Chemical Physics

Article	Citations
Au nanostructures with controllable morphology in porous anodic aluminum oxide templates	56
Graphical abstract TOC	52
Cross-linkable fluorene-based hole transporting materials for perovskite solar cells	49
Evolution of crystalline misorientations in polycrystalline samples of pure ice	41
Thiapillar[5]arenes: Structures, Properties, and Host-Guest chemistry	39
Strain induced modification in thermal properties of monolayer 1T-HfS2 and HfS2/HfSe2 heterojunction	35
3d transition metal anchored boron nitride edge for CO2 reduction reaction: A DFT study	34
Pentagonal bipyramid-shaped REGe6− (RE = Sc, Y, La, Ce, Pr, Nd, Pm, Sm, and Eu) clusters with adjustable magnetic moments	32
Could organoaluminium complexes act as prominent TADF emitters for designing efficient diode devices? A DFT/TDA simulation study	32
First-principles calculation of the tunable electronic and optical properties of the BP/ZrS2 heterojunction	32
Understanding the alkali fusion activation mechanism of quartz treated by sodium hydroxide at atomic level	30
Comment on: “Theoretical prediction of molar entropy of modified shifted Morse potential for gaseous molecules”	30
A novel eco-friendly depressant Scutellaria Baicalensis Extract SBE and its performance on flotation separation of chalcopyrite from sphalerite: A combined experimental and mechanism investigation	28
Phase stability and comparative systemic analysis of Cs2AlAgI6 for optical and thermoelectric applications within DFT framework	27
Comment on “Relativistic spinless energies and thermodynamic properties of sodium dimer molecule”	27
Exploring modeling techniques for predicting band gaps of Doped-ZnO: A Machine learning approach	26
Contents continued	26
Ground state properties of the screened helium atom under harmonic confinement	25
Semi-empirical linear correlation between surface tension and thermodynamics properties of liquids and vapours	25
Investigation to the impact of mutual interactions between CdS sensitized TiO2 and integrated Hemoglobin on the catalysis of H2O2 Electro-reduction	25
Insights into the influence mechanism of Mg2+ doping on hydration activity of kaolinite surface: A DFT calculation	25
Performance analysis of activation functions in molecular property prediction using Message Passing Graph Neural Networks	25
Spreading probability distribution and increase of entropy due to coherent quantum dynamics: Proof-of-principle for a model molecular boron rotor	25
Graphical abstract TOC	24
Y3+ doping induced phase segregation and its influence on luminescence of SrLaGa3O7: Mn4+	24

Investigation of [CHCl3-CH3OH] complex using matrix-isolation IR spectroscopy and quantum chemical calculation: Evidence of hydrogen- and halogen-bonding interaction	23
First-principles calculations to investigate electronic properties of ZnO/PtSSe van der Waals heterostructure: Effects of vertical strain and electric field	23
Photocathode and optical properties of two types tetragonal siligraphene (t-Si3C5)	23
π–π interactions between benzene and graphene by means of large-scale DFT-D4 calculations	22
Investigation of CsBr:BiBr3 precursor ratio concentration on cesium bismuth bromide perovskite formation	22
Graphical abstract TOC	22
The rate constant for the automerization of vinyl radical: A theoretical approach using the Complete Active Space Self Consistent Field method	22
Editorial Board	21
CeO2 nanosheets for high performance aqueous battery systems	20
Unlocking the potential of borophene nanoribbons for efficient hydrogen storage	19
Polymorphs of 2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetic acid (Diclofenac): Differences from crystallography, Hirshfeld surface, QTAIM and NCIPlots	19
Exploring superior photocatalytic behaviour of novel 2D/1D-NiFe2O4/Bi2O4 hybrid photocatalyst for efficacious degradation of methylene blue	19
Discrimination of hydration states of hydrated salts using terahertz time-domain spectroscopy	19
Graphical abstract TOC	18
ZIF-8 derived ZnFe2O4 nanoparticles as a high-performance anode material for lithium-ion batteries	18
Band gap analysis and correlation with glass structure in phosphate glasses melted with various allotropes of carbon	18
Experimental and computational study on antioxidant activity and molecular properties of novel ferrocenyl Schiff bases	18
Sm-SrAl2O4 Nanomaterial: Intensive Orange-red component for white LED, Latent finger Print, and anti-counterfeiting applications	18
Surface-active ionic liquids as drug carriers: A physico-chemical study	18
Concentration dependence of microstructural evolution of Zr-Pt liquid alloys: A molecular dynamics study	18
Field-free molecular orientation induced by a four-color laser pulse	17
Contends continued	17
Contents continued	16
Spectroscopic, X-ray, mechanistic and DFT studies on formation of novel benzoimidazole-4-ones from cyclohexenyl carbothioamides	16
Guest-induced structural phase transformations of the multicomponent network at liquid/solid interfaces	16
A revisit of the vapor–liquid interface of the Lennard-Jones fluid	16
Editorial Board	15
Editorial Board	15
Characterization of CZO thin films prepared by Sol – Gel dip coating technique with varied concentrations and annealed at different temperatures	15
Editorial Board	15
An experimental and theoretical exploration of the impact of co-solvent on the micellization behaviour of ionic surfactants	15
The role of activation enthalpy modeled with a modified Arrhenius equation in a variant of a minimal bromate oscillator for temperatures changes	15
First principle molecular dynamics of hydroxyl radical induced oxidation of guanine and 2′-deoxyguanosine 5′-monophosphate in a cluster of water molecules	14
Editorial Board	14
Janus In2SeTe for photovoltaic device applications from first-principles study	14
Quantum calculations for the abstraction and exchange channels of the H + SH+(v0 = 0, j0 = 0) reaction	14
Graphical abstract TOC	14
A computational prediction of a novel quasi hexagonal Al2SSi semiconductor monolayer	14
Higher-order harmonics generation based on near-field scattered laser pulse in Au-Si core-shell nanospheres	14
content continued	13
Graphical abstract TOC	13
Magnetic and electronic properties of Zn-Ni ferrites: First principle calculations, mean-field theory, high-temperature series expansions and Monte Carlo study	13
Finite element method for atoms	13
Graphical abstract TOC	13
Negative thermal expansion of a disordered native protein	12
Contents continued	12
Graphical abstract TOC	12
Excitonic model and circular dichroism spectrum of bacteriorhodopsin	12
Graphical abstract TOC	12
First-principles calculations to investigate static and dynamic stability, electronic, optical and thermoelectric of Zr2TiSi Heuslerene	12

Editorial Board	12
First-principles study of physical properties of Zn1-xCdxTe, Zn1-xHgxTe, and Cd1-xHgxTe ternary alloys	12
Contents continued	12
Contents continued	12
SnAu clusters as detectors of CO and NO gases: A DFT study	12
Contents continued	12
Integrated in silico-in vitro molecular modeling and design of halogenated phenylalanine-containing antihypertensive peptide inhibitors with halogen bonds to target human angiotensin-I-converting enzy	12
Rotational tunneling in molecular crystals revisited: Realization of pocket states	11
Contents continued	11
Graphical abstract TOC	11
An insight into interchain charge transfer through a photophysical study of purified conjugated nanoparticles system	11
Graphical abstract TOC	11
BH6+: Revisiting borohydride cation with negatively charged boron and its possible implications for hydrogen storage	11
Editorial Board	11
Graphical abstract TOC	11
Sensitive sensing platform based on NiO and NiO-Ni nanoparticles for electrochemical determination of Metronidazole	11
Graphical abstract TOC	11
Feature-rich electronic and magnetic properties in silicene monolayer induced by nitrogenation: A first-principles study	11
A model of pre-reaction complexes	11
Tissue evolution of Al0.67Cu0.33 alloy during melting and solidification by molecular dynamics simulation	11
First-principles calculations to investigate impact of doping by chalcogen elements on the electronic, structural, and optical properties of SrTiO3 compounds	11
Monoclinic mC28 carbon: A sp2-sp3 hybridized carbon allotrope with superhard and metallic properties	11
Graphical abstract TOC Continued	11
The effects and mechanism of the magnetic field on the hydrogen abstraction reaction of benzophenone and isopropanol	11
Spectroscopic and molecular docking approach of the interaction of vitamins with human serum transferrin	11
The shift of excitation spectra at blue edge of emission (BEEmS) as a new methodology to probe heterogeneity	11
Electrical conductivity of stevia rebaudiana-surfactant mixture aqueous solution: Roles of temperature and sugar substitute concentration	11
Choline chloride-Urea based deep eutectic Solvent: Characterization, interfacial behavior and Synergism in binary (surfactant) systems	11
Binding of SARS-COV-2 (COVID-19) and SARS-COV to human ACE2: Identifying binding sites and consequences on ACE2 stiffness	10
Revealing the new structure of B8N8 nanocage and comparison of hydrogen storage capacity	10
Theoretical study on Fe2C MXene as electrode material for secondary battery	10
Study of thermoelectric, electronic, thermo-elastic and thermodynamic properties of LiYN (Y = Mg and Ca) half Heusler semiconductors at high-temperature	10
Electronic structures and optical properties of BiOBr/BiOI heterojunction with an oxygen vacancy	10
Non-adiabatic interactions in H+	10
Vertical stacking approach for tailoring electronic and optical properties of ultrathin two-dimensional vdW heterostructures of P-MAB (M=Ti, Zr, Hf; A=S, B=Se)	10
Reactions of OH and OD radicals with ethanethiol and diethylsulfide: Branching ratio and vibrational energy disposal for the product water molecules	10
Identifying stable Nb-O clusters using evolutionary algorithm and DFT: A foundation for machine learning potentials	10
Graphical abstract TOC	10
Nernst slope and the constant surface charge density behind the ion adsorption-origin membrane potential	10
Free energy reconstruction/decomposition from WHAM, force integration and free energy perturbation for an umbrella sampling simulation	10
MoS2 composite hydrogel supported by two-dimensional montmorillonite nanosheets for Pb2+ removal from water	10
Identification of inhibitors against SARS-CoV-2 variants of concern using virtual screening and metadynamics-based enhanced sampling	10
Facial synthesis of V-containing CuMgAl-LDHs as a new catalyst for the phenol hydroxylation	10
Improved melting temperature predictions for single LNA modifications in synthetic DNA oligonucleotides	10
Synthesis and stockpile of polyynes in paraffin as well as extraction for preparing single-walled carbon nanowires (LLCCs@SWCNTs)	10
Semi-metallic bilayer borophene for lithium-ion batteries anode material: A first-principles study	10
Potential energy surfaces of the Cu	10
Sensing response of pentagonal B2C nanosheet towards VOCs: A study combining DFT and molecular dynamics simulations	10
Mechanistic insights into the hydrogen evolution reaction catalyzed by Co MoP (n = 1–5) clusters	10
Valence and core-level X-ray photoemission spectroscopy of light-sensitive molecules: Lumazine and alloxazine	10
Pressure-induced structural phase transitions and metallization in cuprous oxide under different hydrostatic environments up to 25.3 GPa	9
Generalized complete orthonormal sets of Exponential-Type functions	9
A theoretical study of Cs(I) adsorption on kaolinite basal surfaces	9
Rate constants and molecular recombination pathways of oxygen from quasi-classical trajectory simulations of the	9
A comparative analysis of UV–vis transitions in hetaryl and ferrocenyl thioketones	9
Gaseous hetero dimers of perfluoro tert-butyl alcohol with hydrogenated alcohols by infrared spectroscopy and quantum DFT calculations	9
Effect of different valence cation vacancies and interstitial H on the photocatalytic performance of two-dimensional GaN:(O/C)	9
Analysis of the structure and chemical bonding of C5H5ScB40: A density functional study	9
Blue luminescent properties of Ce3+/Gd3+ co-doped NaBaBO3 phosphors	9
Pressure-induce structural changes of 1,1-diamino-2-nitro-2-(1-amino-1H-tetrazol-5-yl) ethene: An insensitive FOX-7-like energetic materials	9
Real-time temperature measurement of living cells exposed to microwaves using a temperature-dependent fluorescent dye	9
First-principles study of electronic properties of multilayer palgraphyne and BN palgraphyne-like sheets	9
Catalytic performance of metal chloride for dehydrochlorination of trichloroethane	9
Non-radiative relaxation and nonlinear properties of YVO4:Yb3+, Er3+ upconversion nanoparticles	9
Mechanism for dissociative hydrolysis of pyrimidine nucleoside d4N: Inversion vs retention	9
The influence of minor Mg doping on the physical properties of CdTe: A DFT study	9
Multifunctional flower-like WS2 hybrids with carbon nanotube veins and WS2 petals: Its sodium ion storage and hydrogen evolution properties	9
Exact eigenenergies of a model of vibronically coupled electron transfer reactions	9
Adsorption properties of Cr modified GaN monolayer for H2, CO, C2H2 and C2H4	9
On stochastic models of chemical reactions	9
A novel ligand swing-mediated active site coordination change of human apurinic/apyrimidinic endonuclease 1: A potential cytotoxic mechanism of nickel ion in the base excision repair	9
Differences in intermolecular interactions between 4-hydroxycoumarin and 7-hydroxycoumarin studied by terahertz spectroscopy and density functional theory	9
Comparison of adsorption ability of PAM, APAM and CPAM on Sodium-Montmorllonite surface: A molecular dynamics study	8
The effect of laser repetition rate in second harmonic generation imaging and intensity detection	8
The role of intramolecular interactions on the stability of the conformers of a spiropyran derivative	8
Adsorption of SF6 gas and insulating oil decomposition gas by CoO-doped SnSe monolayer in various environments: A study of strong adsorption performance	8
Effect of the reactant vibration on quantum dynamics of the reaction H + CH(v = 0,1,2, j = 0) → H2 + C based on a new CH2(X3A″) potential energy surface	8
Electrochemical probing of encapsulation process for polymeric micelles	8
Nature of host–guest interaction of cyclic alcohols in β-Cyclodextrin: A molecular view of its structural features	8
Intermolecular interactions between nucleoside, amino acid, and water molecules probed by ultraviolet photodissociation in the gas phase	8

Electronically excited state structures and stabilities of organic small molecules: A DFT study of triphenylamine derivatives	8
Controllable preparation and photocatalytic activity of hierarchical flower-like microspheres clustered by ZnO porous nanosheets	8
The adsorption of tetracycline, ciprofloxacin on reduced graphene oxide surfaces: Role of intermolecular interaction	8
Nanoconfinement induced electroluminescence spectrum shift in organic light-emitting diodes	8
Facilistic preparation of zinc oxide nanoarrays on nickel foam via a one-step chemical bath method for photocatalysis	8
Response surface optimisation on Non-Uniform shapes ternary hybrid nanofluid flow in stenosis artery with motile gyrotactic microorganisms	8
A computational investigation of the effects of changes of donor–acceptor linker length and acceptor on electronic spectra of small-molecule single-component organic solar cells	8
CASPT2//CASSCF studies on mechanistic photophysics of 3-hydroxyflavone	8
Bright, blue fluorescent carbon dots for sensitive and selective detection of folic acid	8
SnS2 monolayer and SnS2/graphene heterostructure as promising anchoring materials for lithium-sulfur batteries: A computational study	8
Study of the electronic structure and electron impact excitation cross section of helium impurities in spherical quantum dots	8
Relationship between ion vacancy mobility and hysteresis of perovskite solar cells	8
Electrospun nano-Ir anchored mesoporous carbon nanofibers for hydrogen evolution reaction	8
Effect on the introduction of hollow structure on Au/TS-1 to improve the stability for propylene epoxidation	8
A new ab initio potential energy surface and rovibrational spectra for the N2–N2O complex	8
Machine learning assisted prediction of copper-based catalysts towards carbon dioxide electroreduction into carbon monoxide	8
The π back-donation influence in CO oxidation on small and oxidized Au–Ag clusters	8
First-principles calculation of the adhesion work, fracture toughness and tensile behavior of the Fe/MCs (M = Nb and Ta) interfaces by two different optimization methods	7
Effect of water on formic acid and formaldehyde decomposition on the TiO2 (110) surface	7
Effect of water content on transport properties and interactions of amino-functionalized ionic liquids	7
Graphical abstract TOC	7
Cubic water clusters as building blocks for self-assembly	7
Enhanced DFT predictions of the structural and optoelectronic properties of MoTe2 for high performance photodetection: Application to GW-based functionals and Hubbard U and V corrections	7
PVA –Bismuth zirconium oxide nanocomposites using BSA protein: Properties and their applications to WLEDs, anti-counterfeiting and forensic fields	7
Establishing the role of shear viscosity on the rate constants of conformational fluctuations in unsaturated aldehydes	7
Heat transfer in a non-isothermal walled square closed space filled with ternary hybrid nanofluids	7
Asymmetric anion effects of anions in ionic liquids: Crystal polymorphs and magnetic properties	7
Adsorption and work function type sensing of SF6 decompositions (SO2, SOF2, SO2F2, H2S and HF) based on Fe and Cu decorated B4CN3 monolayer. A first-principles study	7
Modifying side chain of non-fullerene acceptors to obtain efficient organic solar cells with high fill factor	7
Exploring pentavalent phosphorous bonding in phosphoryl chloride-halocarbon heterodimers at low temperatures and ab initio Computations	7
Physical properties and Raman spectroscopy inquiry of copper laden bio-relevant calcium phosphate glasses and the exposed to γ-irradiation	7
Interpolating Moving Ridge Regression (IMRR): A machine learning algorithm to predict energy gradients for ab initio molecular dynamics simulations	7
Cross sections for elastic collisions of low-energy positrons with tetrachloroethylene (C	7
Direct Z-scheme heterojunction rutile-TiO2/g-C3N4 catalyst constructed by solid grinding method for photocatalysis degradation	7
Ice-grain impact on a rough amorphous silica surface	7
Preparation of electrochemical supercapacitor based on fluffy sphere-like NiCoCu-carbonate hydroxide	6
Nanocasting synthesis and highly-improved toluene gas-sensing performance of Co3O4 nanowires with high-valence Sn-doping	6
Contents Continued	6
Synthesis, in-Silico investigations, molecular docking, ADMET, and anti-lung cancer activity studies of 1,2,4,5-tetraazaspiro[5.5]undecane-3-thione	6
High anisotropy in titanium trisulfide monolayer: Ultrahigh carrier mobilities and large excitonic absorption	6
Graphical abstract TOC	6
Loss of C4 rotational symmetry in pristine and functionalized FePc on reactive metals: Rh(1 1 1) and Ru(0 0 0 1)	6
Theoretical Investigation of the structure and Raman scattering properties of Hoogsteen- and Watson-Crick-type Adenine-Thymine base pair	6
BiOCl/α-Fe2O3 composite for enhanced photocatalytic degradation of gaseous styrene	6
High-performance wide-bandgap perovskite solar cells using poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) as the electron-transport layer	6
Electrical conductivity variations of aqueous NaCl solutions with microwave field: A molecular dynamics study	6
Vibrational spectral dynamics and ion-probe interactions of the hydrogen-bonded liquids in 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide	6
Features of the temperature-frequency dependences of the electrophysical properties of vanillin alcohol as a model lignin compound	6
Graphical abstract TOC	6
Contends continued	6
Triplet 23	6
Graphical abstract TOC	6
Self-limiting oxidation of AgPdF nanoalloy models: A computational investigation	6
En route to the transformation of porphyrin molecules for PDT: Theoretical insights on the reactive oxygen generation of 1D nano-wires and 2D covalent organic frameworks	6
One pot synthesis of 1T@2H-MoS2/SnS2 heterojunction as a photocatalyst with excellent visible light response due to multiphase synergistic effect	6
The effect of alkyl chain length on imidazole chloroaluminate ionic liquid/Pt(1 1 1) interface and aluminum deposition: A DFT-D3 study	6
Influence of Mo + F incorporation and point of zero charge on the dye degradation efficacy of ZnO thin films	6
Improving the colloidal stability of PEGylated BaTiO3 nanoparticles with surfactants	6
Computational investigations of optoelectronic properties of K2ScAuX6 (X = Cl, Br) double perovskites for energy harvesting devices	6
Carbonyl sulfide and dimethyl sulfide adsorption studies on novel square-octagon antimonene sheets – A first-principles study	6
Editorial Board	6
Graphical abstract TOC	6
Adsorption and infrared spectra simulations of acrylic acid over (001) surface of molybdenum carbide	6
Planarization of negatively curved [7]circulene on a graphene monolayer	6
Graphical abstract TOC	6
Strain Engineering of ScYCCl2 MXene Monolayer and Intercalation of Metal-ions on MXene Surface: A DFT Study	6
Prediction and optimization of bulk metallic glass-forming compositions in Zr-Ni-Cu-Al system by thermodynamic modeling	6
First-principles investigation of structural, electronic, optical and thermoelectric performance of stable inorganic double perovskites A2AlAgBr6(A=K, Rb, Cs) for energy harvesting	6
Electric field induced release of guest molecules from clathrate hydrates and its consequences for electrochemical CO2 conversion	6
MSSe-N2CO2 (M = Mo, W and N = Zr, Hf) van der Waals heterostructures; A first principles study	6
Tailoring synthesis conditions for [(Ba0.85Ca0.15)0.995Nd0.005](Ti0.9Hf0.1)O3 nanopowders by hydrothermal method and their luminescence properties	5
A porous B/L acid zeolite-based catalyst regulates and controls the degradation of biomass carbohydrates to produce levulinic acid/esters	5
Zero-point averaged dynamics of Ar	5
Examination of saturation coverage of anisotropic particles with three distinctive orientations	5
Graphical abstract TOC	5
Editorial Board	5
First-principles calculations to investigate structural, electronic, optical and mechanical properties of Hafnium-based compounds	5
Experimental study on the interaction forces between water droplets and mineral surfaces	5
Editorial Board	5
Highly sensitive and selective chemiresistive sensor for detection of carbon monoxide based on iron substituted octaethylporphyrin-functionalized reduced graphene oxide	5
Nb-based double transition metal silicides MAX-phase: A first-principle study	5
A computational study on the mechanical properties of Pentahexoctite single-layer: Combining DFT and classical molecular dynamics simulations	5
Doping effects in the alanine-black phosphorene interactions: First principles studies	5
Graphical abstract TOC	5
Effective electromagnetic wave absorption strategy: Unlocking the potential of NiCo2O4 as an absorber	5
Contents continued	5
Photochemistry of micro-solvated benzonitrile complexes with water/ammonia bordering on the formation of icy grains	5
Editorial Board	5
Modelling proton tunneling in hydrogen bonds through path integral method	5
Adsorption of Benzene-1,4-diol, 3-Methyl-1,2-cyclopentanedione and 2,6-Dimethoxyphenol on aluminium (1 1 1) plane using density functional theory calculations	5
Exploring the feasibility of hexa-peri-hexabenzocoronene nanographene and its doped analogues for Ca-ion Batteries: A density functional theory investigation	5
The effect of oxygen atom substitution in the sulphur sites of the bulk ZnS: A DFT study	5
The Impact of Chemical Modifications on The Ionic Conductivity of Ionic Liquid Encapsulated in Carbon Nanotubes, Potential Application in Aluminum Ion Battery	5
Performance and sensitivity mechanism of the 1,3,5-trinitro-2,4,6-trinitroaminobenzene (TNTNB)	5
PVT relation of the main products of 1,3,5-triamino-2,4,6-trinitrobenzene explosive reactions through a molecular dynamics approach	5