Chemical Physics

Article	Citations
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	107
A new ab initio potential energy surface and rovibrational spectra for the N2–N2O complex	81
CeO2 nanosheets for high performance aqueous battery systems	75
Blue luminescent properties of Ce3+/Gd3+ co-doped NaBaBO3 phosphors	66
Thiapillar[5]arenes: Structures, Properties, and Host-Guest chemistry	59
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	56
First-principles study of electronic properties of multilayer palgraphyne and BN palgraphyne-like sheets	47
Characterization of CZO thin films prepared by Sol – Gel dip coating technique with varied concentrations and annealed at different temperatures	46
The effect of laser repetition rate in second harmonic generation imaging and intensity detection	33
Vibrational spectra and ab initio investigations of CH3Br-water complexes isolated in neon matrix	33
The rate constant for the automerization of vinyl radical: A theoretical approach using the Complete Active Space Self Consistent Field method	32
Contents continued	31
Cross sections for elastic collisions of low-energy positrons with tetrachloroethylene (C	31
Rotational tunneling in molecular crystals revisited: Realization of pocket states	31
Polymorphic behavior in isoniazid-4-hydroxybenzoic acid hydrated cocrystals: A combined terahertz, Raman vibrational spectroscopy, and DFT analysis	30
An Implementation of DMET-CCSD(T) in Water Clusters: Reduced Scaling and Quality of Relative Energies	30
Facilistic preparation of zinc oxide nanoarrays on nickel foam via a one-step chemical bath method for photocatalysis	30
Pressure-induced structural phase transitions and metallization in cuprous oxide under different hydrostatic environments up to 25.3 GPa	30
The photoelectric properties of 2D ZnO/black phosphorus heterostructures with different electric field	28
High thermal insulation and optical conductivity of the 2D phase of MgX	28
Free energy reconstruction/decomposition from WHAM, force integration and free energy perturbation for an umbrella sampling simulation	28
Pseudocapacitive charge-storage properties of perovskite-based oxides Ca2-xSrxFeCoO6-δ (x = 0, 1)	27
Computational investigations of optoelectronic properties of K2ScAuX6 (X = Cl, Br) double perovskites for energy harvesting devices	27
Surface-active ionic liquids as drug carriers: A physico-chemical study	27
Global diabatic potential energy surfaces of the C2H system and dynamics studies of the C(3P) + CH → C2(X1Σ + g, a3Π) + H reaction	26

Nernst slope and the constant surface charge density behind the ion adsorption-origin membrane potential	25
Examination of saturation coverage of anisotropic particles with three distinctive orientations	25
Investigation on structural, mechanical, electronic, vibrational, thermophysical, optic, and hydrogen storage properties of K2CaH4 under pressures from 0 to 15 GPa	25
Graphical abstract TOC	24
Molecular study of an improved Wei energy potential for the halogens and gallium halides	24
Editorial Board	24
K2AlAgCl6: A new stable and eco-friendly double perovskite candidate for UV optoelectronic and thermoelectric devices	23
Modulation of electronic properties and band alignment in h-BN/diamond heterostructures with various dopants under biaxial strain	23
Single-layer and bilayer In2SeO2: Direct bandgap and reduced exciton binding from first-principles calculation	22
Adsorption of indoor hazardous gases on Zn and ZnO modified MoS<	22
Contents continued	22
Explanations of the changes of dynamics at the liquid-liquid transition in phosphonium ionic liquids	21
Studying the optical and electronic properties of Eu-doped CdSe phosphors using first principles calculations incorporating the spin orbit coupling method of DFT	21
Intrinsic thermoelectric performance enhancement of bi₂Al₄S₈ via carrier concentration and chemical potential engineering	21
Aluminum-doped T-graphene: An innovative platform for enhanced sensitivity in hydrogen cyanide detection	21
Construction of dual-output molecular logic circuit based on bovine serum albumin loaded with two fluorescent compounds	21
Influence of the molecular structure on physicochemical properties of choline carboxylate ionic liquids: A combined experimental and theoretical study	20
The global potential energy surface of the RbH2 system and dynamics studies of the H + RbH → Rb + H2 reaction	20
Nanotubular TiO2 films sensitized with CdTe quantum dots: Stability and adsorption distribution	20
Tailoring the physical properties of InSnX3 (X = F, Cl) perovskites via pressure: A path toward sustainable optoelectronics	20
Experimental study on the interaction forces between water droplets and mineral surfaces	20
Structural stability and electronic properties of fluorine-doped graphene	19
First-principles calculations to investigate structural, electronic and magnetic anisotropy energy of ZnFe	19
A porous B/L acid zeolite-based catalyst regulates and controls the degradation of biomass carbohydrates to produce levulinic acid/esters	19
Nitrogen and boron coordinating atoms adjust single-atom catalyst anchored on divacancy defect graphene for highly efficient electrochemical oxygen reduction	19
Theoretical analysis of the absorption of phenol blue dye in aqueous solution: the mutual influence of hydration and excitation	19
Modulated electronic properties of borophene nanoribbons using copper and oxygen atoms	19
Role of d-orbital electrons in tuning multifunctional spintronic action in pi-stacked Cn-C6H6-Fe-C6H6-C13-n	19
Electron-donating substituents allow boosted fluorescence emission wavelengths of Dihydropyridopyrazine functionalized xanthene	19
Ecofriendly high-performance low-cost Cu₂ZnSnSe₄ solar cells: Experimental characterization and SCAPS-1D simulation	19
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	19
Photogalvanic effect in the armchair and zigzag photodetectors based on the graphene-like BC3 monolayer	18
Integrated X-ray photoelectron spectroscopy and DFT investigations of DNA adsorption on nanostructured SiOx surface	18
Doping effects in the alanine-black phosphorene interactions: First principles studies	18
Full Q-space analysis of molecular dynamics effect on electron momentum profile of outer-valence orbitals of oxetane	18
Graphical abstract TOC	18
Relationship between the morphology and activity of a heterogeneous catalyst: A fractal geometry approach to CO oxidation over Fe2O3 nanoparticles	18
Ab initio relativistic potential energy surface with analytical long-range part of benzene-Rn complex and its application to intermolecular vibrations	18
Determining the stopping power of low kinetic energy Ne+ projectiles in self-Assembled monolayers	18
Effective electromagnetic wave absorption strategy: Unlocking the potential of NiCo2O4 as an absorber	17
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	17
Strain engineering of electronic and thermoelectric properties in MoS2/WSe2 bilayer Heterostructure	17
Silver nanostructure-decorated electrospun polycaprolactone Fibers as a potential wound dressing material	17
Exploring changes in structural, electronic and elastic properties of TiO2 under pressure: A DFT investigation	16
DFT study of the influence of Chalcogen substitution on the structural, mechanical, thermodynamic, magnetic, and electronic properties of Ag₃FeX₄ (X = S, Se, Te)	16
The Impact of Chemical Modifications on The Ionic Conductivity of Ionic Liquid Encapsulated in Carbon Nanotubes, Potential Application in Aluminum Ion Battery	16
Spectroscopic studies on Pr3+ doped YPO4 and LuPO4 upon vacuum ultraviolet (VUV) and synchrotron radiation excitation	16
How much does thermal nonequilibrium influence the overall atomic recombination during de-excitation?	16
The isomorphic dynamic properties of biomolecular matters and glass-forming materials	16
Modelling proton tunneling in hydrogen bonds through path integral method	16

Graphical abstract TOC	15
Graphical abstract TOC Continued	15
The photocatalysis application of a new carbon nitrogen material and atomic doping to improve photocatalytic efficiency	15
Crystal growth, density functional theory, and scintillation properties of TlMgX3 (X = Cl, Br, I)	15
Contents continued	15
Contents continued	15
Graphical abstract TOC	15
Crystallization and photophysical dynamics of Tris(8-hydroxyquinoline) aluminum crystals fabricated by micro-spacing sublimation method	15
Achieving molecular distinction in alcohols with femtosecond thermal lens spectroscopy	15
Ab initio based potential energy surface and kinetic studies of the H + HCF3 reaction	15
Graphical abstract TOC	15
Editorial Board	15
Controlling placement of quantum states in phosphorene nanoribbons using ligands	15
The Side-chain design of rhodamine dye and the performance research of photocatalytic hydrogen production system by the first principles	15
A novel class of BxCy as a high-performance anode material for Mg-ion batteries	15
Catalytic mechanisms and metal ion specificity of class II fructose-1,6-bisphosphatases: A QM/MM study	15
Canonical force fields for interatomic interactions	14
Purification of distinct nano shapes from a mixtures of rods and spheres	14
Editorial Board	14
Acetic acid-benzaldehyde solutions: FTIR studies, DFT, isosurface, NBO and QTAIM analyses	14
Sm3+ incorporated Ba2GdV3O11: Photometric and crystal analysis of the ultraviolet triggered nanophosphor with white emission	14
Micro-Raman study of H(l) precursor states of ultra-dense hydrogen H(0)	14
Graphical abstract TOC	14
Conformational analysis and water dynamics: a molecular dynamics study on the survival of a β-lactoglobulin peptide in the archaeological record	14
Hydrothermal synthesis of Cs0.3WO3 with uniform morphology and size via a dynamic balance of pH	14
Experimental and theoretical study of magnetic field effect on EIT resonances in a multilevel V-type atomic system	14
Theoretical study of bimetallic catalysts for NO reduction to ammonia on defective graphene	14
QM:QM studies on the mechanisms of interaction of alkenes with zeolitic Brønsted sites in H-FER	14
BC cone-shaped anodes for lithium-ion batteries	14
Editorial Board	13
Graphical abstract TOC	13
Dynamic study of photo-generated charge transport in BiI3 and Cs3Bi2I9	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
A first-principles investigation of structural, mechanical, electronic and magnetic properties of CsMgO3 perovskite	13
Theoretical calculation of infrared band transitions of the Pb2 molecule	13
Preparation of core–shell structured Cu2O@NH2-MIL-125(Ti) MOF and efficient photocatalytic degradation of methylene blue	13
Tactfully regulating the ESIPT mechanism of novel benzazolyl-4-quinolones fluorophore by atomic electronegativity	13
Unexpected formation of 2-methyl-1H-naphtho [2, 3-d] imidazole via decarboxylation governed mechanistic pathway	13
Graphical abstract TOC	13
First-principles calculation of structural, electronic, and superconducting properties of PuH , 6 ≤ x ≤ 10	13
Excited state intramolecular proton transfer in 1,4-dihydroxyanthraquinone	13
Elucidation of the pressure–induced phase transitions in l-ascorbic acid crystal through synchrotron XRD and Raman studies combined with first-principles calculations	13
Highly efficient photocatalytic hydroxylation of benzene by a novel Fenton-like system: Cu/Mn bimetallic MOF derived carbon-supported materials	13
Mutation in DNA: A quantum mechanical non-adiabatic model	12
Graphical abstract TOC	12
Understanding the nucleophilicity of para-substituted anilines in methanol: reactivity and computational analyses	12
Contents continued	12
Studies on electrical properties of PLD grown BiFeO3 - based layered MFIS heterostructure device	12
Editorial Board	12
DFT and TDDFT investigations of photovoltaic properties of triphenylamine based dyes: Impact of π-spacer tuning for DSSC with iodine and copper based redox shuttle	12
Highly-enhanced toluene gas-sensing behavior of high-valent metal-cations doped Co3O4 nanostructures derived from ZIF-67 MOF	12
Editorial Board	12
Hydrogen and halogen bonding in H2O-HF and H2O-F2 complexes	12
Experimental and theoretical gas-phase absorption spectra of thionated uracils	12
Mechanical property analysis of Cu Al functionally graded alloys under different crystallographic orientations	12
Reaction mechanism of methanol on 4H-SiC substrate surface: a density functional theory study	12
Green microemulsion systems with choline-based SAILs: Formulation and piperine delivery	12
First-Principles Investigation of Structural, Electronic, Elastic, Vibrational, and Thermodynamic Properties of HgSe in Zinc Blende (B3) and Cinnabar (B9) Phases	12
Characteristics of entrapped jet and cavity instability following the water entry of a superhydrophobic sphere	12
Nitrogen-Doped Single-Walled Carbon Nanotubes by Floating-Catalyst CVD Process	12
Theoretical and experimental photocatalytic implications of Co ions upon the SrTiO3 lattice	12
First-principles study of the monolayer MoSeTe for gas sensing applications	12
Gibbs equilibrium conditions and the thermodynamic limit	12
Sm3+ photoluminescence and excited-state dynamics in lithium-barium borate glasses co-doped with CuO	11
Mechanistic investigation into a bifunctional fluorescent probe based on excited state intramolecular double proton transfer process	11
Structural effects on heat capacity, moisture absorption and thermal expansion of epoxy-novolac polymers	11
Enhanced catalytic elimination of chlorobenzene over Ru/TiO2 modified with SnO2—Synergistic performance of oxidation and acidity	11
Study on highly efficient screening of HCl oxidation to Cl2 copper-based catalysts via a zeolite carrier: Performance and mechanism	11
Corrigendum to “Heat transfer in a non-isothermal walled square closed space filled with ternary hybrid nanofluids” [Chem. Phys. 577 (2024) 112133]	11
Single-phase white-emitting phosphors based on Eu2+-activated apatite-type Ba5(PO4)3Cl induced by (BO3)3− diadochic substitution	11
Structural evolution and electronic properties of medium-sized boron clusters doped with selenium	11
Investigating the possible NU1025 drug delivery with graphene and boron nitride nanosheets using DFT and molecular docking computations	11
From experimental exploration to mechanistic insight: Separation mechanism of ionic liquids for methanol-acetonitrile azeotrope	11
Natural plant extracts and phytochemicals as solar-cell sensitizers and UV protectors: Experimental and theoretical comparative assessments	11
Catalytic oxidation mechanism of CO on FeN2-doped graphene	11
The nuclear quadrupole moment of barium from the molecular method	11
DFT study on sensing properties of twisted nano graphene (C80H30) towards toxic sulfur gases (environmental pollution)	11
Alpha-substituent effect on the photodeprotection of 4,5-dimethoxy-2-nitrobenzyl acetate	11
Computational investigation of electronic, thermoelectric, and optical properties in Cs2Li	11
Mesopore engineering of Co3O4 nanoplates for enhanced detection of toluene vapor	11

Host-guest combination of chemical warfare agents with cucurbit[7]Uril: a theoretical investigation	11
Unveiling an electronic LogP analogue within the conceptual density functional theory framework	11
Graphical abstract TOC	10
Graphical abstract TOC	10
Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters	10
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	10
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	10
First-principles study of the monolayer SnSSe for gas sensing applications	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	10
A comparative analysis of powder ENDOR spectra of aromatic and aliphatic radicals by exact and 1st order simulation	10
Modeling the effects of thermal fluctuations on proton tunneling kinetics in systems with intermolecular hydrogen bonding	10
Exploiting the Bi-doping effect on the properties of NaNbO3 perovskite -type materials	10
Protection of chlorinated hydrocarbon as host-guest complex inside C60 fullerene	10
Exploring chemical bonding nature, weak exciton effect, electronic, optical and thermoelectric properties of NaReN2 via DFT computations	10
Dynamics and energetics of the K(2	10
contents continued	10
Graphical abstract TOC	10
Molecular Insight into hydrogen storage of H2 + CH4 sII hydrates	10
HTS/FTIR investigations in the spectral range 4000–600 cm−1 and BET method of specific surface area of various montmorillonite clays modified by monocationic and dicationic imidazolium ionic liquids	10
Enhancing interfacial thermal conductivity of copper-carbon nanotube array composite via metallic bonding: Molecular dynamics simulations	10
Cooperative and stabilization effects in hydrogen-bonded chains of microhydrated thymine: a QTAIM and TD-DFT study	9
Contents continued	9
SnS2 with different exposed crystal planes for NO2 gas sensing	9
The self-trapped holes in AlP:KH₂PO₄ crystals: A DFT + U description	9
Biosorption of Lead (II) and cadmium (II) ions from aqueous solution by buckwheat (Fagopyrum Esculentum) hulls biosorbent: kinetic, equilibrium and thermodynamic studies	9
Layer-dependent transport and optoelectronic properties in 2D all-inorganic Ruddlesden–Popper perovskite Cs2PbBr4	9
Vicinal effect on chlorination of diols	9
Fundamental insights into bulk polyvinylpyrrolidone (PVP): Combining DFT, molecular dynamics, and spectroscopic techniques	9
Mechanism of germanium doping in sphalerite on copper ion activation: A DFT study	9
Structural, Electronic, and Transport Properties of ATcO3 (A = Ag, Au, Cd): A First-Principles Study	9
Theoretical insights into the excited-state single and double proton transfer processes of DEASH in water	9
Graphical abstract TOC	9
Investigation of optical properties of Ce and Eu-doped Gd2SiO5 insights from GGA + U calculations	9
One-step synthesis of Ag-loaded Co3O4 as an efficient catalyst for the reduction of p-nitrophenol	9
Unraveling the thermodynamics of the CO2 driven precipitation of cellulose in aqueous NaOH	9
A comparative study on adiabatic and nonadiabatic dynamics of the H(2S) + NaH(X1Σ+) reaction	9
Competitive adsorption of water and collector molecules on sulfide mineral surfaces	9
In-situ anion exchange preparation of Ag2S/Ag2CrO4 core–shell heterojunction with enhanced visible-light photocatalytic activity	9
Editorial Board	9
Electron impact cross section of C5H10 isomers	9
Characterization of the binding interaction of anti-malarial alkaloid cryptolepine with HSA under physiological conditions using multi-spectroscopic and molecular docking techniques	9
Thermodynamic modeling of phase equilibrium in aqueous systems to recover boron acid from the brines	9
DFT investigation on the design and optimization of icosahedral and octahedral beryllium nitride (Be3N2)x fullerene analogue. A comparative study with isosymmetry carbon fullerene	9
Preparation of highly hydrophilic cesium ion sieve and its performance in adsorbing Cs+	8
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	8
Electronic transitions of the purpurin dye. UV-Vis polarization spectroscopy and quantum chemical predictions	8
Electronic transport properties of tetracene molecular junctions formed with different metallic electrodes	8
Contents continued	8
Graphical abstract TOC	8
The shift of excitation spectra at blue edge of emission (BEEmS) as a new methodology to probe heterogeneity	8
Preparation of NiO nanocrystals with different morphologies and their supercapacitive performance	8
Reactive molecular dynamics simulations of multicomponent models for RP-3 jet fuel in combustion at supercritical conditions: A comprehensive mechanism study	8
Unveiling the physical properties of group III-nitride ultrawide band gap semiconductors:	8
DFT study of hydrogen bonding between metal hydroxides and organic molecules containing N, O, S, and P heteroatoms: clusters vs. surfaces	8
Graphical abstract TOC	8
Scattering of N2 molecules from tungsten surfaces: crystallographic anisotropy effects in the energy exchanges	8
Effect of water on formic acid and formaldehyde decomposition on the TiO2 (110) surface	8
Exploring the thermodynamic stability and electronic structure of ZnNb₂O₆(001) surface through first-principles calculations	8
Significant nuclear quantum effect of proton in the reaction of phenol and hydroxyl radical	8
An efficient error-correction model to investigate the rotational structure and microwave spectrum of Ar–AgF complex	8
Relay recognition of Cu2+ and S2− using naphthalimide-based fluorescent probe and its applications in molecular logic gate and bioimaging	8
First-principles study on crystal structure, mechanical thermodynamics, and electronic properties of perovskite energetic materials under high pressure	8
Mechanistic insights into the hydrogen evolution reaction catalyzed by Co MoP (n = 1–5) clusters	8
Graphical abstract TOC	8
A theoretical study on the interaction of orthosilicic acid with water molecules	8
Anchoring ability and catalytic activity of B2C2 monolayer as the lithium-sulfur batteries cathode materials: A first principle calculation	8
Tissue evolution of Al0.67Cu0.33 alloy during melting and solidification by molecular dynamics simulation	7
Volumetric phase transitions in a bulky ionic liquid: trihexyl(tetradecyl)phosphonium hexafluorophosphate	7
Influence of Mo + F incorporation and point of zero charge on the dye degradation efficacy of ZnO thin films	7
Editorial Board	7
The response of structure and vibrational modes of 1, 3-diamino-2, 4, 6-trinitrobenzene (DATB) to pressure	7
Enhancing HER and OER through the synergetic effect of metal and ligand in a metal-organic framework, a density functional theory study	7
Graphical abstract TOC	7
Graphical abstract TOC	7
Machine learning assisted prediction of copper-based catalysts towards carbon dioxide electroreduction into carbon monoxide	7
Could organoaluminium complexes act as prominent TADF emitters for designing efficient diode devices? A DFT/TDA simulation study	7
The adsorption of tetracycline, ciprofloxacin on reduced graphene oxide surfaces: Role of intermolecular interaction	7
Effect of water content on transport properties and interactions of amino-functionalized ionic liquids	7
Sensitive sensing platform based on NiO and NiO-Ni nanoparticles for electrochemical determination of Metronidazole	7
Cobalt doped NiO/MWCNT hybrid micro flowers for supercapacitor applications	7
Quantum chemical investigation of choline chloride-based deep eutectic solvents	7
Revealing the interfacial and interior effects on transport behaviors of fluids through ultra-thin covalent organic framework nanosheets	7
Extrusion of carbon with SON in heterocycles for enhanced static and dynamic hyperpolarizabilities and light harvesting efficiencies	7
Effect of different valence cation vacancies and interstitial H on the photocatalytic performance of two-dimensional GaN:(O/C)	7
Y3+ doping induced phase segregation and its influence on luminescence of SrLaGa3O7: Mn4+	7
Understanding the alkali fusion activation mechanism of quartz treated by sodium hydroxide at atomic level	7
First-principles study of ga-doped γ-TiAl intermetallic compound	7
Cubic water clusters as building blocks for self-assembly	7
Comparison of adsorption ability of PAM, APAM and CPAM on Sodium-Montmorllonite surface: A molecular dynamics study	7
Editorial Board	7
First-Principles evaluation of Lead-Free X2NaIO6 (X=Sr, Ba) Double-Perovskite: For optoelectronic and solar cell applications	7
Decomposition mechanism of isoprenoid p-cymene during supercritical water gasification by ReaxFF simulation	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
Semi-metallic bilayer borophene for lithium-ion batteries anode material: A first-principles study	7
Choline chloride-Urea based deep eutectic Solvent: Characterization, interfacial behavior and Synergism in binary (surfactant) systems	7