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	89
Pressure-induced structural phase transitions and metallization in cuprous oxide under different hydrostatic environments up to 25.3 GPa	67
A new ab initio potential energy surface and rovibrational spectra for the N2–N2O complex	66
Facilistic preparation of zinc oxide nanoarrays on nickel foam via a one-step chemical bath method for photocatalysis	58
Global diabatic potential energy surfaces of the C2H system and dynamics studies of the C(3P) + CH → C2(X1Σ + g, a3Π) + H reaction	53
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	46
First-principles study of electronic properties of multilayer palgraphyne and BN palgraphyne-like sheets	41
CeO2 nanosheets for high performance aqueous battery systems	38
The photoelectric properties of 2D ZnO/black phosphorus heterostructures with different electric field	29
Editorial Board	28
The rate constant for the automerization of vinyl radical: A theoretical approach using the Complete Active Space Self Consistent Field method	28
Vibrational spectra and ab initio investigations of CH3Br-water complexes isolated in neon matrix	28
Blue luminescent properties of Ce3+/Gd3+ co-doped NaBaBO3 phosphors	27
Cross sections for elastic collisions of low-energy positrons with tetrachloroethylene (C	27
Contents continued	27
Rotational tunneling in molecular crystals revisited: Realization of pocket states	27
Characterization of CZO thin films prepared by Sol – Gel dip coating technique with varied concentrations and annealed at different temperatures	26
An Implementation of DMET-CCSD(T) in Water Clusters: Reduced Scaling and Quality of Relative Energies	26
Nernst slope and the constant surface charge density behind the ion adsorption-origin membrane potential	25
Free energy reconstruction/decomposition from WHAM, force integration and free energy perturbation for an umbrella sampling simulation	25
Pseudocapacitive charge-storage properties of perovskite-based oxides Ca2-xSrxFeCoO6-δ (x = 0, 1)	24
The effect of laser repetition rate in second harmonic generation imaging and intensity detection	23
Computational investigations of optoelectronic properties of K2ScAuX6 (X = Cl, Br) double perovskites for energy harvesting devices	23
High thermal insulation and optical conductivity of the 2D phase of MgX	22
Rate constants and molecular recombination pathways of oxygen from quasi-classical trajectory simulations of the	22

Surface-active ionic liquids as drug carriers: A physico-chemical study	22
Thiapillar[5]arenes: Structures, Properties, and Host-Guest chemistry	22
Examination of saturation coverage of anisotropic particles with three distinctive orientations	21
Aluminum-doped T-graphene: An innovative platform for enhanced sensitivity in hydrogen cyanide detection	21
Editorial Board	20
Graphical abstract TOC	20
Strain engineering of electronic and thermoelectric properties in MoS2/WSe2 bilayer Heterostructure	20
Molecular study of an improved Wei energy potential for the halogens and gallium halides	20
Intrinsic thermoelectric performance enhancement of bi₂Al₄S₈ via carrier concentration and chemical potential engineering	19
Contents continued	19
Explanations of the changes of dynamics at the liquid-liquid transition in phosphonium ionic liquids	19
Construction of dual-output molecular logic circuit based on bovine serum albumin loaded with two fluorescent compounds	19
The Impact of Chemical Modifications on The Ionic Conductivity of Ionic Liquid Encapsulated in Carbon Nanotubes, Potential Application in Aluminum Ion Battery	19
Experimental study on the interaction forces between water droplets and mineral surfaces	18
Single-layer and bilayer In2SeO2: Direct bandgap and reduced exciton binding from first-principles calculation	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
Adsorption and decomposition of H2	18
DFT study of the influence of Chalcogen substitution on the structural, mechanical, thermodynamic, magnetic, and electronic properties of Ag₃FeX₄ (X = S, Se, Te)	18
Photogalvanic effect in the armchair and zigzag photodetectors based on the graphene-like BC3 monolayer	17
Role of d-orbital electrons in tuning multifunctional spintronic action in pi-stacked Cn-C6H6-Fe-C6H6-C13-n	17
Full Q-space analysis of molecular dynamics effect on electron moment	17
Structural stability and electronic properties of fluorine-doped graphene	17
Spectroscopic studies on Pr3+ doped YPO4 and LuPO4 upon vacuum ultraviolet (VUV) and synchrotron radiation excitation	17
Graphical abstract TOC	17
A porous B/L acid zeolite-based catalyst regulates and controls the degradation of biomass carbohydrates to produce levulinic acid/esters	17
Revisiting OD-stretching dynamics of methanol‑d4, ethanol-d6 and dilute HOD/H2O mixture with predefined potentials and wavelet transform spectra	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
Determining the stopping power of low kinetic energy Ne+ projectiles in self-Assembled monolayers	16
Integrated X-ray photoelectron spectroscopy and DFT investigations of DNA adsorption on nanostructured SiOx surface	16
Editorial Board	16
Non-adiabatic quantum wavepacket dynamics simulation based on electronic structure calculations using the variational quantum eigensolver	16
Ab initio relativistic potential energy surface with analytical long-range part of benzene-Rn complex and its application to intermolecular vibrations	16
Modulation of electronic properties and band alignment in h-BN/diamond heterostructures with various dopants under biaxial strain	15
Ultrafast excited-state dynamics of thiazole orange	15
Studying the optical and electronic properties of Eu-doped CdSe phosphors using first principles calculations incorporating the spin orbit coupling method of DFT	15
The global potential energy surface of the RbH2 system and dynamics studies of the H + RbH → Rb + H2 reaction	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
Modelling proton tunneling in hydrogen bonds through path integral method	15
Nanotubular TiO2 films sensitized with CdTe quantum dots: Stability and adsorption distribution	15
Tailoring the physical properties of InSnX3 (X = F, Cl) perovskites via pressure: A path toward sustainable optoelectronics	15
Exploring changes in structural, electronic and elastic properties of TiO2 under pressure: A DFT investigation	15
First-principles calculations to investigate structural, electronic and magnetic anisotropy energy of ZnFe	15
Nitrogen and boron coordinating atoms adjust single-atom catalyst anchored on divacancy defect graphene for highly efficient electrochemical oxygen reduction	14
Contents continued	14
Catalytic mechanisms and metal ion specificity of class II fructose-1,6-bisphosphatases: A QM/MM study	14
Effective electromagnetic wave absorption strategy: Unlocking the potential of NiCo2O4 as an absorber	14
How much does thermal nonequilibrium influence the overall atomic recombination during de-excitation?	14
Graphical abstract TOC	14
Modulated electronic properties of borophene nanoribbons using copper and oxygen atoms	14

Adsorption of indoor hazardous gases on Zn and ZnO modified MoS<	14
Graphical abstract TOC	14
The isomorphic dynamic properties of biomolecular matters and glass-forming materials	14
Ab initio based potential energy surface and kinetic studies of the H + HCF3 reaction	13
Tactfully regulating the ESIPT mechanism of novel benzazolyl-4-quinolones fluorophore by atomic electronegativity	13
Editorial Board	13
Contents continued	13
The photocatalysis application of a new carbon nitrogen material and atomic doping to improve photocatalytic efficiency	13
Crystal growth, density functional theory, and scintillation properties of TlMgX3 (X = Cl, Br, I)	13
First-principles calculation of structural, electronic, and superconducting properties of PuH , 6 ≤ x ≤ 10	13
Crystallization and photophysical dynamics of Tris(8-hydroxyquinoline) aluminum crystals fabricated by micro-spacing sublimation method	13
The Side-chain design of rhodamine dye and the performance research of photocatalytic hydrogen production system by the first principles	13
Controlling placement of quantum states in phosphorene nanoribbons using ligands	13
Theoretical insights into the diverse and tunable charge transport behavior of stilbene-based single-molecule junctions	13
Making optical excitations visible – An exciton wavefunction extension to the time-dependent configuration interaction method	13
Conformational analysis and water dynamics: a molecular dynamics study on the survival of a β-lactoglobulin peptide in the archaeological record	13
Unexpected formation of 2-methyl-1H-naphtho [2, 3-d] imidazole via decarboxylation governed mechanistic pathway	12
O2 on Ag(110): A puzzle for exchange-correlation functionals	12
Hydrothermal synthesis of Cs0.3WO3 with uniform morphology and size via a dynamic balance of pH	12
QM:QM studies on the mechanisms of interaction of alkenes with zeolitic Brønsted sites in H-FER	12
Experimental and theoretical study of magnetic field effect on EIT resonances in a multilevel V-type atomic system	12
Editorial Board	12
Graphical abstract TOC	12
Acetic acid-benzaldehyde solutions: FTIR studies, DFT, isosurface, NBO and QTAIM analyses	12
Purification of distinct nano shapes from a mixtures of rods and spheres	12
Dynamic study of photo-generated charge transport in BiI3 and Cs3Bi2I9	12
Sm3+ incorporated Ba2GdV3O11: Photometric and crystal analysis of the ultraviolet triggered nanophosphor with white emission	12
Graphical abstract TOC Continued	12
Achieving molecular distinction in alcohols with femtosecond thermal lens spectroscopy	12
Alpha-substituent effect on the photodeprotection of 4,5-dimethoxy-2-nitrobenzyl acetate	12
Theoretical calculation of infrared band transitions of the Pb2 molecule	12
A first-principles investigation of structural, mechanical, electronic and magnetic properties of CsMgO3 perovskite	12
Structural, spectroscopic and electron collisional studies of isoxazole (C3H3NO)	12
Excited state intramolecular proton transfer in 1,4-dihydroxyanthraquinone	12
Preparation of core–shell structured Cu2O@NH2-MIL-125(Ti) MOF and efficient photocatalytic degradation of methylene blue	12
Graphical abstract TOC	12
Editorial Board	12
Editorial Board	12
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)	12
BC cone-shaped anodes for lithium-ion batteries	12
Hydrogen and halogen bonding in H2O-HF and H2O-F2 complexes	11
Gibbs equilibrium conditions and the thermodynamic limit	11
Contents continued	11
Characteristics of entrapped jet and cavity instability following the water entry of a superhydrophobic sphere	11
Experimental and theoretical gas-phase absorption spectra of thionated uracils	11
Graphical abstract TOC	11
Reaction mechanism of methanol on 4H-SiC substrate surface: a density functional theory study	11
Mesopore engineering of Co3O4 nanoplates for enhanced detection of toluene vapor	11
Structural effects on heat capacity, moisture absorption and thermal expansion of epoxy-novolac polymers	11
Studies on electrical properties of PLD grown BiFeO3 - based layered MFIS heterostructure device	11
Editorial Board	11
Nitrogen-Doped Single-Walled Carbon Nanotubes by Floating-Catalyst CVD Process	11
Theoretical and experimental photocatalytic implications of Co ions upon the SrTiO3 lattice	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
First-principles study of the monolayer MoSeTe for gas sensing applications	10
Green microemulsion systems with choline-based SAILs: Formulation and piperine delivery	10
A comparative analysis of powder ENDOR spectra of aromatic and aliphatic radicals by exact and 1st order simulation	10
Corrigendum to “Heat transfer in a non-isothermal walled square closed space filled with ternary hybrid nanofluids” [Chem. Phys. 577 (2024) 112133]	10
Dynamics and energetics of the K(2	10
Modeling the effects of thermal fluctuations on proton tunneling kinetics in systems with intermolecular hydrogen bonding	10
Unveiling an electronic LogP analogue within the conceptual density functional theory framework	10
SnS2 with different exposed crystal planes for NO2 gas sensing	10
Structural evolution and electronic properties of medium-sized boron clusters doped with selenium	10
Catalytic oxidation mechanism of CO on FeN2-doped graphene	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
Graphical abstract TOC	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
Exploring chemical bonding nature, weak exciton effect, electronic, optical and thermoelectric properties of NaReN2 via DFT computations	10
Graphical abstract TOC	10
Structural, Electronic, and Transport Properties of ATcO3 (A = Ag, Au, Cd): A First-Principles Study	10
Highly-enhanced toluene gas-sensing behavior of high-valent metal-cations doped Co3O4 nanostructures derived from ZIF-67 MOF	10
Investigating the possible NU1025 drug delivery with graphene and boron nitride nanosheets using DFT and molecular docking computations	10
Enhanced catalytic elimination of chlorobenzene over Ru/TiO2 modified with SnO2—Synergistic performance of oxidation and acidity	10
contents continued	10
Graphical abstract TOC	10
Graphical abstract TOC	10
Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters	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
Molecular Insight into hydrogen storage of H2 + CH4 sII hydrates	10
Computational investigation of electronic, thermoelectric, and optical properties in Cs2Li	10

Enhancing interfacial thermal conductivity of copper-carbon nanotube array composite via metallic bonding: Molecular dynamics simulations	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
Mechanism of germanium doping in sphalerite on copper ion activation: A DFT study	9
First-principles study of the monolayer SnSSe for gas sensing applications	9
Exploiting the Bi-doping effect on the properties of NaNbO3 perovskite -type materials	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
Electronic transport properties of tetracene molecular junctions formed with different metallic electrodes	9
An efficient error-correction model to investigate the rotational structure and microwave spectrum of Ar–AgF complex	9
Natural plant extracts and phytochemicals as solar-cell sensitizers and UV protectors: Experimental and theoretical comparative assessments	9
Theoretical insights into the excited-state single and double proton transfer processes of DEASH in water	9
Competitive adsorption of water and collector molecules on sulfide mineral surfaces	9
A case study of dispersion behaviors of TiC nanoparticles in molten Al	9
A comparative study on adiabatic and nonadiabatic dynamics of the H(2S) + NaH(X1Σ+) reaction	9
Anchoring ability and catalytic activity of B2C2 monolayer as the lithium-sulfur batteries cathode materials: A first principle calculation	9
Significant nuclear quantum effect of proton in the reaction of phenol and hydroxyl radical	9
Study on highly efficient screening of HCl oxidation to Cl2 copper-based catalysts via a zeolite carrier: Performance and mechanism	9
Sm3+ photoluminescence and excited-state dynamics in lithium-barium borate glasses co-doped with CuO	9
DFT study on sensing properties of twisted nano graphene (C80H30) towards toxic sulfur gases (environmental pollution)	9
Oxidation reactions of carbaryl in aqueous solutions	9
Vicinal effect on chlorination of diols	9
Preparation of NiO nanocrystals with different morphologies and their supercapacitive performance	9
In-situ anion exchange preparation of Ag2S/Ag2CrO4 core–shell heterojunction with enhanced visible-light photocatalytic activity	9
Mechanistic insights into the hydrogen evolution reaction catalyzed by Co MoP (n = 1–5) clusters	8
Scattering of N2 molecules from tungsten surfaces: crystallographic anisotropy effects in the energy exchanges	8
Unveiling the physical properties of group III-nitride ultrawide band gap semiconductors:	8
Electron impact cross section of C5H10 isomers	8
Contents continued	8
Graphical abstract TOC	8
Preparation of highly hydrophilic cesium ion sieve and its performance in adsorbing Cs+	8
DFT study of hydrogen bonding between metal hydroxides and organic molecules containing N, O, S, and P heteroatoms: clusters vs. surfaces	8
Understanding the alkali fusion activation mechanism of quartz treated by sodium hydroxide at atomic level	8
Graphical abstract TOC	8
Electronic transitions of the purpurin dye. UV-Vis polarization spectroscopy and quantum chemical predictions	8
Unraveling the thermodynamics of the CO2 driven precipitation of cellulose in aqueous NaOH	8
Editorial Board	8
Analytical treatment of the structure for systems interacting via core-softened potentials	8
Characterization of the binding interaction of anti-malarial alkaloid cryptolepine with HSA under physiological conditions using multi-spectroscopic and molecular docking techniques	8
Layer-dependent transport and optoelectronic properties in 2D all-inorganic Ruddlesden–Popper perovskite Cs2PbBr4	8
Contents continued	8
Investigation of optical properties of Ce and Eu-doped Gd2SiO5 insights from GGA + U calculations	8
Reactive molecular dynamics simulations of multicomponent models for RP-3 jet fuel in combustion at supercritical conditions: A comprehensive mechanism study	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
Thermodynamic modeling of phase equilibrium in aqueous systems to recover boron acid from the brines	8
First-principles study on crystal structure, mechanical thermodynamics, and electronic properties of perovskite energetic materials under high pressure	8
Relay recognition of Cu2+ and S2− using naphthalimide-based fluorescent probe and its applications in molecular logic gate and bioimaging	8
One-step synthesis of Ag-loaded Co3O4 as an efficient catalyst for the reduction of p-nitrophenol	8
A theoretical study on the interaction of orthosilicic acid with water molecules	7
The influence of minor Mg doping on the physical properties of CdTe: A DFT study	7
Effect of different valence cation vacancies and interstitial H on the photocatalytic performance of two-dimensional GaN:(O/C)	7
Monoclinic mC28 carbon: A sp2-sp3 hybridized carbon allotrope with superhard and metallic properties	7
Graphical abstract TOC	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 Continued	7
Could organoaluminium complexes act as prominent TADF emitters for designing efficient diode devices? A DFT/TDA simulation study	7
Intermolecular interactions between nucleoside, amino acid, and water molecules probed by ultraviolet photodissociation in the gas phase	7
Graphical abstract TOC	7
Y3+ doping induced phase segregation and its influence on luminescence of SrLaGa3O7: Mn4+	7
Graphical abstract TOC	7
Identifying stable Nb-O clusters using evolutionary algorithm and DFT: A foundation for machine learning potentials	7
BH6+: Revisiting borohydride cation with negatively charged boron and its possible implications for hydrogen storage	7
Nanopore conductance controlled by pH: A Poisson–Nernst–Planck–Navier–Stokes model with polymer brushes	7
Spectroscopic, X-ray, mechanistic and DFT studies on formation of novel benzoimidazole-4-ones from cyclohexenyl carbothioamides	7
Negative thermal expansion of a disordered native protein	7
Machine learning assisted prediction of copper-based catalysts towards carbon dioxide electroreduction into carbon monoxide	7
Tissue evolution of Al0.67Cu0.33 alloy during melting and solidification by molecular dynamics simulation	7
Extrusion of carbon with SON in heterocycles for enhanced static and dynamic hyperpolarizabilities and light harvesting efficiencies	7
Effect of water content on transport properties and interactions of amino-functionalized ionic liquids	7
Nanoconfinement induced electroluminescence spectrum shift in organic light-emitting diodes	7
Semi-metallic bilayer borophene for lithium-ion batteries anode material: A first-principles study	7
Graphical abstract TOC	7
Graphical abstract TOC	7
content continued	7
Exploring the thermodynamic stability and electronic structure of ZnNb₂O₆(001) surface through first-principles calculations	7
ZIF-8 derived ZnFe2O4 nanoparticles as a high-performance anode material for lithium-ion batteries	7
Direct Z-scheme heterojunction rutile-TiO2/g-C3N4 catalyst constructed by solid grinding method for photocatalysis degradation	7
Choline chloride-Urea based deep eutectic Solvent: Characterization, interfacial behavior and Synergism in binary (surfactant) systems	7
Cubic water clusters as building blocks for self-assembly	7
A theoretical study of Cs(I) adsorption on kaolinite basal surfaces	7
Graphical abstract TOC	7
MoS2 composite hydrogel supported by two-dimensional montmorillonite nanosheets for Pb2+ removal from water	7
The shift of excitation spectra at blue edge of emission (BEEmS) as a new methodology to probe heterogeneity	7
Effect of water on formic acid and formaldehyde decomposition on the TiO2 (110) surface	7
An insight into interchain charge transfer through a photophysical study of purified conjugated nanoparticles system	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
Influence of Mo + F incorporation and point of zero charge on the dye degradation efficacy of ZnO thin films	7
Hydrogen production from photocatalytic water splitting in the InP/SnS2 heterojunction: First-principles calculations	6
Polarimetry study of the intrinsic rotation of (1R,4R)-(+)-camphor in organic solvents	6
Compilation and deciphering MoS2’s physical properties: Accurate benchmark DFT simulations and assessment of advanced quantum methods	6
Adsorption and infrared spectra simulations of acrylic acid over (001) surface of molybdenum carbide	6
First-principles calculations to investigate effect of strain on magnetic and optical properties of Mn-adsorbed SnSe2 monolayer	6
Tuning the oxidation state of titanium dioxide mesoporous film by 1000 eV argon ion beam irradiation	6
Comprehensive DFT study of AgBeCl₃ perovskite structural and mechanical properties, electronic, optical, thermoelectric behavior, and dynamical stability via phonon analysis	6
Concentration quenching of fluorescence in thin films of zinc-phthalocyanine	6
First-Principles evaluation of Lead-Free X2NaIO6 (X=Sr, Ba) Double-Perovskite: For optoelectronic and solar cell applications	6
Quantum chemical investigation of choline chloride-based deep eutectic solvents	6