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	105
Pressure-induced structural phase transitions and metallization in cuprous oxide under different hydrostatic environments up to 25.3 GPa	77
A new ab initio potential energy surface and rovibrational spectra for the N2–N2O complex	75
Facilistic preparation of zinc oxide nanoarrays on nickel foam via a one-step chemical bath method for photocatalysis	65
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	55
Surface-active ionic liquids as drug carriers: A physico-chemical study	47
Free energy reconstruction/decomposition from WHAM, force integration and free energy perturbation for an umbrella sampling simulation	46
CeO2 nanosheets for high performance aqueous battery systems	33
Investigation on structural, mechanical, electronic, vibrational, thermophysical, optic, and hydrogen storage properties of K2CaH4 under pressures from 0 to 15 GPa	32
Thiapillar[5]arenes: Structures, Properties, and Host-Guest chemistry	32
Pseudocapacitive charge-storage properties of perovskite-based oxides Ca2-xSrxFeCoO6-δ (x = 0, 1)	31
Computational investigations of optoelectronic properties of K2ScAuX6 (X = Cl, Br) double perovskites for energy harvesting devices	31
The photoelectric properties of 2D ZnO/black phosphorus heterostructures with different electric field	31
Vibrational spectra and ab initio investigations of CH3Br-water complexes isolated in neon matrix	30
Cross sections for elastic collisions of low-energy positrons with tetrachloroethylene (C	29
The rate constant for the automerization of vinyl radical: A theoretical approach using the Complete Active Space Self Consistent Field method	29
Characterization of CZO thin films prepared by Sol – Gel dip coating technique with varied concentrations and annealed at different temperatures	28
Contents continued	28
Rotational tunneling in molecular crystals revisited: Realization of pocket states	28
The effect of laser repetition rate in second harmonic generation imaging and intensity detection	27
Nernst slope and the constant surface charge density behind the ion adsorption-origin membrane potential	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
Blue luminescent properties of Ce3+/Gd3+ co-doped NaBaBO3 phosphors	26
An Implementation of DMET-CCSD(T) in Water Clusters: Reduced Scaling and Quality of Relative Energies	25

Graphical abstract TOC	24
Polymorphic behavior in isoniazid-4-hydroxybenzoic acid hydrated cocrystals: A combined terahertz, Raman vibrational spectroscopy, and DFT analysis	24
Examination of saturation coverage of anisotropic particles with three distinctive orientations	24
High thermal insulation and optical conductivity of the 2D phase of MgX	24
Molecular study of an improved Wei energy potential for the halogens and gallium halides	23
Editorial Board	23
Adsorption of indoor hazardous gases on Zn and ZnO modified MoS<	22
Modulation of electronic properties and band alignment in h-BN/diamond heterostructures with various dopants under biaxial strain	22
K2AlAgCl6: A new stable and eco-friendly double perovskite candidate for UV optoelectronic and thermoelectric devices	22
Explanations of the changes of dynamics at the liquid-liquid transition in phosphonium ionic liquids	21
Intrinsic thermoelectric performance enhancement of bi₂Al₄S₈ via carrier concentration and chemical potential engineering	21
Single-layer and bilayer In2SeO2: Direct bandgap and reduced exciton binding from first-principles calculation	21
Contents continued	21
Construction of dual-output molecular logic circuit based on bovine serum albumin loaded with two fluorescent compounds	21
Study on the ability of MIL-101(Cr)-NH2 composite membranes to remove naproxen from aqueous solutions; a molecular dynamics simulation	20
Strain engineering of electronic and thermoelectric properties in MoS2/WSe2 bilayer Heterostructure	20
Aluminum-doped T-graphene: An innovative platform for enhanced sensitivity in hydrogen cyanide detection	20
Studying the optical and electronic properties of Eu-doped CdSe phosphors using first principles calculations incorporating the spin orbit coupling method of DFT	20
Photogalvanic effect in the armchair and zigzag photodetectors based on the graphene-like BC3 monolayer	20
Experimental study on the interaction forces between water droplets and mineral surfaces	19
First-principles calculations to investigate structural, electronic and magnetic anisotropy energy of ZnFe	19
Tailoring the physical properties of InSnX3 (X = F, Cl) perovskites via pressure: A path toward sustainable optoelectronics	19
Nanotubular TiO2 films sensitized with CdTe quantum dots: Stability and adsorption distribution	19
Influence of the molecular structure on physicochemical properties of choline carboxylate ionic liquids: A combined experimental and theoretical study	19
Theoretical analysis of the absorption of phenol blue dye in aqueous solution: the mutual influence of hydration and excitation	18
Integrated X-ray photoelectron spectroscopy and DFT investigations of DNA adsorption on nanostructured SiOx surface	18
Graphical abstract TOC	18
The global potential energy surface of the RbH2 system and dynamics studies of the H + RbH → Rb + H2 reaction	18
Role of d-orbital electrons in tuning multifunctional spintronic action in pi-stacked Cn-C6H6-Fe-C6H6-C13-n	18
Determining the stopping power of low kinetic energy Ne+ projectiles in self-Assembled monolayers	18
Doping effects in the alanine-black phosphorene interactions: First principles studies	18
Electron-donating substituents allow boosted fluorescence emission wavelengths of Dihydropyridopyrazine functionalized xanthene	18
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	18
Full Q-space analysis of molecular dynamics effect on electron moment	18
Ab initio relativistic potential energy surface with analytical long-range part of benzene-Rn complex and its application to intermolecular vibrations	18
Nitrogen and boron coordinating atoms adjust single-atom catalyst anchored on divacancy defect graphene for highly efficient electrochemical oxygen reduction	17
Exploring changes in structural, electronic and elastic properties of TiO2 under pressure: A DFT investigation	17
Relationship between the morphology and activity of a heterogeneous catalyst: A fractal geometry approach to CO oxidation over Fe2O3 nanoparticles	17
Modelling proton tunneling in hydrogen bonds through path integral method	17
How much does thermal nonequilibrium influence the overall atomic recombination during de-excitation?	17
DFT study of the influence of Chalcogen substitution on the structural, mechanical, thermodynamic, magnetic, and electronic properties of Ag₃FeX₄ (X = S, Se, Te)	17
The isomorphic dynamic properties of biomolecular matters and glass-forming materials	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	16
Structural stability and electronic properties of fluorine-doped graphene	16
Ecofriendly high-performance low-cost Cu₂ZnSnSe₄ solar cells: Experimental characterization and SCAPS-1D simulation	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
Contents continued	15
Modulated electronic properties of borophene nanoribbons using copper and oxygen atoms	15
Editorial Board	15

Contents continued	15
Graphical abstract TOC	15
Catalytic mechanisms and metal ion specificity of class II fructose-1,6-bisphosphatases: A QM/MM study	15
A porous B/L acid zeolite-based catalyst regulates and controls the degradation of biomass carbohydrates to produce levulinic acid/esters	15
Crystallization and photophysical dynamics of Tris(8-hydroxyquinoline) aluminum crystals fabricated by micro-spacing sublimation method	15
Graphical abstract TOC	15
Silver nanostructure-decorated electrospun polycaprolactone Fibers as a potential wound dressing material	15
Effective electromagnetic wave absorption strategy: Unlocking the potential of NiCo2O4 as an absorber	15
Graphical abstract TOC Continued	15
Graphical abstract TOC	14
Purification of distinct nano shapes from a mixtures of rods and spheres	14
Micro-Raman study of H(l) precursor states of ultra-dense hydrogen H(0)	14
Making optical excitations visible – An exciton wavefunction extension to the time-dependent configuration interaction method	14
Experimental and theoretical study of magnetic field effect on EIT resonances in a multilevel V-type atomic system	14
BC cone-shaped anodes for lithium-ion batteries	14
Canonical force fields for interatomic interactions	14
Controlling placement of quantum states in phosphorene nanoribbons using ligands	14
Ab initio based potential energy surface and kinetic studies of the H + HCF3 reaction	14
Editorial Board	14
Hydrothermal synthesis of Cs0.3WO3 with uniform morphology and size via a dynamic balance of pH	14
Sm3+ incorporated Ba2GdV3O11: Photometric and crystal analysis of the ultraviolet triggered nanophosphor with white emission	14
Unexpected formation of 2-methyl-1H-naphtho [2, 3-d] imidazole via decarboxylation governed mechanistic pathway	14
Theoretical study of bimetallic catalysts for NO reduction to ammonia on defective graphene	14
First-principles calculation of structural, electronic, and superconducting properties of PuH , 6 ≤ x ≤ 10	14
A novel class of BxCy as a high-performance anode material for Mg-ion batteries	14
Crystal growth, density functional theory, and scintillation properties of TlMgX3 (X = Cl, Br, I)	13
A first-principles investigation of structural, mechanical, electronic and magnetic properties of CsMgO3 perovskite	13
The photocatalysis application of a new carbon nitrogen material and atomic doping to improve photocatalytic efficiency	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
Preparation of core–shell structured Cu2O@NH2-MIL-125(Ti) MOF and efficient photocatalytic degradation of methylene blue	13
Highly efficient photocatalytic hydroxylation of benzene by a novel Fenton-like system: Cu/Mn bimetallic MOF derived carbon-supported materials	13
QM:QM studies on the mechanisms of interaction of alkenes with zeolitic Brønsted sites in H-FER	13
Dynamic study of photo-generated charge transport in BiI3 and Cs3Bi2I9	13
The Side-chain design of rhodamine dye and the performance research of photocatalytic hydrogen production system by the first principles	13
Conformational analysis and water dynamics: a molecular dynamics study on the survival of a β-lactoglobulin peptide in the archaeological record	13
Acetic acid-benzaldehyde solutions: FTIR studies, DFT, isosurface, NBO and QTAIM analyses	13
Excited state intramolecular proton transfer in 1,4-dihydroxyanthraquinone	13
Tactfully regulating the ESIPT mechanism of novel benzazolyl-4-quinolones fluorophore by atomic electronegativity	13
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
Studies on electrical properties of PLD grown BiFeO3 - based layered MFIS heterostructure device	12
Contents continued	12
Hydrogen and halogen bonding in H2O-HF and H2O-F2 complexes	12
Graphical abstract TOC	12
Graphical abstract TOC	12
Highly-enhanced toluene gas-sensing behavior of high-valent metal-cations doped Co3O4 nanostructures derived from ZIF-67 MOF	12
Editorial Board	12
Editorial Board	12
Theoretical and experimental photocatalytic implications of Co ions upon the SrTiO3 lattice	12
Gibbs equilibrium conditions and the thermodynamic limit	12
Theoretical calculation of infrared band transitions of the Pb2 molecule	12
Understanding the nucleophilicity of para-substituted anilines in methanol: reactivity and computational analyses	12
Mutation in DNA: A quantum mechanical non-adiabatic model	12
Editorial Board	12
First-principles study of the monolayer MoSeTe for gas sensing applications	12
Characteristics of entrapped jet and cavity instability following the water entry of a superhydrophobic sphere	12
Experimental and theoretical gas-phase absorption spectra of thionated uracils	12
Achieving molecular distinction in alcohols with femtosecond thermal lens spectroscopy	12
First-Principles Investigation of Structural, Electronic, Elastic, Vibrational, and Thermodynamic Properties of HgSe in Zinc Blende (B3) and Cinnabar (B9) Phases	12
Nitrogen-Doped Single-Walled Carbon Nanotubes by Floating-Catalyst CVD Process	12
Green microemulsion systems with choline-based SAILs: Formulation and piperine delivery	12
Alpha-substituent effect on the photodeprotection of 4,5-dimethoxy-2-nitrobenzyl acetate	11
In-situ anion exchange preparation of Ag2S/Ag2CrO4 core–shell heterojunction with enhanced visible-light photocatalytic activity	11
Investigating the possible NU1025 drug delivery with graphene and boron nitride nanosheets using DFT and molecular docking computations	11
Theoretical insights into the excited-state single and double proton transfer processes of DEASH in water	11
Single-phase white-emitting phosphors based on Eu2+-activated apatite-type Ba5(PO4)3Cl induced by (BO3)3− diadochic substitution	11
Cooperative and stabilization effects in hydrogen-bonded chains of microhydrated thymine: a QTAIM and TD-DFT study	11
Mesopore engineering of Co3O4 nanoplates for enhanced detection of toluene vapor	11
Structural evolution and electronic properties of medium-sized boron clusters doped with selenium	11
DFT study on sensing properties of twisted nano graphene (C80H30) towards toxic sulfur gases (environmental pollution)	11
From experimental exploration to mechanistic insight: Separation mechanism of ionic liquids for methanol-acetonitrile azeotrope	11
Computational investigation of electronic, thermoelectric, and optical properties in Cs2Li	11
Sm3+ photoluminescence and excited-state dynamics in lithium-barium borate glasses co-doped with CuO	11
Enhanced catalytic elimination of chlorobenzene over Ru/TiO2 modified with SnO2—Synergistic performance of oxidation and acidity	11
Structural effects on heat capacity, moisture absorption and thermal expansion of epoxy-novolac polymers	11
Reaction mechanism of methanol on 4H-SiC substrate surface: a density functional theory study	11
Mechanism of germanium doping in sphalerite on copper ion activation: A DFT study	11
Unveiling an electronic LogP analogue within the conceptual density functional theory framework	11
Catalytic oxidation mechanism of CO on FeN2-doped graphene	10
Enhancing interfacial thermal conductivity of copper-carbon nanotube array composite via metallic bonding: Molecular dynamics simulations	10
Graphical abstract TOC	10

Graphical abstract TOC	10
Exploring chemical bonding nature, weak exciton effect, electronic, optical and thermoelectric properties of NaReN2 via DFT computations	10
Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters	10
Host-guest combination of chemical warfare agents with cucurbit[7]Uril: a theoretical investigation	10
Protection of chlorinated hydrocarbon as host-guest complex inside C60 fullerene	10
Structural, Electronic, and Transport Properties of ATcO3 (A = Ag, Au, Cd): A First-Principles Study	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
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
Modeling the effects of thermal fluctuations on proton tunneling kinetics in systems with intermolecular hydrogen bonding	10
Study on highly efficient screening of HCl oxidation to Cl2 copper-based catalysts via a zeolite carrier: Performance and mechanism	10
Corrigendum to “Heat transfer in a non-isothermal walled square closed space filled with ternary hybrid nanofluids” [Chem. Phys. 577 (2024) 112133]	10
Molecular Insight into hydrogen storage of H2 + CH4 sII hydrates	10
The nuclear quadrupole moment of barium from the molecular method	10
Dynamics and energetics of the K(2	10
contents continued	10
A comparative analysis of powder ENDOR spectra of aromatic and aliphatic radicals by exact and 1st order simulation	10
Graphical abstract TOC	10
Natural plant extracts and phytochemicals as solar-cell sensitizers and UV protectors: Experimental and theoretical comparative assessments	10
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
Chemically modified antimonene for the detection of toxic dichlorobenzene and trichlorobenzene: a comprehensive DFT and COHP analysis	9
Competitive adsorption of water and collector molecules on sulfide mineral surfaces	9
Editorial Board	9
Layer-dependent transport and optoelectronic properties in 2D all-inorganic Ruddlesden–Popper perovskite Cs2PbBr4	9
Significant nuclear quantum effect of proton in the reaction of phenol and hydroxyl radical	9
Unraveling the thermodynamics of the CO2 driven precipitation of cellulose in aqueous NaOH	9
Vicinal effect on chlorination of diols	9
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	9
SnS2 with different exposed crystal planes for NO2 gas sensing	9
Preparation of highly hydrophilic cesium ion sieve and its performance in adsorbing Cs+	9
Fundamental insights into bulk polyvinylpyrrolidone (PVP): Combining DFT, molecular dynamics, and spectroscopic techniques	9
Anchoring ability and catalytic activity of B2C2 monolayer as the lithium-sulfur batteries cathode materials: A first principle calculation	9
Graphical abstract TOC	9
A comparative study on adiabatic and nonadiabatic dynamics of the H(2S) + NaH(X1Σ+) reaction	9
Exploiting the Bi-doping effect on the properties of NaNbO3 perovskite -type materials	9
Electronic transport properties of tetracene molecular junctions formed with different metallic electrodes	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
Thermodynamic modeling of phase equilibrium in aqueous systems to recover boron acid from the brines	9
Electron impact cross section of C5H10 isomers	9
Contents continued	9
One-step synthesis of Ag-loaded Co3O4 as an efficient catalyst for the reduction of p-nitrophenol	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
Investigation of optical properties of Ce and Eu-doped Gd2SiO5 insights from GGA + U calculations	8
Electronic transitions of the purpurin dye. UV-Vis polarization spectroscopy and quantum chemical predictions	8
DFT study of hydrogen bonding between metal hydroxides and organic molecules containing N, O, S, and P heteroatoms: clusters vs. surfaces	8
Contents continued	8
Graphical abstract TOC	8
The self-trapped holes in AlP:KH₂PO₄ crystals: A DFT + U description	8
Preparation of NiO nanocrystals with different morphologies and their supercapacitive performance	8
Characterization of the binding interaction of anti-malarial alkaloid cryptolepine with HSA under physiological conditions using multi-spectroscopic and molecular docking techniques	8
First-principles study on crystal structure, mechanical thermodynamics, and electronic properties of perovskite energetic materials under high pressure	8
Reactive molecular dynamics simulations of multicomponent models for RP-3 jet fuel in combustion at supercritical conditions: A comprehensive mechanism study	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
Relay recognition of Cu2+ and S2− using naphthalimide-based fluorescent probe and its applications in molecular logic gate and bioimaging	8
Biosorption of Lead (II) and cadmium (II) ions from aqueous solution by buckwheat (Fagopyrum Esculentum) hulls biosorbent: kinetic, equilibrium and thermodynamic studies	8
Unveiling the physical properties of group III-nitride ultrawide band gap semiconductors:	8
Graphical abstract TOC	8
Mechanistic insights into the hydrogen evolution reaction catalyzed by Co MoP (n = 1–5) clusters	8
Graphical abstract TOC	8
An efficient error-correction model to investigate the rotational structure and microwave spectrum of Ar–AgF complex	8
Direct Z-scheme heterojunction rutile-TiO2/g-C3N4 catalyst constructed by solid grinding method for photocatalysis degradation	7
Computational explorations of Lead-free double perovskite Na2ScCuX6 (X = F, I) compounds for optoelectronics applications	7
The adsorption of tetracycline, ciprofloxacin on reduced graphene oxide surfaces: Role of intermolecular interaction	7
Could organoaluminium complexes act as prominent TADF emitters for designing efficient diode devices? A DFT/TDA simulation study	7
Understanding the alkali fusion activation mechanism of quartz treated by sodium hydroxide at atomic level	7
Comparison of adsorption ability of PAM, APAM and CPAM on Sodium-Montmorllonite surface: A molecular dynamics study	7
Sensitive sensing platform based on NiO and NiO-Ni nanoparticles for electrochemical determination of Metronidazole	7
Decomposition mechanism of isoprenoid p-cymene during supercritical water gasification by ReaxFF simulation	7
Y3+ doping induced phase segregation and its influence on luminescence of SrLaGa3O7: Mn4+	7
Choline chloride-Urea based deep eutectic Solvent: Characterization, interfacial behavior and Synergism in binary (surfactant) systems	7
Intermolecular interactions between nucleoside, amino acid, and water molecules probed by ultraviolet photodissociation in the gas phase	7
Effect of different valence cation vacancies and interstitial H on the photocatalytic performance of two-dimensional GaN:(O/C)	7
Exploring superior photocatalytic behaviour of novel 2D/1D-NiFe2O4/Bi2O4 hybrid photocatalyst for efficacious degradation of methylene blue	7
Editorial Board	7
Influence of Mo + F incorporation and point of zero charge on the dye degradation efficacy of ZnO thin films	7
Nanocasting synthesis and highly-improved toluene gas-sensing performance of Co3O4 nanowires with high-valence Sn-doping	7
The shift of excitation spectra at blue edge of emission (BEEmS) as a new methodology to probe heterogeneity	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
Helical and antiparallel structures from truncated long-range interactions in water and dipolar spins	7
Exploring the thermodynamic stability and electronic structure of ZnNb₂O₆(001) surface through first-principles calculations	7
The Hamiltonian–Topological Transform from atoms to frontier orbitals	7
ZIF-8 derived ZnFe2O4 nanoparticles as a high-performance anode material for lithium-ion batteries	7
First-principles study of ga-doped γ-TiAl intermetallic compound	7
Tissue evolution of Al0.67Cu0.33 alloy during melting and solidification by molecular dynamics simulation	7
Development of a ReaxFF potential for lanthanum-based endohedral metallofullerenes and molecular dynamics simulations of their formation mechanism	7
Volumetric phase transitions in a bulky ionic liquid: trihexyl(tetradecyl)phosphonium hexafluorophosphate	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
Graphical abstract TOC	7
Editorial Board	7
Revealing the interfacial and interior effects on transport behaviors of fluids through ultra-thin covalent organic framework nanosheets	7
Graphical abstract TOC	7
Cubic water clusters as building blocks for self-assembly	7
Effect of water content on transport properties and interactions of amino-functionalized ionic liquids	7