Chemical Physics Letters

Article	Citations
Laser induced hydrogen emission from ethanol with dispersed graphene particles	109
Dispersion energy effects on oxygen interaction with cesiated molybdenum surfaces	82
Theoretical insights into the formation of oxygen activation sites with the affection of protein microenvironment in Flavin-Dependent monooxygenases MsuD	82
Graphical abstract TOC	82
Influence of the adsorption effect of graphene quantum dot on the photophysical properties and multiple antioxidant processes of gallic acid	78
Graphical abstract TOC	76
Pd and Pd-B modified g-CN monolayer as innovative sensor and scavenger for CO, NO2, C2H2 and C2H4: A DFT study	76
Enhanced carriers mobility of Te atomic chain encapsulated in nanotubes	76
Plasmon-induced high magnetic circular dichroism (MCD) activity of intrinsically metallic rhenium trioxide (ReO3) nanoparticles in the visible region	74
Antibacterial potential of dicyanomethylene-dihydrofuran-based fluorophores: In vitro evaluation and in silico molecular docking studies	70
Ultrafast switching of photochromic oxazine: A theoretical explanation	69
The hybrid lamella-cylinder structure self-assembled from AB-type multiblock copolymer	68
Compact Gaussian basis sets for stochastic DFT calculations	67
The influence of Zr, Hf, Ti and Sc on the lattice vibration, mechanical, tensile stress-strain, electronic and optical properties of Al4C3 from first-principles calculations	67
Yttrium oxide decoration facilitated optimization of n-type skutterudites for enhanced thermoelectric performance	65
Enhanced hydrogen storage in K and Na decorated DHP-graphene monolayer: DFT and GCMC study	65
Extension of the active-orbital-based and adaptive CC(P;	62
Effect of frequency chirp on RYDMR spectrum in AWG-RYDMR system at low magnetic field	61
Computational insights into two-photon absorption of centrosymmetric organoboron complexes	61
Hydrothermal synthesis of spherical g-C3N4 and CdS composite photocatalyst with enhanced visible light photocatalytic activity	57
In silico studies on stilbenolignan analogues as SARS-CoV-2 Mpro inhibitors	56
Photocatalytic response of CuCdS2 nanoparticles under solar irradiation against degradation of Methylene Blue dye	56
Theoretical re-investigation on the N–N bond breaking of N2O+ cations in the A2Σ+ and B2Π states at the CASPT2 level	56
Study on self-healing performance of microcracks in SBS/waste rubber powder composite-modified asphalt based on molecular dynamics simulation	56
Adsorption and sensing of dissolved gases in transformer oil by Ni-modified h-BN monolayer: A DFT study	55

Theoretical study of the natural active structure of the Fe-SSZ-13 zeolite and its reactivity toward the methane to methanol oxidation reaction	54
Adsorption mechanism of polyacrylamide on kaolinite surface in the presence of Ca2+: Insights from DFT calculation	53
Polyaniline/activated carbon/copper ferrite (PANI/AC/CuF) based ternary composite as an efficient electrode material for supercapacitor	52
Solvent engineering in inkjet-printed perovskite solar cells	52
Contents continued	51
Photodeposition of Fe2O3 on CdS with high dispersion for efficient decomposing tetracycline	51
Theoretical evaluation of boron carbide nanotubes as non-enzymatic glucose sensors	47
Linear and quadratic response TDDFT methods for the excited-state absorption in oligofluorenes	46
Graphical abstract TOC	46
Editorial Board	45
Helicene adsorption on graphene, hexagonal boron nitride, graphane, and fluorographane	44
Tiling a molecule: Is partially hydrogenated graphene planar infinite benzene?	44
Benzodithiophene-based Acceptor-Donor-Acceptor-type compounds for highly efficient organic photovoltaic cells	43
Synergistic effect of surfactant and silica nanoflowers support on CO2 capture from simulated flue gas by solid amine adsorbents	43
Atomic-scale insights into the electrochemical mechanisms of aluminum-sulfur batteries: A first-principles study of Al-S clusters on graphene	43
GO induced grain-boundary modification in transparent TiO2-GO nanocomposite thin films: Study by DC bias dependent impedance spectroscopy	43
Novel high dielectric polymer composites with BaTiO3 co-doped by Nb2O5 and Co3O4	42
Theoretical prediction of SbP3 monolayer as anode material for lithium-ion battery applications	42
Decomposition properties of two phase immersion cooling medium C6F12O: A computational study	41
Screen-printed electrode modified by Au/NH2-MIL-125(Ti) composite for electrochemical sensing performance of gallic acid in green tea and urine samples	41
Photodesorption efficiency of OH radical on the ice surface in the wavelength range from ultraviolet to visible	40
First-principles study: Polyethylene glycol as a promising coating material for Li-S batteries	40
Stochastic numerical computing for entropy optimized of Darcy-Forchheimer nanofluid flow: Levenberg Marquardt Algorithm	40
Theoretical investigation of supramolecular hydrogen-bonded choline chloride-based deep eutectic solvents using density functional theory	40
Effects of the electron-beam-induced modification of g-C3N4 on its performance in photocatalytic organic dye decomposition	39
Editorial Board	39
To study structural morphological and ferromagnetic behaviour of Sn1−Mn O2 thin films	39
Pre-post redox electron transfer regioselectivity at the alanine modified nano graphene electrode interface	38
Contents continued	38
A novel organic-inorganic ionic cocrystal - piperazine-1,4-diium tetrachloridocuprate(II) dihydrate delivering efficient optical limiting	38
Stoichiometric manipulation to enhance the thermoelectric and mechanical performance of Ag2Se1+x	37
Quantum dynamical study on 15N ＋ 14N14N isotope exchange reactions at high energies	37
Graphical abstract TOC	36
Thermodynamics of multipolar Kihara fluids. Results from Monte Carlo simulations and molecular discrete perturbation theory	36
Manipulating the electronic and spintronic properties in PtS2/MoTe2 heterostructure with strain	35
Design of cross-linked hard carbon with high initial coulombic efficiency for sodium-ion batteries anode	35
A new perspective on the photochromism and polysulfide radical changes in sodalite	34
Highly selective interconversion of quinoxaline and 1,2,3,4-tetrahydroquinoxaline over a spinel CuCo2O4 electrocatalyst supported by Ni foam	34
Boron nitride graphite intercalated with carbon-boron-nitride fullerenes for enhanced hydrogen storage	33
Addition of CuO to form CuO/TiO2 and CuO/ZnO heterojunctions for photocatalytic CO2 conversion to methanol	33
Graphical abstract TOC	33
Investigation on the Gas-Phase reaction of OH radicals with p-Toluidine	33
Highly hydrophilic acrylate copolymer supported MIL-160 for air water harvesting	33
Synthesis, optical spectroscopy and laser potential of 2,4,6-triphenylpyrylium chloride	32
An investigation on novel electrolyte materials with scheelite structure for solid oxide fuel cells	32
A wearable zinc-air battery based on an Agar hydrogel electrolyte for stable operation at −30 °C	32
Small anatase TiO2 nanoparticles grown on carbon nanocages as anodes for high performance sodium and lithium ion batteries	32
Gamma radiation formation of sterculia gum-alginate-carbopol hydrogel dressing by grafting method for use in brain drug delivery	31
Study on photoelectric properties of Fe-Co codoped g-C3N4	31
An all-in-one graphene-based ionic actuator with fast switching response	30

Diffusion/adsorption/dissolution coupling process of methane gas in kerogen nano-slit: Molecular simulation and a chemical potential-based mass transfer model	30
TiO2 nanofluid infused nanocoating for long-term anti-corrosion	30
Impact of entropy analysis and radiation on transportation of MHD advance nanofluid in porous surface using Darcy-Forchheimer model	29
Mitigation effect of novel bipyrazole ligand and its copper complex on the corrosion behavior of steel in HCl: Combined experimental and computational studies	29
Spectroscopic identifications of structure II hydrate with new large alcohol guest molecule (Cyclopentanemethanol)	29
High efficiency hydrogen production with visible light layered MgAl-LDH coupled with CoSx	29
N-doped porous carbon prepared from filter paper for CO2 capture	29
Calculation of electric field gradients for CdI2 in the gas phase using BOMD simulations	28
Kinetics of the reaction of chloromethane with cyano radical	28
Facile fabrication of Zn3In2S6@SnS2 3D heterostructure for efficient visible-light photocatalytic hydrogen evolution	28
Antibacterial and cytotoxic effects of silver nanoparticles fabricated by Eryngium billarderi Delar. Extract	28
Prediction of vibrational energy levels for the CO molecule and 7Li2 dimer	28
Facile electrodeposition route for the fabrication of Ni/Ni(OH)2 nanocomposite films with different supporting electrolytes and their electrochemical properties	28
Enhanced visible light-driven photocatalytic destruction of decontaminants over Bi2O3/BiVO4 heterojunctions with rich oxygen vacancies	28
Graphical abstract TOC	28
Interplay of interactions for different pathways of the fractal aggregation of nanoparticles	28
Structures and spectroscopic properties of K+(H2O)n with n = 1–10 clusters based on density functional theory	28
Contents continued	28
Cooperative strengthening of the halogen bond in cyclic clusters of iodine monofluoride, (IF)n (n = 3–8): From a closed-shell interaction, F-I…F, to a symmetric partly covalent interaction, F…I…F	28
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	28
First-principles calculation of influence of biaxial strain on the electronic structure and optical properties of ZnSe/InSe van der waals heterojunction	28
Substrate roughness influence on the order of nanografted Self-Assembled Monolayers	28
Free ionic rotators on crystal lattice points – Structures of ionic plastic crystals	28
Relevance of SOMO-HOMO inversion in the antioxidant activity of MgSO4- OH radical complex: A theoretical insight	27
Fabrication of Ti3+/N/B-TiO2@NGQDs composite photocatalyst with significantly enhanced visible light catalytic activity	27
Preparation and characterization of TiO2 thin film electrode for optoelectronic and energy storage Potentials: Effects of Co incorporation	27
Editorial Board	27
Vibrational wave packet dynamics of H2O+ and H2O by strong-field Fourier transform spectroscopy	27
Graphical abstract TOC	26
Theoretical study of linear and non-linear optical activity in dithienylethene-based photo-switch and its derivatives	26
Schmidt decomposition analysis of normal- to local-mode transition in highly excited molecular vibration	26
Graphical abstract TOC	26
High harmonic generation spectrum of energetic molecule nitromethane	26
Spreading and splashing kinetics for impact of nanodroplets on lyophilic nanostructured surfaces	26
Theoretical study of carbon isotope effects in the nonclassical carbonyl cation CO/[M(CO) ]+ (M = Cu, Ag, Au; n = 1–4)	26
Editorial Board	26
Dynamic study of the H + AuH reaction based on a new ground potential energy surface	26
Graphical abstract TOC	25
Correlation between the specific conductivity and the equivalent conductivity of an individual ion in electrolyte solution	25
Editorial Board	25
Insight into the probe BTFMB responses to hydrogen peroxide switching on ESIPT reaction	25
The Jarzynski binding free energy can effectively rank ligand-protein affinities in inadequate samplings	25
Editorial Board	25
Novel fabrication of Ni/Fe3O4 nanorods with graphene and PANI as additives for enhanced acetone sensing performance at room temperature	25
Li, Na and K storage capacity of a novel 2D graphitic carbon-nitride membrane, C9N4: A computational approach	24
Auxetic properties of a newly proposed γ-graphyne-like material	24
Electronic coupling induced by structural deformation and magnetic dopants in dual-metal Janus MoReS3 and WReS3 for hydrogen evolution reaction	24
Activity control of pH-responsive photosensitizer bis(6-quinolinoxy)P(V)tetrakis(4-chlorophenyl)porphyrin through intramolecular electron transfer	24
Benchmarking composite methods for thermodynamic properties of nitro, nitrite, and nitrate species relevant to energetic materials	24
In-situ solution processed zinc Oxide as electron transport layer for High-performance perovskite Light-emitting diodes	24
Solubility and solvation thermodynamics of glycine, dl-alanine and l-threonine in pure aqueous and aqueous (NH4)2SO4 solution	24
Vibrational Ground-State depletion for enhanced resolution sum frequency generation microscopy	24
A metamagnetoelectric view of the linarite PbCuSO4	24
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	23
Contents continued	23
Understanding the basis of G140S-Q148H double mutation induced drug resistance in HIV-1 integrase using molecular dynamics simulation	23
Editorial Board	23
Contents continued	23
Contents continued	23
Editorial Board	23
Editorial Board	23
Contents continued	23
Graphical abstract TOC	23
Correlated dipolar and dihedral fluctuations in a protein	23
Contents continued	23
Contents continued	23
Intramolecular interaction between sidechains in intact Trp-cage miniprotein(TC5b)	22
Editorial Board	22
Contents continued	22
An U.V visible absorption study of the preferential solvation of 4-nitropyridine N-oxide in alcohol-water binary mixture	22
The inhibition mechanism of quercetin targeting β-Lactamases OXA-98 based on molecular dynamics simulation	22
Synthesis, structural, optical and dielectric characterization of Y1-xSrxCuO3 nanoceramics	22
Obituary for David Buckingham (1930–2021)	22
Graphical abstract TOC	22
On the origin of the high-temperature desorption of subsurface hydrogen from Ni (1 1 0)	21
Graphical abstract TOC	21
Transformation growth of nanoflower-like GO-ZnO as an active site platform for H2S sensors	21
Molecular mechanism and regulation of neurovascular coupling in the human brain: The influence of thermoheliox	21
Graphical abstract TOC	21
Editorial Board	21

Generation of high-order single harmonics by using chirp waveform control	21
Metal-organic framework derived hierarchical ZnO nanosheets/CdS composites for high photocatalytic activity under solar radiation	21
Contents Continued	21
Electrochemical properties of mechanically milled Ni-20Cr for H2 oxidation in alkaline fuel cells	20
Contents continued	20
MoS2/FeS2 nanocomposite thin film: Structural, morphological, compositional, electrical and photodetection properties	20
Carbon dioxide storage and separation using all-boron B38 fullerene: DFT calculations	20
Graphical abstract TOC	20
Can ionic effects induce α-sheet conformation of Peptides?	20
Theoretical studies of calixarene derivatives as receptors for transition metals	20
Ab initio model of choice for kinetics of OH-addition to CF2=CFCl	20
Graphical abstract TOC	20
Structural, thermal and electrical analysis of Tb–Gd–Sm co–doped Bi2O3–based solid solutions for intermediate–temperature solid oxide fuel cells (IT–SOFCs)	20
First-principles calculations of the AlN/Ti interface properties	19
Thermodynamic model of phase transitions induced by cis-trans thermal- and photo-isomerization of azobenzenes	19
Optical characterization of SnS nanowires by chemical vapor deposition method: A combined experimental and DFT study	19
Photoionization energetics and dissociation pathways of hydroperoxyethyl formate produced in the reaction of CH3CHOO + formic acid	19
Graphical abstract TOC	19
Long-range substituent effect on the TICT process of a fluorescent probe for reactive oxidative species	19
Enhancing the performance of Quasi-2D perovskite blue light emitting diodes via a WS2 energy matching layer	19
Observation of spectacular hysteresis in Poly(methyl methacrylate) thin Films: Studies on charge storage properties	19
Surface passivation decoration of amorphous cobalt silicate on molybdenum-doped bismuth vanadate for efficient photoelectrochemical water oxidation	19
Prediction of light absorption properties of organic dyes using machine learning technology	19
Contents continued	19
Low-temperature and high-pressure phase transitions in 1-decyl-3-methylimidazolium nitrate ionic liquid	19
Electrospun nano-Ru doped carbon nanofibers for efficient alkaline hydrogen evolution reaction	19
Exploring the kinetics and mechanism of C2F5C(O)CF(CF3)2 reaction with hydrogen radical	19
Graphical abstract TOC	18
Graphical abstract TOC	18
Excellent photocatalytic activity of Ag2O loaded ZnO/NiO nanocomposites in sun-light and their biological applications	18
Enhanced single-photon double ionization near threshold of substituted benzenes by synchrotron radiation	18
Rate constant of the reaction of F atoms with methane over the temperature range 220–960 K	18
Theoretical study on the quick thermal decomposition pathways for MTNI(1-Methyl-2,4,5-Trinitroimidazole)	18
In silico investigation of potential small molecule inhibitors of the SARS-CoV-2 nsp10-nsp16 methyltransferase complex	18
Contents continued	18
Chemical reaction impact in dual diffusive non-Newtonian liquid featuring variable fluid thermo-solutal attributes	18
Facile synthesis of carbon dots with blue-emitting for fluorescence determination of alizarin yellow R and temperature	18
Simple preparation of Si@C composite and its improved lithium storage performance	18
Real-space structural characterization of benzene monolayer on graphite (0001) surface investigated by low-temperature scanning tunneling microscopy	18
Hydrogen diffusion on and into the hydrogen-covered Pd(1 0 0) surfaces from first-principles	18
Time-dependent Hartree–Fock–Bogoliubov method for molecular systems: An alternative excited-state methodology including static electron correlation	18
Graphical abstract TOC	18
Graphical abstract TOC	18
Formation of sunken hexagonal TiO2 nanotube-clusters in sol electrolyte	17
Facile synthesis of SiO /C as high-performance anodes for lithium-ion batteries	17
Hydrogen/deuterium exchange in 1-alkyl-3-methylimidazolium-based water and methanol solutions	17
Editorial Board	17
The reactivity of methanimine radical cation (H2CNH•+) and its isomer aminomethylene (HCNH2•+) with C2H4	17
Deep eutectic solvents: A structural point of view on the role of the anion	17
Optical, structural and photocatalytic properties of rare earth element Gd3+ doped MgO nanocrystals	17
Predicting the solubility of elemental sulfur in hydrogen sulfide through a molecular dynamics approach	17
Graphical abstract TOC	17
Relativistic multimode Jahn-Teller and pseudo-Jahn-Teller effects in tetrahedral systems	17
Preparation, characterization, and electrochemical properties of PEO/PVDF blend films	17
Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes	17
Theoretical study of dissolved gas molecules in transformer oil adsorbed on Agn (n = 1–3) cluster doped PtO2 monolayer	17
Doping effect of Cu (II) in the adsorption of CrO42- by the Fe3O4 (1 1 1) surface: A theoretical study	17
Electrochemical synthesis and property characterisation of graphene oxide using water as electrolyte	17
Enhanced photo-Fenton activity of γ-Fe2O3/Bent modified with BiVO4 under visible light	17
Hydration structures of barium ions: Ab initio molecular dynamics simulations using the SCAN meta-GGA density functional and EXAFS spectroscopy studies	17
Amorphous TiO2 doped with carbon for visible light photocatalytic oxidation of elemental mercury	17
Synthesis of PI/ZIF-8 aerogel with hierarchical porous structure for enhanced CO2 capture performance	17
Graphical abstract TOC	17
Impedance spectroscopy and conduction mechanism in La0.8Pb0.2Fe0.75Mg0.25O3 perovskite	17
Linear and cyclic (HCN)n	16
Ultrafast nonadiabatic photoisomerization dynamics study of molecular motor based on the synthetic indanylidene-ppyrrolinium frameworks	16
Graphical abstract TOC	16
Oscillating electric field accelerating CO2 breaking through water bridge and enhancing oil recovery in shale: Insight from molecular perspective	16
Exploring the potential of nanoporous amorphous graphene as a reverse osmosis membrane: Insights from molecular dynamics simulations	16
Does the basicity of phosphoryl oxygen change with alkyl chain length in phosphate ligands?	16
Graphical abstract TOC	16
Editorial Board	16
A metallic CP3 monolayer with very high absorption coefficients for visible light and as the CO2 absorbent	16
Nb-doped PtS2 monolayer for detection of C2H2 and C2H4 in on-load tap-changer of the oil-immersed transformers: A first-principles study	16
Analysis of entropy generation of a chemically reactive nanofluid by using Joule heating effect for the Blasius flow on a curved surface	16
First report on effect of freezing of charge carriers on conductivity of CoxZn1−xS ternary semiconductor compounds at low temperatures	16
Influence of the co-doping and line-doping on the quantum capacitance of stanene for supercapacitor electrodes	16
A novel hydroxyapatite-based hollow microsphere nanocomposite for copper ion adsorption	16
Structural differences of Cu-Pd clusters with three potential parameters	16
Recovery of synthetic copper ions by activated carbon from an industrial plastic PVC waste: Equilibrium, dynamic, kinetic and thermodynamic studies	16
Association of atomic clusters and free volume with the viscosity of Fe-C melts	16
Chemically reactive water-based carbon nanotubes flow saturated in Darcy-Forchheimer porous media coupled with entropy generation	16
Pulsed response theory prediction of ZnO nanocluster polarizabilities: A benchmark study	15
Features of optical breakdown of aqueous colloidal solutions of ferric oxide (Fe2O3) nanoparticles occurring on individual or on two closely located nanoparticles	15
Rapid melting and revitrification as an approach to microsecond time-resolved cryo-electron microscopy	15
DFT investigation of the solid-state properties and Hirshfeld surface analysis of antidiabetic drugs: Acetohexamide and Tolazamide	15
SnO2-MoO2 nanoparticles coated on graphene oxide as a high-capacity, high-speed, long-life lithium-ion battery anode	15
Temperature dependent aluminum induced crystallization of amorphous germanium thin films	15
1-Alkyl-3-methylimidazolium belong to superalkalis	15
Label-free tracking of intracellular molecular crowding with cell-cycle progression using Raman microscopy	15
Green synthesis of silver nanoparticles using Kalanchoe pinnata leaves (life plant) and their antibacterial and photocatalytic activities	15
New infrared spectra of CO2 – Ne: Fundamental for CO2 –22Ne isotopologue, intermolecular bend, and symmetry breaking of the intramolecular CO2 bend	15
External electric field induced conformational change and improved stability for series of energetic pentazole anion salts: A theoretical study	15
The stacking induced organic room temperature phosphorescence: A compact weak interaction mechanism	15
Pristine and vacancy defective boron nitride nanotubes absorb deep eutectic solvents	15