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	117
A new ab initio potential energy surface and rovibrational spectra for the N2–N2O complex	83
CeO2 nanosheets for high performance aqueous battery systems	76
Blue luminescent properties of Ce3+/Gd3+ co-doped NaBaBO3 phosphors	60
Thiapillar[5]arenes: Structures, Properties, and Host-Guest chemistry	49
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	48
Characterization of CZO thin films prepared by Sol – Gel dip coating technique with varied concentrations and annealed at different temperatures	39
The effect of laser repetition rate in second harmonic generation imaging and intensity detection	36
Vibrational spectra and ab initio investigations of CH3Br-water complexes isolated in neon matrix	35
The rate constant for the automerization of vinyl radical: A theoretical approach using the Complete Active Space Self Consistent Field method	34
Rotational tunneling in molecular crystals revisited: Realization of pocket states	34
Cross sections for elastic collisions of low-energy positrons with tetrachloroethylene (C	34
Contents continued	34
Surface-active ionic liquids as drug carriers: A physico-chemical study	33
Polymorphic behavior in isoniazid-4-hydroxybenzoic acid hydrated cocrystals: A combined terahertz, Raman vibrational spectroscopy, and DFT analysis	33
Facile synthesis of thin, extra-straight silver nanowires via a novel single-step modification for high-performance SERS detection of thiram	32
Molecular insights into acetonitrile-water separation by liquid-liquid extraction using water-choline chloride deep eutectic solvent	32
Pressure-induced structural phase transitions and metallization in cuprous oxide under different hydrostatic environments up to 25.3 GPa	30
Pseudocapacitive charge-storage properties of perovskite-based oxides Ca2-xSrxFeCoO6-δ (x = 0, 1)	30
Free energy reconstruction/decomposition from WHAM, force integration and free energy perturbation for an umbrella sampling simulation	29
Facilistic preparation of zinc oxide nanoarrays on nickel foam via a one-step chemical bath method for photocatalysis	29
An Implementation of DMET-CCSD(T) in Water Clusters: Reduced Scaling and Quality of Relative Energies	28
Global diabatic potential energy surfaces of the C2H system and dynamics studies of the C(3P) + CH → C2(X1Σ + g, a3Π) + H reaction	27
First-principles study of electronic properties of multilayer palgraphyne and BN palgraphyne-like sheets	27
Computational investigations of optoelectronic properties of K2ScAuX6 (X = Cl, Br) double perovskites for energy harvesting devices	26

The photoelectric properties of 2D ZnO/black phosphorus heterostructures with different electric field	25
Nernst slope and the constant surface charge density behind the ion adsorption-origin membrane potential	25
Investigation on structural, mechanical, electronic, vibrational, thermophysical, optic, and hydrogen storage properties of K2CaH4 under pressures from 0 to 15 GPa	25
Beyond conventional DFT: AIMD and phonon stability, carrier physics, photocatalysis, and photovoltaic device modeling of lead-free double perovskites X2MgZnBr6 (X = Rb, Cs)	24
Graphical abstract TOC	24
High thermal insulation and optical conductivity of the 2D phase of MgX	24
Examination of saturation coverage of anisotropic particles with three distinctive orientations	24
Editorial Board	22
Modulation of electronic properties and band alignment in h-BN/diamond heterostructures with various dopants under biaxial strain	22
Molecular study of an improved Wei energy potential for the halogens and gallium halides	22
Construction of dual-output molecular logic circuit based on bovine serum albumin loaded with two fluorescent compounds	21
Contents continued	21
Influence of the molecular structure on physicochemical properties of choline carboxylate ionic liquids: A combined experimental and theoretical study	21
Aluminum-doped T-graphene: An innovative platform for enhanced sensitivity in hydrogen cyanide detection	21
Tailoring the physical properties of InSnX3 (X = F, Cl) perovskites via pressure: A path toward sustainable optoelectronics	21
Single-layer and bilayer In2SeO2: Direct bandgap and reduced exciton binding from first-principles calculation	21
Nanotubular TiO2 films sensitized with CdTe quantum dots: Stability and adsorption distribution	21
Theoretical analysis of the absorption of phenol blue dye in aqueous solution: the mutual influence of hydration and excitation	21
Mechanistic investigation of peroxyl radical scavenging by benzylisoquinoline alkaloids: role of hydrogen transfer and acid–base speciation	20
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	20
Full Q-space analysis of molecular dynamics effect on electron momentum profile of outer-valence orbitals of oxetane	20
Effective electromagnetic wave absorption strategy: Unlocking the potential of NiCo2O4 as an absorber	20
Graphical abstract TOC	20
Relationship between the morphology and activity of a heterogeneous catalyst: A fractal geometry approach to CO oxidation over Fe2O3 nanoparticles	20
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	20
Ab initio relativistic potential energy surface with analytical long-range part of benzene-Rn complex and its application to intermolecular vibrations	20
Doping effects in the alanine-black phosphorene interactions: First principles studies	20
Determining the stopping power of low kinetic energy Ne+ projectiles in self-Assembled monolayers	20
DFT study elucidates heteroatoms doping effects on electrocatalytic water splitting over MoP/CoP	20
The Impact of Chemical Modifications on The Ionic Conductivity of Ionic Liquid Encapsulated in Carbon Nanotubes, Potential Application in Aluminum Ion Battery	19
Exploring changes in structural, electronic and elastic properties of TiO2 under pressure: A DFT investigation	19
DFT study of the influence of Chalcogen substitution on the structural, mechanical, thermodynamic, magnetic, and electronic properties of Ag₃FeX₄ (X = S, Se, Te)	19
Strain engineering of electronic and thermoelectric properties in MoS2/WSe2 bilayer Heterostructure	19
Modelling proton tunneling in hydrogen bonds through path integral method	18
The global potential energy surface of the RbH2 system and dynamics studies of the H + RbH → Rb + H2 reaction	18
Graphical abstract TOC	18
Modulated electronic properties of borophene nanoribbons using copper and oxygen atoms	18
How much does thermal nonequilibrium influence the overall atomic recombination during de-excitation?	18
Adsorption of indoor hazardous gases on Zn and ZnO modified MoS<	18
Electron-donating substituents allow boosted fluorescence emission wavelengths of Dihydropyridopyrazine functionalized xanthene	18
Ecofriendly high-performance low-cost Cu₂ZnSnSe₄ solar cells: Experimental characterization and SCAPS-1D simulation	17
Silver nanostructure-decorated electrospun polycaprolactone Fibers as a potential wound dressing material	17
Integrated X-ray photoelectron spectroscopy and DFT investigations of DNA adsorption on nanostructured SiOx surface	17
The isomorphic dynamic properties of biomolecular matters and glass-forming materials	17
Spectroscopic studies on Pr3+ doped YPO4 and LuPO4 upon vacuum ultraviolet (VUV) and synchrotron radiation excitation	17
K2AlAgCl6: A new stable and eco-friendly double perovskite candidate for UV optoelectronic and thermoelectric devices	17
Nitrogen and boron coordinating atoms adjust single-atom catalyst anchored on divacancy defect graphene for highly efficient electrochemical oxygen reduction	17
Explanations of the changes of dynamics at the liquid-liquid transition in phosphonium ionic liquids	17
Intrinsic thermoelectric performance enhancement of bi₂Al₄S₈ via carrier concentration and chemical potential engineering	16
Catalytic mechanisms and metal ion specificity of class II fructose-1,6-bisphosphatases: A QM/MM study	16

Graphical abstract TOC	16
Editorial Board	16
Controlling placement of quantum states in phosphorene nanoribbons using ligands	16
A porous B/L acid zeolite-based catalyst regulates and controls the degradation of biomass carbohydrates to produce levulinic acid/esters	16
Studying the optical and electronic properties of Eu-doped CdSe phosphors using first principles calculations incorporating the spin orbit coupling method of DFT	16
Graphical abstract TOC	16
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)	16
Crystallization and photophysical dynamics of Tris(8-hydroxyquinoline) aluminum crystals fabricated by micro-spacing sublimation method	16
Photogalvanic effect in the armchair and zigzag photodetectors based on the graphene-like BC3 monolayer	16
Structural stability and electronic properties of fluorine-doped graphene	16
First-principles calculations to investigate structural, electronic and magnetic anisotropy energy of ZnFe	16
Contents continued	16
Theoretical study of SnS2/PtSe2 heterojunction as an anode material for Ca-ion batteries	16
Contents continued	16
The Side-chain design of rhodamine dye and the performance research of photocatalytic hydrogen production system by the first principles	15
Ab initio based potential energy surface and kinetic studies of the H + HCF3 reaction	15
Micro-Raman study of H(l) precursor states of ultra-dense hydrogen H(0)	15
Dynamical properties of nanosized-water droplets	15
Editorial Board	15
A novel class of BxCy as a high-performance anode material for Mg-ion batteries	15
Experimental and theoretical study of magnetic field effect on EIT resonances in a multilevel V-type atomic system	15
Purification of distinct nano shapes from a mixtures of rods and spheres	15
Theoretical study of bimetallic catalysts for NO reduction to ammonia on defective graphene	14
Acetic acid-benzaldehyde solutions: FTIR studies, DFT, isosurface, NBO and QTAIM analyses	14
BC cone-shaped anodes for lithium-ion batteries	14
Graphical abstract TOC	14
Sm3+ incorporated Ba2GdV3O11: Photometric and crystal analysis of the ultraviolet triggered nanophosphor with white emission	14
Editorial Board	14
QM:QM studies on the mechanisms of interaction of alkenes with zeolitic Brønsted sites in H-FER	14
Canonical force fields for interatomic interactions	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
Unexpected formation of 2-methyl-1H-naphtho [2, 3-d] imidazole via decarboxylation governed mechanistic pathway	13
A first-principles investigation of structural, mechanical, electronic and magnetic properties of CsMgO3 perovskite	13
Graphical abstract TOC	13
Tactfully regulating the ESIPT mechanism of novel benzazolyl-4-quinolones fluorophore by atomic electronegativity	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
The photocatalysis application of a new carbon nitrogen material and atomic doping to improve photocatalytic efficiency	13
Dynamic study of photo-generated charge transport in BiI3 and Cs3Bi2I9	13
Tuning the optical–shielding trade-off in ZnCl2-doped Lead–calcium Boro–arsenate glasses	13
Highly efficient photocatalytic hydroxylation of benzene by a novel Fenton-like system: Cu/Mn bimetallic MOF derived carbon-supported materials	13
First-principles calculation of structural, electronic, and superconducting properties of PuH , 6 ≤ x ≤ 10	13
Preparation of core–shell structured Cu2O@NH2-MIL-125(Ti) MOF and efficient photocatalytic degradation of methylene blue	13
Excited state intramolecular proton transfer in 1,4-dihydroxyanthraquinone	13
Synergistic depolymerization-oxidation mechanism of Fe3+ catalyzed conversion of cellulose to formic acid	13
Achieving molecular distinction in alcohols with femtosecond thermal lens spectroscopy	13
Editorial Board	12
Graphical abstract TOC	12
Hydrogen and halogen bonding in H2O-HF and H2O-F2 complexes	12
Theoretical and experimental photocatalytic implications of Co ions upon the SrTiO3 lattice	12
Editorial Board	12
Highly-enhanced toluene gas-sensing behavior of high-valent metal-cations doped Co3O4 nanostructures derived from ZIF-67 MOF	12
Theoretical calculation of infrared band transitions of the Pb2 molecule	12
Nitrogen-Doped Single-Walled Carbon Nanotubes by Floating-Catalyst CVD Process	12
Gibbs equilibrium conditions and the thermodynamic limit	12
Studies on electrical properties of PLD grown BiFeO3 - based layered MFIS heterostructure device	12
Graphical abstract TOC	12
First-Principles Investigation of Structural, Electronic, Elastic, Vibrational, and Thermodynamic Properties of HgSe in Zinc Blende (B3) and Cinnabar (B9) Phases	12
Mutation in DNA: A quantum mechanical non-adiabatic model	12
Contents continued	12
Mechanical property analysis of Cu Al functionally graded alloys under different crystallographic orientations	12
From experimental exploration to mechanistic insight: Separation mechanism of ionic liquids for methanol-acetonitrile azeotrope	11
Enhanced catalytic elimination of chlorobenzene over Ru/TiO2 modified with SnO2—Synergistic performance of oxidation and acidity	11
DFT study on sensing properties of twisted nano graphene (C80H30) towards toxic sulfur gases (environmental pollution)	11
Molecular mechanism of hydrogen bonding and coordination synergy enabling efficient capture of uranyl by carboxyl-functionalized COFs: a molecular dynamics simulation study	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
High pressure mesomorphic glass transitions in 1-octyl-3-methylimidazolium nitrate ionic liquid	11
Natural plant extracts and phytochemicals as solar-cell sensitizers and UV protectors: Experimental and theoretical comparative assessments	11
Mechanism of germanium doping in sphalerite on copper ion activation: A DFT study	11
Mesopore engineering of Co3O4 nanoplates for enhanced detection of toluene vapor	11
Theoretical insights of structural, optoelectronic and photovoltaic properties of the type-1111 fluoride pnictides BaFZnPn (Pn = P, As, Sb and Bi)	11
Computational investigation of electronic, thermoelectric, and optical properties in Cs2Li	11
First-principles study of the monolayer MoSeTe for gas sensing applications	11
Editorial Board	11
Study on highly efficient screening of HCl oxidation to Cl2 copper-based catalysts via a zeolite carrier: Performance and mechanism	11
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	11
Understanding the nucleophilicity of para-substituted anilines in methanol: reactivity and computational analyses	11
Alpha-substituent effect on the photodeprotection of 4,5-dimethoxy-2-nitrobenzyl acetate	11
Investigating the possible NU1025 drug delivery with graphene and boron nitride nanosheets using DFT and molecular docking computations	11

Green microemulsion systems with choline-based SAILs: Formulation and piperine delivery	11
Characteristics of entrapped jet and cavity instability following the water entry of a superhydrophobic sphere	11
Structural evolution and electronic properties of medium-sized boron clusters doped with selenium	11
Dynamics and energetics of the K(2	10
Single-phase white-emitting phosphors based on Eu2+-activated apatite-type Ba5(PO4)3Cl induced by (BO3)3− diadochic substitution	10
contents continued	10
Exploring chemical bonding nature, weak exciton effect, electronic, optical and thermoelectric properties of NaReN2 via DFT computations	10
Graphical abstract TOC	10
Host-guest combination of chemical warfare agents with cucurbit[7]Uril: a theoretical investigation	10
The nuclear quadrupole moment of barium from the molecular method	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
Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters	10
Corrigendum to “Heat transfer in a non-isothermal walled square closed space filled with ternary hybrid nanofluids” [Chem. Phys. 577 (2024) 112133]	10
Enhancing interfacial thermal conductivity of copper-carbon nanotube array composite via metallic bonding: Molecular dynamics simulations	10
Graphical abstract TOC	10
Protection of chlorinated hydrocarbon as host-guest complex inside C60 fullerene	10
SnS2 with different exposed crystal planes for NO2 gas sensing	9
Cooperative and stabilization effects in hydrogen-bonded chains of microhydrated thymine: a QTAIM and TD-DFT study	9
Exploiting the Bi-doping effect on the properties of NaNbO3 perovskite -type materials	9
Mechanistic investigation into a bifunctional fluorescent probe based on excited state intramolecular double proton transfer process	9
First-principles study of the monolayer SnSSe for gas sensing applications	9
Reactive molecular dynamics simulations of multicomponent models for RP-3 jet fuel in combustion at supercritical conditions: A comprehensive mechanism study	9
Contents continued	9
Penetration resistance of g-C3N4/WS2 heterojunction-modified epoxy coating for built heritage protection: Molecular simulation	9
Modeling the effects of thermal fluctuations on proton tunneling kinetics in systems with intermolecular hydrogen bonding	9
Structural, Electronic, and Transport Properties of ATcO3 (A = Ag, Au, Cd): A First-Principles Study	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
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
Competitive adsorption of water and collector molecules on sulfide mineral surfaces	9
Favourable bandgap energies of two-dimensional MgAl	9
Molecular Insight into hydrogen storage of H2 + CH4 sII hydrates	9
Vicinal effect on chlorination of diols	9
In-situ anion exchange preparation of Ag2S/Ag2CrO4 core–shell heterojunction with enhanced visible-light photocatalytic activity	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
Graphical abstract TOC	9
Theoretical insights into the excited-state single and double proton transfer processes of DEASH in water	9
Unveiling an electronic LogP analogue within the conceptual density functional theory framework	9
Unveiling the physical properties of group III-nitride ultrawide band gap semiconductors:	9
Exploring the thermodynamic stability and electronic structure of ZnNb₂O₆(001) surface through first-principles calculations	8
Fundamental insights into bulk polyvinylpyrrolidone (PVP): Combining DFT, molecular dynamics, and spectroscopic techniques	8
Scattering of N2 molecules from tungsten surfaces: crystallographic anisotropy effects in the energy exchanges	8
Anchoring ability and catalytic activity of B2C2 monolayer as the lithium-sulfur batteries cathode materials: A first principle calculation	8
Relay recognition of Cu2+ and S2− using naphthalimide-based fluorescent probe and its applications in molecular logic gate and bioimaging	8
The self-trapped holes in AlP:KH₂PO₄ crystals: A DFT + U description	8
Electron impact cross section of C5H10 isomers	8
One-step synthesis of Ag-loaded Co3O4 as an efficient catalyst for the reduction of p-nitrophenol	8
A comparative study on adiabatic and nonadiabatic dynamics of the H(2S) + NaH(X1Σ+) reaction	8
The shift of excitation spectra at blue edge of emission (BEEmS) as a new methodology to probe heterogeneity	8
Graphical abstract TOC	8
Contents continued	8
Layer-dependent transport and optoelectronic properties in 2D all-inorganic Ruddlesden–Popper perovskite Cs2PbBr4	8
Electronic transport properties of tetracene molecular junctions formed with different metallic electrodes	8
Preparation of NiO nanocrystals with different morphologies and their supercapacitive performance	8
Electronic transitions of the purpurin dye. UV-Vis polarization spectroscopy and quantum chemical predictions	8
Investigation of optical properties of Ce and Eu-doped Gd2SiO5 insights from GGA + U calculations	8
Editorial Board	8
First-principles study on crystal structure, mechanical thermodynamics, and electronic properties of perovskite energetic materials under high pressure	8
Cubic water clusters as building blocks for self-assembly	8
Effect of water on formic acid and formaldehyde decomposition on the TiO2 (110) surface	8
Graphical abstract TOC	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
Characterization of the binding interaction of anti-malarial alkaloid cryptolepine with HSA under physiological conditions using multi-spectroscopic and molecular docking techniques	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
Significant nuclear quantum effect of proton in the reaction of phenol and hydroxyl radical	8
Biosorption of Lead (II) and cadmium (II) ions from aqueous solution by buckwheat (Fagopyrum Esculentum) hulls biosorbent: kinetic, equilibrium and thermodynamic studies	8
Graphical abstract TOC	8
Preparation of highly hydrophilic cesium ion sieve and its performance in adsorbing Cs+	8
Mechanistic insights into the hydrogen evolution reaction catalyzed by Co MoP (n = 1–5) clusters	8
Unraveling the thermodynamics of the CO2 driven precipitation of cellulose in aqueous NaOH	8
Graphical abstract TOC	8
Influence of Mo + F incorporation and point of zero charge on the dye degradation efficacy of ZnO thin films	7
Development of a ReaxFF potential for lanthanum-based endohedral metallofullerenes and molecular dynamics simulations of their formation mechanism	7
Y3+ doping induced phase segregation and its influence on luminescence of SrLaGa3O7: Mn4+	7
Synthesis of MnCl2 and VCl2 doped CH3NH3PbI3 for low operating voltage resistive switching memory devices	7
State-to-state vibrational kinetics of diatomic molecules in laser-induced ignition of a syngas-air mixture: Modeling study	7
First principles study to explore the physical properties of Li-based double perovskite hydrides for hydrogen storage applications	7
Extrusion of carbon with SON in heterocycles for enhanced static and dynamic hyperpolarizabilities and light harvesting efficiencies	7
Comparison of adsorption ability of PAM, APAM and CPAM on Sodium-Montmorllonite surface: A molecular dynamics study	7
Machine learning assisted prediction of copper-based catalysts towards carbon dioxide electroreduction into carbon monoxide	7
Understanding the alkali fusion activation mechanism of quartz treated by sodium hydroxide at atomic level	7
A theoretical study on the interaction of orthosilicic acid with water molecules	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
Graphical abstract TOC	7
Ab initio calculations on low-lying electronic states of barium fluoride	7
The adsorption of tetracycline, ciprofloxacin on reduced graphene oxide surfaces: Role of intermolecular interaction	7
Revealing the interfacial and interior effects on transport behaviors of fluids through ultra-thin covalent organic framework nanosheets	7
Sensitive sensing platform based on NiO and NiO-Ni nanoparticles for electrochemical determination of Metronidazole	7
Exploring superior photocatalytic behaviour of novel 2D/1D-NiFe2O4/Bi2O4 hybrid photocatalyst for efficacious degradation of methylene blue	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
Graphical abstract TOC	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
Unveiling gas sensing potential of novel T-AlN nanosheet toward toxic halogen and interhalogen gases: A DFT-based study	7