Chemical Physics

Article	Citations
Machine learning assisted prediction of copper-based catalysts towards carbon dioxide electroreduction into carbon monoxide	54
Au nanostructures with controllable morphology in porous anodic aluminum oxide templates	44
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	38
Graphical abstract TOC	34
Improved melting temperature predictions for single LNA modifications in synthetic DNA oligonucleotides	31
Cross-linkable fluorene-based hole transporting materials for perovskite solar cells	29
Bright, blue fluorescent carbon dots for sensitive and selective detection of folic acid	29
Evolution of crystalline misorientations in polycrystalline samples of pure ice	28
Strain induced modification in thermal properties of monolayer 1T-HfS2 and HfS2/HfSe2 heterojunction	26
Thiapillar[5]arenes: Structures, Properties, and Host-Guest chemistry	26
Comparison of adsorption ability of PAM, APAM and CPAM on Sodium-Montmorllonite surface: A molecular dynamics study	26
Investigation of CsBr:BiBr3 precursor ratio concentration on cesium bismuth bromide perovskite formation	25
Pentagonal bipyramid-shaped REGe6− (RE = Sc, Y, La, Ce, Pr, Nd, Pm, Sm, and Eu) clusters with adjustable magnetic moments	24
Interpolating Moving Ridge Regression (IMRR): A machine learning algorithm to predict energy gradients for ab initio molecular dynamics simulations	24
Rate constants and molecular recombination pathways of oxygen from quasi-classical trajectory simulations of the	23
Spreading probability distribution and increase of entropy due to coherent quantum dynamics: Proof-of-principle for a model molecular boron rotor	23
Real-time temperature measurement of living cells exposed to microwaves using a temperature-dependent fluorescent dye	23
π–π interactions between benzene and graphene by means of large-scale DFT-D4 calculations	23
Effect of water content on transport properties and interactions of amino-functionalized ionic liquids	23
First-principles study of electronic properties of multilayer palgraphyne and BN palgraphyne-like sheets	22
First-principles calculation of the tunable electronic and optical properties of the BP/ZrS2 heterojunction	22
Adsorption properties of Cr modified GaN monolayer for H2, CO, C2H2 and C2H4	22
Ground state properties of the screened helium atom under harmonic confinement	22
Investigation to the impact of mutual interactions between CdS sensitized TiO2 and integrated Hemoglobin on the catalysis of H2O2 Electro-reduction	22
Cubic water clusters as building blocks for self-assembly	21

Semi-empirical linear correlation between surface tension and thermodynamics properties of liquids and vapours	21
Relationship between ion vacancy mobility and hysteresis of perovskite solar cells	21
Improving the colloidal stability of PEGylated BaTiO3 nanoparticles with surfactants	21
Graphical abstract TOC	20
Y3+ doping induced phase segregation and its influence on luminescence of SrLaGa3O7: Mn4+	20
Photocathode and optical properties of two types tetragonal siligraphene (t-Si3C5)	20
First-principles calculations to investigate electronic properties of ZnO/PtSSe van der Waals heterostructure: Effects of vertical strain and electric field	19
Effect on the introduction of hollow structure on Au/TS-1 to improve the stability for propylene epoxidation	19
Electronically excited state structures and stabilities of organic small molecules: A DFT study of triphenylamine derivatives	19
Synthesis and stockpile of polyynes in paraffin as well as extraction for preparing single-walled carbon nanowires (LLCCs@SWCNTs)	19
Electrospun nano-Ir anchored mesoporous carbon nanofibers for hydrogen evolution reaction	18
The adsorption of tetracycline, ciprofloxacin on reduced graphene oxide surfaces: Role of intermolecular interaction	18
Free energy reconstruction/decomposition from WHAM, force integration and free energy perturbation for an umbrella sampling simulation	18
Graphical abstract TOC	18
Direct Z-scheme heterojunction rutile-TiO2/g-C3N4 catalyst constructed by solid grinding method for photocatalysis degradation	18
Discrimination of hydration states of hydrated salts using terahertz time-domain spectroscopy	17
Theoretical study on Fe2C MXene as electrode material for secondary battery	17
On stochastic models of chemical reactions	17
SnS2 monolayer and SnS2/graphene heterostructure as promising anchoring materials for lithium-sulfur batteries: A computational study	17
Surface-active ionic liquids as drug carriers: A physico-chemical study	16
Reactions of OH and OD radicals with ethanethiol and diethylsulfide: Branching ratio and vibrational energy disposal for the product water molecules	16
Novel linear/nonlinear dependence between the Viscosity Arrhenius parameters correlation in Newtonian liquids	16
Polymorphs of 2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetic acid (Diclofenac): Differences from crystallography, Hirshfeld surface, QTAIM and NCIPlots	16
Structural, electronic, and adsorbed properties of Be-rich nanoalloys: Be Pt (n = 1–10) clusters	16
Experimental and computational study on antioxidant activity and molecular properties of novel ferrocenyl Schiff bases	15
Graphical abstract TOC	15
The effect of imidazole on the singlet oxygen quantum yield of sinoporphyrin sodium	14
Blue luminescent properties of Ce3+/Gd3+ co-doped NaBaBO3 phosphors	14
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	14
Sm-SrAl2O4 Nanomaterial: Intensive Orange-red component for white LED, Latent finger Print, and anti-counterfeiting applications	14
ZIF-8 derived ZnFe2O4 nanoparticles as a high-performance anode material for lithium-ion batteries	14
Field-free molecular orientation induced by a four-color laser pulse	13
Concentration dependence of microstructural evolution of Zr-Pt liquid alloys: A molecular dynamics study	13
Guest-induced structural phase transformations of the multicomponent network at liquid/solid interfaces	13
Exploring pentavalent phosphorous bonding in phosphoryl chloride-halocarbon heterodimers at low temperatures and ab initio Computations	13
Graphical abstract TOC	13
Contends continued	13
Gaseous hetero dimers of perfluoro tert-butyl alcohol with hydrogenated alcohols by infrared spectroscopy and quantum DFT calculations	13
Chemical complexity of the retina addressed by novel phasor analysis of unstained multimodal microscopy	13
Impact of defect and doping on the structural and electronic properties of monolayer boron phosphide	12
The effect of laser repetition rate in second harmonic generation imaging and intensity detection	12
A revisit of the vapor–liquid interface of the Lennard-Jones fluid	12
Bipolar magnetic semiconductor materials based on 2D Fe2O3 lattice	12
The catalytic activity of Pt atomic-doped Cu(111) surface alloy for the water dissociation reaction	12
Spectroscopic, X-ray, mechanistic and DFT studies on formation of novel benzoimidazole-4-ones from cyclohexenyl carbothioamides	12
Molecular-level insights into composition-dependent structure, dynamics, and hydrogen bonds of binary ionic liquid mixture from molecular dynamics simulations	12
Contents continued	12
Non-adiabatic interactions in H+	12
Higher-order harmonics generation based on near-field scattered laser pulse in Au-Si core-shell nanospheres	11
Exact eigenenergies of a model of vibronically coupled electron transfer reactions	11

The role of activation enthalpy modeled with a modified Arrhenius equation in a variant of a minimal bromate oscillator for temperatures changes	11
Characterization of CZO thin films prepared by Sol – Gel dip coating technique with varied concentrations and annealed at different temperatures	11
Editorial Board	11
Band gap analysis and correlation with glass structure in phosphate glasses melted with various allotropes of carbon	11
Quantum calculations for the abstraction and exchange channels of the H + SH+(v0 = 0, j0 = 0) reaction	11
Generalized complete orthonormal sets of Exponential-Type functions	11
Identification of inhibitors against SARS-CoV-2 variants of concern using virtual screening and metadynamics-based enhanced sampling	11
Editorial Board	11
Editorial Board	11
Editorial Board	11
Editorial Board	11
A comparative analysis of UV–vis transitions in hetaryl and ferrocenyl thioketones	11
An experimental and theoretical exploration of the impact of co-solvent on the micellization behaviour of ionic surfactants	11
Features of the temperature-frequency dependences of the electrophysical properties of vanillin alcohol as a model lignin compound	11
Contents continued	10
Magnetic and electronic properties of Zn-Ni ferrites: First principle calculations, mean-field theory, high-temperature series expansions and Monte Carlo study	10
First principle molecular dynamics of hydroxyl radical induced oxidation of guanine and 2′-deoxyguanosine 5′-monophosphate in a cluster of water molecules	10
Multifunctional flower-like WS2 hybrids with carbon nanotube veins and WS2 petals: Its sodium ion storage and hydrogen evolution properties	10
Finite element method for atoms	10
Graphical abstract TOC	10
Contents continued	10
Negative thermal expansion of a disordered native protein	10
Contents continued	10
Nanoconfinement induced electroluminescence spectrum shift in organic light-emitting diodes	10
Graphical abstract TOC	10
Electrical conductivity variations of aqueous NaCl solutions with microwave field: A molecular dynamics study	10
A computational prediction of a novel quasi hexagonal Al2SSi semiconductor monolayer	10
Graphical abstract TOC	10
Editorial Board	10
First-principles calculations to investigate static and dynamic stability, electronic, optical and thermoelectric of Zr2TiSi Heuslerene	10
Revealing the new structure of B8N8 nanocage and comparison of hydrogen storage capacity	10
Graphical abstract TOC	10
content continued	10
Janus In2SeTe for photovoltaic device applications from first-principles study	10
A theoretical study of Cs(I) adsorption on kaolinite basal surfaces	10
Electronic structures and optical properties of BiOBr/BiOI heterojunction with an oxygen vacancy	10
SnAu clusters as detectors of CO and NO gases: A DFT study	10
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	10
Graphical abstract TOC Continued	9
Electric field induced release of guest molecules from clathrate hydrates and its consequences for electrochemical CO2 conversion	9
Sensitive sensing platform based on NiO and NiO-Ni nanoparticles for electrochemical determination of Metronidazole	9
Cross sections for elastic collisions of low-energy positrons with tetrachloroethylene (C	9
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	9
Contents continued	9
Analysis of the structure and chemical bonding of C5H5ScB40: A density functional study	9
Graphical abstract TOC	9
Graphical abstract TOC	9
Feature-rich electronic and magnetic properties in silicene monolayer induced by nitrogenation: A first-principles study	9
Rotational tunneling in molecular crystals revisited: Realization of pocket states	9
Valence and core-level X-ray photoemission spectroscopy of light-sensitive molecules: Lumazine and alloxazine	9
The influence of minor Mg doping on the physical properties of CdTe: A DFT study	9
The role of intramolecular interactions on the stability of the conformers of a spiropyran derivative	9
Excitonic model and circular dichroism spectrum of bacteriorhodopsin	9
MSSe-N2CO2 (M = Mo, W and N = Zr, Hf) van der Waals heterostructures; A first principles study	9
Contents continued	9
Mechanism for dissociative hydrolysis of pyrimidine nucleoside d4N: Inversion vs retention	9
Monoclinic mC28 carbon: A sp2-sp3 hybridized carbon allotrope with superhard and metallic properties	9
First-principles study of physical properties of Zn1-xCdxTe, Zn1-xHgxTe, and Cd1-xHgxTe ternary alloys	9
Differences in intermolecular interactions between 4-hydroxycoumarin and 7-hydroxycoumarin studied by terahertz spectroscopy and density functional theory	9
Graphical abstract TOC	9
The rate constant for the automerization of vinyl radical: A theoretical approach using the Complete Active Space Self Consistent Field method	9
Investigation of [CHCl3-CH3OH] complex using matrix-isolation IR spectroscopy and quantum chemical calculation: Evidence of hydrogen- and halogen-bonding interaction	8
The π back-donation influence in CO oxidation on small and oxidized Au–Ag clusters	8
A model of pre-reaction complexes	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
Tissue evolution of Al0.67Cu0.33 alloy during melting and solidification by molecular dynamics simulation	8
Carbonyl sulfide and dimethyl sulfide adsorption studies on novel square-octagon antimonene sheets – A first-principles study	8
Non-radiative relaxation and nonlinear properties of YVO4:Yb3+, Er3+ upconversion nanoparticles	8
The effects and mechanism of the magnetic field on the hydrogen abstraction reaction of benzophenone and isopropanol	8
Editorial Board	8
The shift of excitation spectra at blue edge of emission (BEEmS) as a new methodology to probe heterogeneity	8
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	8
Electrical conductivity of stevia rebaudiana-surfactant mixture aqueous solution: Roles of temperature and sugar substitute concentration	8
First-principles investigation of structural, electronic, optical and thermoelectric performance of stable inorganic double perovskites A2AlAgBr6(A=K, Rb, Cs) for energy harvesting	8
Graphical abstract TOC	8
Spectroscopic and molecular docking approach of the interaction of vitamins with human serum transferrin	8
An insight into interchain charge transfer through a photophysical study of purified conjugated nanoparticles system	8
Graphical abstract TOC	8
Insights into the influence mechanism of Mg2+ doping on hydration activity of kaolinite surface: A DFT calculation	8
BH6+: Revisiting borohydride cation with negatively charged boron and its possible implications for hydrogen storage	8

First-principles calculations to investigate impact of doping by chalcogen elements on the electronic, structural, and optical properties of SrTiO3 compounds	8
Nernst slope and the constant surface charge density behind the ion adsorption-origin membrane potential	7
Theoretical Investigation of the structure and Raman scattering properties of Hoogsteen- and Watson-Crick-type Adenine-Thymine base pair	7
Potential energy surfaces of the Cu	7
Binding of SARS-COV-2 (COVID-19) and SARS-COV to human ACE2: Identifying binding sites and consequences on ACE2 stiffness	7
Unlocking the potential of borophene nanoribbons for efficient hydrogen storage	7
Pressure-induced structural phase transitions and metallization in cuprous oxide under different hydrostatic environments up to 25.3 GPa	7
Graphical abstract TOC	7
MoS2 composite hydrogel supported by two-dimensional montmorillonite nanosheets for Pb2+ removal from water	7
Facilistic preparation of zinc oxide nanoarrays on nickel foam via a one-step chemical bath method for photocatalysis	7
Intermolecular interactions between nucleoside, amino acid, and water molecules probed by ultraviolet photodissociation in the gas phase	7
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)	7
High-performance wide-bandgap perovskite solar cells using poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) as the electron-transport layer	7
Nature of host–guest interaction of cyclic alcohols in β-Cyclodextrin: A molecular view of its structural features	7
Facial synthesis of V-containing CuMgAl-LDHs as a new catalyst for the phenol hydroxylation	7
Computational investigations of optoelectronic properties of K2ScAuX6 (X = Cl, Br) double perovskites for energy harvesting devices	7
Adsorption of SF6 gas and insulating oil decomposition gas by CoO-doped SnSe monolayer in various environments: A study of strong adsorption performance	7
Study of thermoelectric, electronic, thermo-elastic and thermodynamic properties of LiYN (Y = Mg and Ca) half Heusler semiconductors at high-temperature	7
Study of the electronic structure and electron impact excitation cross section of helium impurities in spherical quantum dots	7
One pot synthesis of 1T@2H-MoS2/SnS2 heterojunction as a photocatalyst with excellent visible light response due to multiphase synergistic effect	7
Strain Engineering of ScYCCl2 MXene Monolayer and Intercalation of Metal-ions on MXene Surface: A DFT Study	7
Choline chloride-Urea based deep eutectic Solvent: Characterization, interfacial behavior and Synergism in binary (surfactant) systems	7
Catalytic performance of metal chloride for dehydrochlorination of trichloroethane	7
Vibrational spectral dynamics and ion-probe interactions of the hydrogen-bonded liquids in 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide	7
Modifying side chain of non-fullerene acceptors to obtain efficient organic solar cells with high fill factor	7
Semi-metallic bilayer borophene for lithium-ion batteries anode material: A first-principles study	7
Sensing response of pentagonal B2C nanosheet towards VOCs: A study combining DFT and molecular dynamics simulations	7
Electronic structure, optical properties, and electron dynamics in organic dye-sensitized TiO2 interfaces by local hybrid density functionals	6
Assessing the propensity toward ionization in nanosized clusters of protic ionic liquids by Ab-initio methods	6
Ice-grain impact on a rough amorphous silica surface	6
Effect of water on formic acid and formaldehyde decomposition on the TiO2 (110) surface	6
Heat transfer in a non-isothermal walled square closed space filled with ternary hybrid nanofluids	6
Nanocasting synthesis and highly-improved toluene gas-sensing performance of Co3O4 nanowires with high-valence Sn-doping	6
Influence of Mo + F incorporation and point of zero charge on the dye degradation efficacy of ZnO thin films	6
PVA –Bismuth zirconium oxide nanocomposites using BSA protein: Properties and their applications to WLEDs, anti-counterfeiting and forensic fields	6
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	6
Editorial Board	6
Dynamics of bio-convection agrawal axisymmetric flow of water-based Cu-TiO2 hybrid nanoparticles through a porous moving disk with zero mass flux	6
Electrochemical probing of encapsulation process for polymeric micelles	6
Response surface optimisation on Non-Uniform shapes ternary hybrid nanofluid flow in stenosis artery with motile gyrotactic microorganisms	6
Physical properties and Raman spectroscopy inquiry of copper laden bio-relevant calcium phosphate glasses and the exposed to γ-irradiation	6
Establishing the role of shear viscosity on the rate constants of conformational fluctuations in unsaturated aldehydes	6
Controllable preparation and photocatalytic activity of hierarchical flower-like microspheres clustered by ZnO porous nanosheets	6
Effect of different valence cation vacancies and interstitial H on the photocatalytic performance of two-dimensional GaN:(O/C)	6
Mechanistic insights into the hydrogen evolution reaction catalyzed by Co MoP (n = 1–5) clusters	6
Graphical abstract TOC	6
Graphical abstract TOC	6
Stochastic response of ultrasensitivity: Optimized switching of mitogen activated protein kinase (MAPK) cascade	6
Identifying stable Nb-O clusters using evolutionary algorithm and DFT: A foundation for machine learning potentials	6
Observing the structural variations on binary complex vesicle surfaces and the influence on molecular transportation	6
ZnS/MoS2 film grown on Mo foil as binder free electrode for supercapacitor	6
A new ab initio potential energy surface and rovibrational spectra for the N2–N2O complex	6
Asymmetric anion effects of anions in ionic liquids: Crystal polymorphs and magnetic properties	6
CASPT2//CASSCF studies on mechanistic photophysics of 3-hydroxyflavone	6
Preparation of electrochemical supercapacitor based on fluffy sphere-like NiCoCu-carbonate hydroxide	6
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	6
Graphical abstract TOC	6
Chemical oscillations in non-isothermal chemical self-replication	5
TDDFT investigation of solvent polarity related excited state intramolecular proton transfer in 2-(4′-hydroxyphenyl)-3-hydroxybenzo[g]quinolone	5
Revival structure of rotational wave packets in the process of the field-free molecular orientation	5
Loss of C4 rotational symmetry in pristine and functionalized FePc on reactive metals: Rh(1 1 1) and Ru(0 0 0 1)	5
Prediction and optimization of bulk metallic glass-forming compositions in Zr-Ni-Cu-Al system by thermodynamic modeling	5
Editorial Board	5
Contents Continued	5
Self-limiting oxidation of AgPdF nanoalloy models: A computational investigation	5
Theoretical study of multi-coordinated Xe(AuF) (n = 2–4): Intriguing bond-bending isomerism	5
Manipulating the dynamics of a Fermi resonance with light. A direct optimal control theory approach	5
Advanced hydrogen adsorption on benzene: Cation-π interaction effects	5
Editorial Board	5
Density-functional theory study of magnetic and electronic properties of KFe2Se2 under pressure	5
First-principles study of chalcogen-bonded self-assembly structures on silicene: Some insight into the fabrication of molecular architectures on surfaces through chalcogen bonding	5
Effect of molecular orientation on predissociation of NaI molecules	5
Electronic structure of small metastable GAS-Phase boron clusters formed in a helium buffer GAS	5
Computation of thermophysical properties of liquid metals and alloys on the basis of generalized version of hole theory	5
Modeling of photoabsorption spectra of small helium cluster cations through ab initio and semi-empirical approaches. A comparative study	5
Full Q-space analysis of molecular dynamics effect on electron moment	5
Computational design of photoswitchable anion receptors: Red-shifted and bistable di-ortho-fluoro di-ortho-chloro azobenzene derivatives	5
Irreversible structural changes of recovered hydrogen hydrate transforming from C0 phase to ice XVII	5
Graphical abstract TOC	5
Kinetics and thermodynamics of silicon carbide physical vapor transport reactions: A quantum chemistry and kinetic Monte Carlo approach	5
Carbon nanotube assisted highly selective separation of organic liquid mixtures	5
Emission of x rays in collisions of xenon ions with metal surfaces	5
Integrated X-ray photoelectron spectroscopy and DFT investigations of DNA adsorption on nanostructured SiOx surface	5
First-principles calculations to investigate structural, electronic and magnetic anisotropy energy of ZnFe	5
Transposition of polymer-encapsulated small interfering RNA through lung surfactant models at the air-water interface	5
Contends continued	5
Van der Waals heterostructure of Janus transition metal dichalcogenides monolayers (WSSe-WX2 (X=S, Se))	5
Tuning the oxidation state of titanium dioxide mesoporous film by 1000 eV argon ion beam irradiation	5
BiOCl/α-Fe2O3 composite for enhanced photocatalytic degradation of gaseous styrene	5
Synthesis, in-Silico investigations, molecular docking, ADMET, and anti-lung cancer activity studies of 1,2,4,5-tetraazaspiro[5.5]undecane-3-thione	5
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	5
Structure of PtRu/Ru(0 0 0 1) and AgPd/Pd(1 1 1) surface alloys: A kinetic Monte Carlo study	5
Simulation calculation of the influence of interstitial atoms on the desorption behavior of tritium in nuclear graphite	5
DFT studies of aggregation induced energy splitting and excitonic diversification in benzene and anthracene multimers	5
How do the available density functionals perform on the calculation of eigenvalues of frontier to deeper orbitals? A metric space evaluation of experimental and quantum chemical findings	5