazole anion salts: A theoretical study	26
Study on photoelectric properties of Fe-Co codoped g-C3N4	26
An all-in-one graphene-based ionic actuator with fast switching response	26
Features of optical breakdown of aqueous colloidal solutions of ferric oxide (Fe2O3) nanoparticles occurring on individual or on two closely located nanoparticles	25
Antibacterial and cytotoxic effects of silver nanoparticles fabricated by Eryngium billarderi Delar. Extract	25
GO induced grain-boundary modification in transparent TiO2-GO nanocomposite thin films: Study by DC bias dependent impedance spectroscopy	25
Mechanical and tribological properties related on the texture of TiN films regulated via HiPIMS	25
Preparation a novel 1-pyreneacetic acid functionalized graphene/self-assembled monolayer modified gold electrode to immobilize and study interfacial electron transfer of cytochrome c by electrochemica	25
Enhanced room temperature ammonia sensing using Ti2VC2T double-transition-metal MXenes: experimental and theoretical insights	25
Monometallic heteroleptic complexes of Dy(III) ion incorporating β-diketone and ancillary moieties: Photophysical and electrochemical analyses	25
Effect of pore size on the magnetic properties of emim FeCl4 confined in the pores of SBA-15	25
Evaluation of thermal, dielectric and mechanical behavior of 4-nitrophenol crystal	25
Preparation and characterization of TiO2 thin film electrode for optoelectronic and energy storage Potentials: Effects of Co incorporation	25
Reduced graphene oxide/SrS nanocomposite: Band gap engineering and shift in impedance	24
Flotation performance and mechanism of a novel collector for picromerite: Experimental and DFT study	24
Schmidt decomposition analysis of normal- to local-mode transition in highly excited molecular vibration	24
Fabrication of Ti3+/N/B-TiO2@NGQDs composite photocatalyst with significantly enhanced visible light catalytic activity	24
Spreading and splashing kinetics for impact of nanodroplets on lyophilic nanostructured surfaces	24
Interfacial structures and dissociation reactions of protic ionic liquids on Li metal surface: A combined first-principles and ab initio molecular dynamics investigation	24
Synthesis of nanostructured BaTiO3 films by hydrothermal modification of Ti surfaces using Ba(OH)2 and oleic acid	24
Vibrational wave packet dynamics of H2O+ and H2O by strong-field Fourier transform spectroscopy	24
Comparative study of inhibition mechanism and performance of kinetic hydrate inhibitors: Varying amide group orientation	24
Spectroscopic identifications of structure II hydrate with new large alcohol guest molecule (Cyclopentanemethanol)	24
New infrared spectra of CO2 – Ne: Fundamental for CO2 –22Ne isotopologue, intermolecular bend, and symmetry breaking of the intramolecular CO2 bend	23
Theoretical study of linear and non-linear optical activity in dithienylethene-based photo-switch and its derivatives	23
Graphical abstract TOC	23
Correlation between the specific conductivity and the equivalent conductivity of an individual ion in electrolyte solution	23
Usefulness of higher-order system-size correction for macromolecule diffusion coefficients: A molecular dynamics study	23
Dynamic study of the H + AuH reaction based on a new ground potential energy surface	23
Intermolecular proton transfer assisted 1,4-Michael addition for enediyne conversion to enyne-allene	23
Graphical abstract TOC	23
Insight into the probe BTFMB responses to hydrogen peroxide switching on ESIPT reaction	23
Theoretical study of carbon isotope effects in the nonclassical carbonyl cation CO/[M(CO) ]+ (M = Cu, Ag, Au; n = 1–4)	23
High harmonic generation spectrum of energetic molecule nitromethane	23
Editorial Board	23
Evaluation of electron transport capability of armchair graphene nanoribbons (AGNRs) by calculating exchange interaction between terminally attached radicals	23
Graphical abstract TOC	23
The reciprocal SN2 and SE2 reactions of ammonia borane	22
Understanding chemical coupling in cyclic versus compact water clusters with the Ehrenfest Force	22
The Jarzynski binding free energy can effectively rank ligand-protein affinities in inadequate samplings	22
Label-free tracking of intracellular molecular crowding with cell-cycle progression using Raman microscopy	22
Editorial Board	22
Novel fabrication of Ni/Fe3O4 nanorods with graphene and PANI as additives for enhanced acetone sensing performance at room temperature	22
Carbon induced segregation of Ni atoms in Cu-Ni alloy	22
Editorial Board	22
Lead-free Cs2SnX6 (X = Cl, Br, I) nanocrystals in mesoporous SiO2 with more stable emission from VIS to NIR light	22
Activity control of pH-responsive photosensitizer bis(6-quinolinoxy)P(V)tetrakis(4-chlorophenyl)porphyrin through intramolecular electron transfer	21
Recycled TiO2 from the deactivated SCR catalysts for the CaCO3-TiO2 composite opacifier and its function in the zirconium-free glaze system	21
Li, Na and K storage capacity of a novel 2D graphitic carbon-nitride membrane, C9N4: A computational approach	21
Hole-transporting materials boost optoelectronic performance: Their first application in electrochromic device based on 1,1′-Bis(3-sulfopropyl) viologen	21
Solubility and solvation thermodynamics of glycine, dl-alanine and l-threonine in pure aqueous and aqueous (NH4)2SO4 solution	21
Theoretical prediction of the catalytic efficiency of non-metalated pincer-like phosphorus compounds for the hydrogenation of carbon-monoxide with ammonia-borane	21
Studies of novel benzofuran based chalcone scaffolds: A dual spectroscopic approach as selective hydrazine sensor	21
Auxetic properties of a newly proposed γ-graphyne-like material	20
Co0.85Se nanosheet anchored on carbon fibers as anode materials for high-performance flexible Li-ion batteries	20
Vibrational Ground-State depletion for enhanced resolution sum frequency generation microscopy	20
Computational study of the gas-phase reactions of sulfuric acid with OH(2ΠJ), O(3PJ), Cl(2PJ) and O(1D2) radicals	20
Manipulation of quantum paths in the harmonic emission from periodic potential	20
A metamagnetoelectric view of the linarite PbCuSO4	20
Benchmarking composite methods for thermodynamic properties of nitro, nitrite, and nitrate species relevant to energetic materials	20
Time-dependent Hartree–Fock–Bogoliubov method for molecular systems: An alternative excited-state methodology including static electron correlation	20
Graphical abstract TOC	19

Computational investigation on potential energy surface evolution: The tautomerization from enediyne to enyne-allene	19
Electronic coupling induced by structural deformation and magnetic dopants in dual-metal Janus MoReS3 and WReS3 for hydrogen evolution reaction	19
First-principles investigations on the feasibility of the GQD-PEB/PUB nanocomposites as the sensitizer of DSSC	19
Theoretical insight on the effect of different positional N-substitution on the electronic structures and photophysical properties of five iridium(III) complexes bearing fluorine substituted 2,3′-bipy	19
Theoretical speculation on the chemical reaction activity site and degradation mechanism of chloramphenicol	19
Surface uniformity evaluation method of modified Ag/AgCl ocean electric field electrode based on SVET	19
Contents continued	19
In-situ solution processed zinc Oxide as electron transport layer for High-performance perovskite Light-emitting diodes	19
Contents continued	18
Numerical investigation of effects of particle properties on nucleation process in a sulfuric acid–water vapor mixture: Homogeneous versus heterogeneous	18
CO2-NH3 dimers: Dominance of π-hole driven tetrel bonding over hydrogen bonding	18
Contents continued	18
Pulsed response theory prediction of ZnO nanocluster polarizabilities: A benchmark study	18
Contents continued	18
Storing and releasing Mg by C12 carbon ring	18
Preparation and properties of Al3+-doped BiVO4 semiconductor photocatalyst	18
Correlated dipolar and dihedral fluctuations in a protein	18
Editorial Board	18
Understanding the basis of G140S-Q148H double mutation induced drug resistance in HIV-1 integrase using molecular dynamics simulation	17
Obituary for David Buckingham (1930–2021)	17
Synthesis, structural, optical and dielectric characterization of Y1-xSrxCuO3 nanoceramics	17
Graphical abstract TOC	17
Critical stability of spatially confined Zee system	17
Evaluating and understanding the affinity of metal ions to water and ammonia using density functional theory calculation	17
Contents continued	17
1-Alkyl-3-methylimidazolium belong to superalkalis	17
Visualization of the sequence of changes in the full wavenumber range by two-dimensional correlation spectroscopy	17
Editorial Board	17
Contents continued	17
Graphical abstract TOC	17
An U.V visible absorption study of the preferential solvation of 4-nitropyridine N-oxide in alcohol-water binary mixture	17
Preparation of C-S-H-PCE composites using an impinging stream reactor	17
Impedance behaviors under high pressure for DyFeO3 orthoferrite	17
Contents continued	17
Switching the type of redox activity of colloidal nanoceria by Re3+ (Re = Y, Eu, Tb) doping	17
The inhibition mechanism of quercetin targeting β-Lactamases OXA-98 based on molecular dynamics simulation	17
Gas-phase reaction process of water activated by bare and Oxo-Ligated protactinium ions	17
Editorial Board	17
Editorial Board	17
Intramolecular interaction between sidechains in intact Trp-cage miniprotein(TC5b)	16
Multi-path effect in population transfer dynamics of the photoassociation of hot Mg atoms by a femtosecond laser pulse	16
Complete rotational assignment of the (0,0) vibrational band of the A1Π–X1Σ+ transition of carbon monosulfide	16
PEG effects on excitonic properties of LH2 from Rhodobacter sphaeroides 2.4.1 in different environments	16
X(CH3)+1+ superalkali cations (X = F, O and N) with methyl ligands	16
Time-dependent wave packet dynamics study of non-adiabatic Li(2p) + HD → LiH/LiD + D/H reaction in a diabatic representation	16
Effect of NH4+ and SO42− ions on the solubility and solvation thermodynamics of l-proline at different temperatures	16
Generation of high-order single harmonics by using chirp waveform control	16
On the origin of the high-temperature desorption of subsurface hydrogen from Ni (1 1 0)	16
Design strategy for blue thermally activated delayed fluorescence: Position and methyl substitutions	16
Metal-organic framework derived hierarchical ZnO nanosheets/CdS composites for high photocatalytic activity under solar radiation	16
Lineshape analysis of concentrated perchlorate anion aqueous solution with coherence exchange model incorporating multiple bath modes	16
Editorial Board	16
Ab initio model of choice for kinetics of OH-addition to CF2=CFCl	16
Theoretical study on autocatalytic reaction in thermal decomposition of nitromethane	16
Molecular mechanism and regulation of neurovascular coupling in the human brain: The influence of thermoheliox	16
Graphical abstract TOC	16
Contents Continued	16
Transformation growth of nanoflower-like GO-ZnO as an active site platform for H2S sensors	16
Carbon dioxide storage and separation using all-boron B38 fullerene: DFT calculations	16
Graphical abstract TOC	16
Structural, thermal and electrical analysis of Tb–Gd–Sm co–doped Bi2O3–based solid solutions for intermediate–temperature solid oxide fuel cells (IT–SOFCs)	15
Electrical transport and magnetic properties of the triangular-lattice compound Zr	15
One-pot, facile and microwave-assisted timesaving-synthesis of Co3O4@CuO nanocomposite for enhanced energy-storage application	15
Electrochemical properties of mechanically milled Ni-20Cr for H2 oxidation in alkaline fuel cells	15
Graphical abstract TOC	15
Theoretical study of excited state intramolecular proton transfer behavior for 2-phenyl,3- hydroxybenzo[g]quinolones and its derivative in the aprotic and protic solvents	15
Investigation of Ce-based buffer layers on electrochemical performance of YSZ-based symmetric solid oxide fuel cells	15
Temperature dependent aluminum induced crystallization of amorphous germanium thin films	15
Determination of geometrical structure of CCl3+ by trapped-ion electron diffraction	15
Multiple dispensing and photo-thermal reduction of graphene oxide solution for line patterning	15
Annealing effect on thermoelectric characteristics of Spin-coated Cu2Se nanoparticle thin films	15
Can ionic effects induce α-sheet conformation of Peptides?	15
Contents continued	15
Graphical abstract TOC	15
Absolute dissociation cross sections for D2 dissociation on Pt steps	15
Theoretical re-investigation on the N–N bond breaking of N2O+ cations in the A2Σ+ and B2Π states at the CASPT2 level	15
MoS2/FeS2 nanocomposite thin film: Structural, morphological, compositional, electrical and photodetection properties	14
Solvated C70 single crystals for organic field effect transistors	14
Strain-controlled electrical transport performance of epitaxial LaNiO3 films with Sr3Al2O6 buffer layer	14
SO2 capture by tricyanomethanide ionic liquids: Unraveling anion-gas interactions by resonance Raman spectroscopy	14
Correlation effects close to the ground state critical charge of the two-electron atom	14
Graphical abstract TOC	14
Growth of Y3Fe5O12-BaFe12O19 nanocomposite film with high remanence ratio for its exchange spring coupling behavior	14
Photoionization energetics and dissociation pathways of hydroperoxyethyl formate produced in the reaction of CH3CHOO + formic acid	14
The ground state van der Waals potentials of Cd-RG systems	14
Optical characterization of SnS nanowires by chemical vapor deposition method: A combined experimental and DFT study	14
Probing nanostructures under irradiation: Developing a charged particle induced luminescence based chemical sensing methodology	14
Prediction of light absorption properties of organic dyes using machine learning technology	14
Improved indicator algorithms for tracking a hydrated proton as a local structural defect in Grotthuss diffusion in aqueous solutions	14
Photo-electrochemical performance of Cu2ZnSnS4 thin films prepared via successive ionic layer adsorption and reaction method	14
Theoretical designing of small molecule donors for organic solar cells: Analyzing the effect of molecular polarity through structural engineering at terminal position	14
Surface passivation decoration of amorphous cobalt silicate on molybdenum-doped bismuth vanadate for efficient photoelectrochemical water oxidation	14
Observation of spectacular hysteresis in Poly(methyl methacrylate) thin Films: Studies on charge storage properties	14
Field-Stepwise-Swept Solid-State 35Cl NMR and NQR of trichloroisocyanuric acid	14
Factor analysis method for fluorescence excitation emission matrix	14