Chemical Physics

Article	Citations
Facilistic preparation of zinc oxide nanoarrays on nickel foam via a one-step chemical bath method for photocatalysis	59
First-principles study of electronic properties of multilayer palgraphyne and BN palgraphyne-like sheets	58
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	52
Blue luminescent properties of Ce3+/Gd3+ co-doped NaBaBO3 phosphors	42
Pressure-induced structural phase transitions and metallization in cuprous oxide under different hydrostatic environments up to 25.3 GPa	41
An Implementation of DMET-CCSD(T) in Water Clusters: Reduced Scaling and Quality of Relative Energies	40
A new ab initio potential energy surface and rovibrational spectra for the N2–N2O complex	40
CeO2 nanosheets for high performance aqueous battery systems	39
Global diabatic potential energy surfaces of the C2H system and dynamics studies of the C(3P) + CH → C2(X1Σ + g, a3Π) + H reaction	39
Nernst slope and the constant surface charge density behind the ion adsorption-origin membrane potential	35
Contents continued	34
The rate constant for the automerization of vinyl radical: A theoretical approach using the Complete Active Space Self Consistent Field method	31
Editorial Board	31
Surface-active ionic liquids as drug carriers: A physico-chemical study	31
The effect of laser repetition rate in second harmonic generation imaging and intensity detection	30
High thermal insulation and optical conductivity of the 2D phase of MgX	29
Rate constants and molecular recombination pathways of oxygen from quasi-classical trajectory simulations of the	28
Rotational tunneling in molecular crystals revisited: Realization of pocket states	27
Cross sections for elastic collisions of low-energy positrons with tetrachloroethylene (C	27
Thiapillar[5]arenes: Structures, Properties, and Host-Guest chemistry	26
Features of the temperature-frequency dependences of the electrophysical properties of vanillin alcohol as a model lignin compound	26
Characterization of CZO thin films prepared by Sol – Gel dip coating technique with varied concentrations and annealed at different temperatures	26
Electronic structures and optical properties of BiOBr/BiOI heterojunction with an oxygen vacancy	26
Free energy reconstruction/decomposition from WHAM, force integration and free energy perturbation for an umbrella sampling simulation	24
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	24

Vibrational spectra and ab initio investigations of CH3Br-water complexes isolated in neon matrix	24
Computational investigations of optoelectronic properties of K2ScAuX6 (X = Cl, Br) double perovskites for energy harvesting devices	24
Modulated electronic properties of borophene nanoribbons using copper and oxygen atoms	23
Non-adiabatic quantum wavepacket dynamics simulation based on electronic structure calculations using the variational quantum eigensolver	22
Graphical abstract TOC	22
Examination of saturation coverage of anisotropic particles with three distinctive orientations	22
Ultrafast excited-state dynamics of thiazole orange	21
Nitrogen and boron coordinating atoms adjust single-atom catalyst anchored on divacancy defect graphene for highly efficient electrochemical oxygen reduction	21
Molecular study of an improved Wei energy potential for the halogens and gallium halides	21
Photogalvanic effect in the armchair and zigzag photodetectors based on the graphene-like BC3 monolayer	20
Computation of thermophysical properties of liquid metals and alloys on the basis of generalized version of hole theory	20
Effect of resonant core-level excitation in an atom on photoemission from the neighboring atoms	20
Explanations of the changes of dynamics at the liquid-liquid transition in phosphonium ionic liquids	19
Ab initio relativistic potential energy surface with analytical long-range part of benzene-Rn complex and its application to intermolecular vibrations	19
The global potential energy surface of the RbH2 system and dynamics studies of the H + RbH → Rb + H2 reaction	19
How much does thermal nonequilibrium influence the overall atomic recombination during de-excitation?	19
Modulation of electronic properties and band alignment in h-BN/diamond heterostructures with various dopants under biaxial strain	19
Construction of dual-output molecular logic circuit based on bovine serum albumin loaded with two fluorescent compounds	19
Modelling proton tunneling in hydrogen bonds through path integral method	18
The Impact of Chemical Modifications on The Ionic Conductivity of Ionic Liquid Encapsulated in Carbon Nanotubes, Potential Application in Aluminum Ion Battery	18
Full Q-space analysis of molecular dynamics effect on electron moment	18
Editorial Board	17
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	17
Role of d-orbital electrons in tuning multifunctional spintronic action in pi-stacked Cn-C6H6-Fe-C6H6-C13-n	17
First-principles calculations to investigate structural, electronic and magnetic anisotropy energy of ZnFe	17
Integrated X-ray photoelectron spectroscopy and DFT investigations of DNA adsorption on nanostructured SiOx surface	17
Contents continued	16
Graphical abstract TOC	16
Aluminum-doped T-graphene: An innovative platform for enhanced sensitivity in hydrogen cyanide detection	16
PVT relation of the main products of 1,3,5-triamino-2,4,6-trinitrobenzene explosive reactions through a molecular dynamics approach	16
Graphical abstract TOC	16
Electron-donating substituents allow boosted fluorescence emission wavelengths of Dihydropyridopyrazine functionalized xanthene	16
The isomorphic dynamic properties of biomolecular matters and glass-forming materials	16
Revisiting OD-stretching dynamics of methanol‑d4, ethanol-d6 and dilute HOD/H2O mixture with predefined potentials and wavelet transform spectra	15
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	15
Determining the stopping power of low kinetic energy Ne+ projectiles in self-Assembled monolayers	15
Exploring changes in structural, electronic and elastic properties of TiO2 under pressure: A DFT investigation	15
Adsorption of indoor hazardous gases on Zn and ZnO modified MoS<	15
Editorial Board	15
Single-layer and bilayer In2SeO2: Direct bandgap and reduced exciton binding from first-principles calculation	14
Spectroscopic studies on Pr3+ doped YPO4 and LuPO4 upon vacuum ultraviolet (VUV) and synchrotron radiation excitation	14
Ab initio molecular dynamics study on microstructure and diffusion properties of CaF2-2.2NaF-AlF3 system	14
Effective electromagnetic wave absorption strategy: Unlocking the potential of NiCo2O4 as an absorber	14
Tailoring the physical properties of InSnX3 (X = F, Cl) perovskites via pressure: A path toward sustainable optoelectronics	14
Adsorption and decomposition of H2	14
A porous B/L acid zeolite-based catalyst regulates and controls the degradation of biomass carbohydrates to produce levulinic acid/esters	14
Doping effects in the alanine-black phosphorene interactions: First principles studies	14
Experimental study on the interaction forces between water droplets and mineral surfaces	14
Contents continued	13
Density functional investigation on the Structural, electronic and optical properties of cadmium chalcogenides clusters CdnXm (n = 1–3, m = 1–3; X = O, S, Se, Te)	13

Structural, spectroscopic and electron collisional studies of isoxazole (C3H3NO)	13
Catalytic mechanisms and metal ion specificity of class II fructose-1,6-bisphosphatases: A QM/MM study	13
Studying the optical and electronic properties of Eu-doped CdSe phosphors using first principles calculations incorporating the spin orbit coupling method of DFT	13
Making optical excitations visible – An exciton wavefunction extension to the time-dependent configuration interaction method	13
Preparation of Z-scheme Ag/AgBr/BiOBr composite photocatalyst for effective removal of organic pollutants	13
Graphical abstract TOC	13
Nanotubular TiO2 films sensitized with CdTe quantum dots: Stability and adsorption distribution	13
Enhancement of photoluminescence of Cd0.95Eu0.05SiO3 phosphor using Na+ and K+ as charge compensators	13
Acetic acid-benzaldehyde solutions: FTIR studies, DFT, isosurface, NBO and QTAIM analyses	13
First-principles calculation of structural, electronic, and superconducting properties of PuH , 6 ≤ x ≤ 10	13
Graphical abstract TOC Continued	12
Editorial Board	12
Contents continued	12
Theoretical insights into the diverse and tunable charge transport behavior of stilbene-based single-molecule junctions	12
Dynamic study of photo-generated charge transport in BiI3 and Cs3Bi2I9	12
Ab initio based potential energy surface and kinetic studies of the H + HCF3 reaction	12
Contents continued	12
Diffusion–reaction approach to electronic relaxation in solution: Exact solution of Smoluchowski equation for parabolic potential in presence of a rectangular sink	12
QM:QM studies on the mechanisms of interaction of alkenes with zeolitic Brønsted sites in H-FER	12
Tactfully regulating the ESIPT mechanism of novel benzazolyl-4-quinolones fluorophore by atomic electronegativity	12
Graphical abstract TOC	12
The Side-chain design of rhodamine dye and the performance research of photocatalytic hydrogen production system by the first principles	12
Crystallization and photophysical dynamics of Tris(8-hydroxyquinoline) aluminum crystals fabricated by micro-spacing sublimation method	12
Preparation of core–shell structured Cu2O@NH2-MIL-125(Ti) MOF and efficient photocatalytic degradation of methylene blue	11
Hydrothermal synthesis of Cs0.3WO3 with uniform morphology and size via a dynamic balance of pH	11
Crystal growth, density functional theory, and scintillation properties of TlMgX3 (X = Cl, Br, I)	11
BC cone-shaped anodes for lithium-ion batteries	11
O2 on Ag(110): A puzzle for exchange-correlation functionals	11
Excited state intramolecular proton transfer in 1,4-dihydroxyanthraquinone	11
A first-principles investigation of structural, mechanical, electronic and magnetic properties of CsMgO3 perovskite	11
Sm3+ incorporated Ba2GdV3O11: Photometric and crystal analysis of the ultraviolet triggered nanophosphor with white emission	11
Graphical abstract TOC	11
Controlling placement of quantum states in phosphorene nanoribbons using ligands	11
Achieving molecular distinction in alcohols with femtosecond thermal lens spectroscopy	11
Conformational analysis and water dynamics: a molecular dynamics study on the survival of a β-lactoglobulin peptide in the archaeological record	11
Purification of distinct nano shapes from a mixtures of rods and spheres	11
Unexpected formation of 2-methyl-1H-naphtho [2, 3-d] imidazole via decarboxylation governed mechanistic pathway	11
Alpha-substituent effect on the photodeprotection of 4,5-dimethoxy-2-nitrobenzyl acetate	10
Contents continued	10
Graphical abstract TOC	10
Editorial Board	10
Structural evolution and electronic properties of medium-sized boron clusters doped with selenium	10
Nitrogen-Doped Single-Walled Carbon Nanotubes by Floating-Catalyst CVD Process	10
Enhanced catalytic elimination of chlorobenzene over Ru/TiO2 modified with SnO2—Synergistic performance of oxidation and acidity	10
Green microemulsion systems with choline-based SAILs: Formulation and piperine delivery	10
Graphical abstract TOC	10
Editorial Board	10
Hydrogen and halogen bonding in H2O-HF and H2O-F2 complexes	10
Gibbs equilibrium conditions and the thermodynamic limit	10
Theoretical calculation of infrared band transitions of the Pb2 molecule	10
Characteristics of entrapped jet and cavity instability following the water entry of a superhydrophobic sphere	10
First-principles study of the monolayer MoSeTe for gas sensing applications	10
Investigating the possible NU1025 drug delivery with graphene and boron nitride nanosheets using DFT and molecular docking computations	10
Ultrafast dynamics of recombinative desorption of molecular oxygen from the single crystal Pd(1 1 0) surface	10
Experimental and theoretical study of magnetic field effect on EIT resonances in a multilevel V-type atomic system	10
Electronic, optical, magneto-optical, and thermoelectric properties of the SrS graphene-like under Cr impurity	10
The estimation of the second virial coefficients of He and N2 based on neural network potentials with quantum mechanical calculations	10
Theoretical and experimental photocatalytic implications of Co ions upon the SrTiO3 lattice	10
Structural effects on heat capacity, moisture absorption and thermal expansion of epoxy-novolac polymers	10
Experimental and theoretical gas-phase absorption spectra of thionated uracils	10
Highly-enhanced toluene gas-sensing behavior of high-valent metal-cations doped Co3O4 nanostructures derived from ZIF-67 MOF	10
Role of Ar dilution of SiH4/PH3 gas mixture on PECVD based film growth process, hydrogen bonding configuration, and optical properties of n-type a-Si:H thin films	9
Preparation of rice husk-derived porous hard carbon: A self-template method for biomass anode material used for high-performance lithium-ion battery	9
Graphical abstract TOC	9
Graphical abstract TOC	9
Electronic and optical properties of two-dimensional As2GeTe and P2SiS monolayers: Density functional study	9
Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters	9
Theoretical insight into actinide monometallofullerene Th@C74 with four-electron-transfer characteristics	9
Corrigendum to “Heat transfer in a non-isothermal walled square closed space filled with ternary hybrid nanofluids” [Chem. Phys. 577 (2024) 112133]	9
contents continued	9
Computational investigation of electronic, thermoelectric, and optical properties in Cs2Li	9
Graphical abstract TOC	9
DFT study on sensing properties of twisted nano graphene (C80H30) towards toxic sulfur gases (environmental pollution)	9
Graphical abstract TOC	9
Ab initio study of palladium dichloride PdCl2 and its anion PdCl2−	9
Theoretical prediction of the reaction mechanism underlying the active phase of Bn (n = 3–5) and Cu-doped electron deficient Bn-1 clusters: Reduction of CO2	9
Structural, Electronic, and Transport Properties of ATcO3 (A = Ag, Au, Cd): A First-Principles Study	9
Mesopore engineering of Co3O4 nanoplates for enhanced detection of toluene vapor	9
Effects of VZn and Hi interstitials with different valence states and alkaline earth metal doping on carrier lifetime, activity, and oxidation–reduction reaction of ZnO	9
A comparative analysis of powder ENDOR spectra of aromatic and aliphatic radicals by exact and 1st order simulation	9

A case study of dispersion behaviors of TiC nanoparticles in molten Al	9
Exploring chemical bonding nature, weak exciton effect, electronic, optical and thermoelectric properties of NaReN2 via DFT computations	9
Exploiting the Bi-doping effect on the properties of NaNbO3 perovskite -type materials	9
Layer-dependent transport and optoelectronic properties in 2D all-inorganic Ruddlesden–Popper perovskite Cs2PbBr4	8
Preparation of highly hydrophilic cesium ion sieve and its performance in adsorbing Cs+	8
Investigation of optical properties of Ce and Eu-doped Gd2SiO5 insights from GGA + U calculations	8
Graphical abstract TOC	8
A comparative study on adiabatic and nonadiabatic dynamics of the H(2S) + NaH(X1Σ+) reaction	8
First-principles study of the monolayer SnSSe for gas sensing applications	8
Sm3+ photoluminescence and excited-state dynamics in lithium-barium borate glasses co-doped with CuO	8
Ultrafast charge transfer dynamics in the excited state of DCM measured by a 6-fs UV pulse laser	8
Competitive adsorption of water and collector molecules on sulfide mineral surfaces	8
Study on highly efficient screening of HCl oxidation to Cl2 copper-based catalysts via a zeolite carrier: Performance and mechanism	8
Enhancing interfacial thermal conductivity of copper-carbon nanotube array composite via metallic bonding: Molecular dynamics simulations	8
SnS2 with different exposed crystal planes for NO2 gas sensing	8
Non-adiabatic quantum dynamics studies of the Mg+(3p) + D2 → MgD+ + D reaction	8
An efficient error-correction model to investigate the rotational structure and microwave spectrum of Ar–AgF complex	8
Editorial Board	8
Unveiling an electronic LogP analogue within the conceptual density functional theory framework	8
Theoretical insights into the excited-state single and double proton transfer processes of DEASH in water	8
In-situ anion exchange preparation of Ag2S/Ag2CrO4 core–shell heterojunction with enhanced visible-light photocatalytic activity	8
Molecular Insight into hydrogen storage of H2 + CH4 sII hydrates	8
Contents continued	8
Thermodynamic modeling of phase equilibrium in aqueous systems to recover boron acid from the brines	8
Electrochemical oxygen reduction reaction at conductive polymer PEDOT: Insight from ab initio molecular dynamics simulations	8
Anchoring ability and catalytic activity of B2C2 monolayer as the lithium-sulfur batteries cathode materials: A first principle calculation	8
DFT investigation on the design and optimization of icosahedral and octahedral beryllium nitride (Be3N2)x fullerene analogue. A comparative study with isosymmetry carbon fullerene	8
Dynamics and energetics of the K(2	8
Oxidation reactions of carbaryl in aqueous solutions	8
Mechanism of germanium doping in sphalerite on copper ion activation: A DFT study	8
Catalytic oxidation mechanism of CO on FeN2-doped graphene	8
BH6+: Revisiting borohydride cation with negatively charged boron and its possible implications for hydrogen storage	7
On stochastic models of chemical reactions	7
The influence of minor Mg doping on the physical properties of CdTe: A DFT study	7
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	7
Effect of water content on transport properties and interactions of amino-functionalized ionic liquids	7
Electronic transport properties of tetracene molecular junctions formed with different metallic electrodes	7
Relay recognition of Cu2+ and S2− using naphthalimide-based fluorescent probe and its applications in molecular logic gate and bioimaging	7
Ion dynamics and selectivity of Nav channels from molecular dynamics simulation	7
A molecular dynamics simulations study on the modification of aqueous solution structure and dynamics in presence of monovalent salts: An electronic continuum correction approach and effect of ion siz	7
Graphical abstract TOC	7
Preparation and application of expanded and exfoliated vermiculite: A critical review	7
Tissue evolution of Al0.67Cu0.33 alloy during melting and solidification by molecular dynamics simulation	7
Graphical abstract TOC	7
Intermolecular interactions between nucleoside, amino acid, and water molecules probed by ultraviolet photodissociation in the gas phase	7
Negative thermal expansion of a disordered native protein	7
Identifying stable Nb-O clusters using evolutionary algorithm and DFT: A foundation for machine learning potentials	7
MoS2 composite hydrogel supported by two-dimensional montmorillonite nanosheets for Pb2+ removal from water	7
Reactive molecular dynamics simulations of multicomponent models for RP-3 jet fuel in combustion at supercritical conditions: A comprehensive mechanism study	7
DFT study of hydrogen bonding between metal hydroxides and organic molecules containing N, O, S, and P heteroatoms: clusters vs. surfaces	7
Vicinal effect on chlorination of diols	7
Quantum mechanical effects for a hydrogen atom confined in a dielectric spherical microcavity	7
Graphical abstract TOC	7
Electron impact cross section of C5H10 isomers	7
Comparison of adsorption ability of PAM, APAM and CPAM on Sodium-Montmorllonite surface: A molecular dynamics study	7
Real-time temperature measurement of living cells exposed to microwaves using a temperature-dependent fluorescent dye	7
Nanoconfinement induced electroluminescence spectrum shift in organic light-emitting diodes	7
Binding of SARS-COV-2 (COVID-19) and SARS-COV to human ACE2: Identifying binding sites and consequences on ACE2 stiffness	7
Mechanistic insights into the hydrogen evolution reaction catalyzed by Co MoP (n = 1–5) clusters	7
Effect of different valence cation vacancies and interstitial H on the photocatalytic performance of two-dimensional GaN:(O/C)	7
Preparation of NiO nanocrystals with different morphologies and their supercapacitive performance	7
One-step synthesis of Ag-loaded Co3O4 as an efficient catalyst for the reduction of p-nitrophenol	7
Exploration of In-silico screening of therapeutic agents against SARS-CoV-2	7
Significant nuclear quantum effect of proton in the reaction of phenol and hydroxyl radical	7
Analytical treatment of the structure for systems interacting via core-softened potentials	7
Unraveling the thermodynamics of the CO2 driven precipitation of cellulose in aqueous NaOH	7
Influence of Mo + F incorporation and point of zero charge on the dye degradation efficacy of ZnO thin films	6
Machine learning assisted prediction of copper-based catalysts towards carbon dioxide electroreduction into carbon monoxide	6
Direct Z-scheme heterojunction rutile-TiO2/g-C3N4 catalyst constructed by solid grinding method for photocatalysis degradation	6
Choline chloride-Urea based deep eutectic Solvent: Characterization, interfacial behavior and Synergism in binary (surfactant) systems	6
An insight into interchain charge transfer through a photophysical study of purified conjugated nanoparticles system	6
Magnetic and electronic properties of Zn-Ni ferrites: First principle calculations, mean-field theory, high-temperature series expansions and Monte Carlo study	6
Graphical abstract TOC	6
Nanocasting synthesis and highly-improved toluene gas-sensing performance of Co3O4 nanowires with high-valence Sn-doping	6
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	6
High-pressure induced structural changes of energetic ionic salts: Dihydroxylammonium 3,3′-dinitro-5,5′-bis-1,2,4-triazole-1,1′-diolate (MAD-X1)	6
Semi-metallic bilayer borophene for lithium-ion batteries anode material: A first-principles study	6
Monoclinic mC28 carbon: A sp2-sp3 hybridized carbon allotrope with superhard and metallic properties	6
Effect of water on formic acid and formaldehyde decomposition on the TiO2 (110) surface	6
Y3+ doping induced phase segregation and its influence on luminescence of SrLaGa3O7: Mn4+	6
Higher-order harmonics generation based on near-field scattered laser pulse in Au-Si core-shell nanospheres	6
Graphical abstract TOC	6
Nanopore conductance controlled by pH: A Poisson–Nernst–Planck–Navier–Stokes model with polymer brushes	6
Graphical abstract TOC	6
Contends continued	6
Exploring superior photocatalytic behaviour of novel 2D/1D-NiFe2O4/Bi2O4 hybrid photocatalyst for efficacious degradation of methylene blue	6
Cubic water clusters as building blocks for self-assembly	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
Sensitive sensing platform based on NiO and NiO-Ni nanoparticles for electrochemical determination of Metronidazole	6
A theoretical study of Cs(I) adsorption on kaolinite basal surfaces	6
Editorial Board	6
Graphical abstract TOC Continued	6
content continued	6
ZIF-8 derived ZnFe2O4 nanoparticles as a high-performance anode material for lithium-ion batteries	6
Graphical abstract TOC	6