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	83
A new ab initio potential energy surface and rovibrational spectra for the N2–N2O complex	62
Pressure-induced structural phase transitions and metallization in cuprous oxide under different hydrostatic environments up to 25.3 GPa	62
Facilistic preparation of zinc oxide nanoarrays on nickel foam via a one-step chemical bath method for photocatalysis	52
Global diabatic potential energy surfaces of the C2H system and dynamics studies of the C(3P) + CH → C2(X1Σ + g, a3Π) + H reaction	51
An Implementation of DMET-CCSD(T) in Water Clusters: Reduced Scaling and Quality of Relative Energies	45
Nernst slope and the constant surface charge density behind the ion adsorption-origin membrane potential	40
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	40
Polymorphic behavior in isoniazid-4-hydroxybenzoic acid hydrated cocrystals: A combined terahertz, Raman vibrational spectroscopy, and DFT analysis	34
High thermal insulation and optical conductivity of the 2D phase of MgX	32
CeO2 nanosheets for high performance aqueous battery systems	30
The photoelectric properties of 2D ZnO/black phosphorus heterostructures with different electric field	28
Rotational tunneling in molecular crystals revisited: Realization of pocket states	27
Surface-active ionic liquids as drug carriers: A physico-chemical study	27
Vibrational spectra and ab initio investigations of CH3Br-water complexes isolated in neon matrix	27
Contents continued	26
Rate constants and molecular recombination pathways of oxygen from quasi-classical trajectory simulations of the	26
The effect of laser repetition rate in second harmonic generation imaging and intensity detection	26
First-principles study of electronic properties of multilayer palgraphyne and BN palgraphyne-like sheets	25
The rate constant for the automerization of vinyl radical: A theoretical approach using the Complete Active Space Self Consistent Field method	25
Editorial Board	24
Cross sections for elastic collisions of low-energy positrons with tetrachloroethylene (C	24
Blue luminescent properties of Ce3+/Gd3+ co-doped NaBaBO3 phosphors	23
Characterization of CZO thin films prepared by Sol – Gel dip coating technique with varied concentrations and annealed at different temperatures	23
Thiapillar[5]arenes: Structures, Properties, and Host-Guest chemistry	23

Free energy reconstruction/decomposition from WHAM, force integration and free energy perturbation for an umbrella sampling simulation	22
Examination of saturation coverage of anisotropic particles with three distinctive orientations	22
Computational investigations of optoelectronic properties of K2ScAuX6 (X = Cl, Br) double perovskites for energy harvesting devices	22
Molecular study of an improved Wei energy potential for the halogens and gallium halides	20
Graphical abstract TOC	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
Aluminum-doped T-graphene: An innovative platform for enhanced sensitivity in hydrogen cyanide detection	20
Modulated electronic properties of borophene nanoribbons using copper and oxygen atoms	20
Editorial Board	20
Strain engineering of electronic and thermoelectric properties in MoS2/WSe2 bilayer Heterostructure	19
Tailoring the physical properties of InSnX3 (X = F, Cl) perovskites via pressure: A path toward sustainable optoelectronics	19
The Impact of Chemical Modifications on The Ionic Conductivity of Ionic Liquid Encapsulated in Carbon Nanotubes, Potential Application in Aluminum Ion Battery	18
Contents continued	18
Explanations of the changes of dynamics at the liquid-liquid transition in phosphonium ionic liquids	17
The isomorphic dynamic properties of biomolecular matters and glass-forming materials	17
How much does thermal nonequilibrium influence the overall atomic recombination during de-excitation?	17
Effective electromagnetic wave absorption strategy: Unlocking the potential of NiCo2O4 as an absorber	17
Construction of dual-output molecular logic circuit based on bovine serum albumin loaded with two fluorescent compounds	17
Modulation of electronic properties and band alignment in h-BN/diamond heterostructures with various dopants under biaxial strain	17
Intrinsic thermoelectric performance enhancement of bi₂Al₄S₈ via carrier concentration and chemical potential engineering	17
Electron-donating substituents allow boosted fluorescence emission wavelengths of Dihydropyridopyrazine functionalized xanthene	17
DFT study of the influence of Chalcogen substitution on the structural, mechanical, thermodynamic, magnetic, and electronic properties of Ag₃FeX₄ (X = S, Se, Te)	16
Single-layer and bilayer In2SeO2: Direct bandgap and reduced exciton binding from first-principles calculation	16
Full Q-space analysis of molecular dynamics effect on electron moment	16
Revisiting OD-stretching dynamics of methanol‑d4, ethanol-d6 and dilute HOD/H2O mixture with predefined potentials and wavelet transform spectra	16
Experimental study on the interaction forces between water droplets and mineral surfaces	16
Integrated X-ray photoelectron spectroscopy and DFT investigations of DNA adsorption on nanostructured SiOx surface	16
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	16
Photogalvanic effect in the armchair and zigzag photodetectors based on the graphene-like BC3 monolayer	16
Role of d-orbital electrons in tuning multifunctional spintronic action in pi-stacked Cn-C6H6-Fe-C6H6-C13-n	16
Ab initio relativistic potential energy surface with analytical long-range part of benzene-Rn complex and its application to intermolecular vibrations	16
Contents continued	15
Nanotubular TiO2 films sensitized with CdTe quantum dots: Stability and adsorption distribution	15
Structural stability and electronic properties of fluorine-doped graphene	15
Doping effects in the alanine-black phosphorene interactions: First principles studies	15
Graphical abstract TOC	15
Determining the stopping power of low kinetic energy Ne+ projectiles in self-Assembled monolayers	15
Modelling proton tunneling in hydrogen bonds through path integral method	15
Non-adiabatic quantum wavepacket dynamics simulation based on electronic structure calculations using the variational quantum eigensolver	15
Editorial Board	15
Ultrafast excited-state dynamics of thiazole orange	14
Adsorption and decomposition of H2	14
Spectroscopic studies on Pr3+ doped YPO4 and LuPO4 upon vacuum ultraviolet (VUV) and synchrotron radiation excitation	14
Adsorption of indoor hazardous gases on Zn and ZnO modified MoS<	14
Exploring changes in structural, electronic and elastic properties of TiO2 under pressure: A DFT investigation	14
The global potential energy surface of the RbH2 system and dynamics studies of the H + RbH → Rb + H2 reaction	14
A porous B/L acid zeolite-based catalyst regulates and controls the degradation of biomass carbohydrates to produce levulinic acid/esters	14
Nitrogen and boron coordinating atoms adjust single-atom catalyst anchored on divacancy defect graphene for highly efficient electrochemical oxygen reduction	13
Contents continued	13
First-principles calculations to investigate structural, electronic and magnetic anisotropy energy of ZnFe	13

O2 on Ag(110): A puzzle for exchange-correlation functionals	13
Graphical abstract TOC	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
Graphical abstract TOC	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
Theoretical insights into the diverse and tunable charge transport behavior of stilbene-based single-molecule junctions	13
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	13
Catalytic mechanisms and metal ion specificity of class II fructose-1,6-bisphosphatases: A QM/MM study	13
The photocatalysis application of a new carbon nitrogen material and atomic doping to improve photocatalytic efficiency	13
Graphical abstract TOC	13
Crystal growth, density functional theory, and scintillation properties of TlMgX3 (X = Cl, Br, I)	13
Controlling placement of quantum states in phosphorene nanoribbons using ligands	12
Crystallization and photophysical dynamics of Tris(8-hydroxyquinoline) aluminum crystals fabricated by micro-spacing sublimation method	12
Sm3+ incorporated Ba2GdV3O11: Photometric and crystal analysis of the ultraviolet triggered nanophosphor with white emission	12
Making optical excitations visible – An exciton wavefunction extension to the time-dependent configuration interaction method	12
Tactfully regulating the ESIPT mechanism of novel benzazolyl-4-quinolones fluorophore by atomic electronegativity	12
Graphical abstract TOC	12
Enhancement of photoluminescence of Cd0.95Eu0.05SiO3 phosphor using Na+ and K+ as charge compensators	12
Unexpected formation of 2-methyl-1H-naphtho [2, 3-d] imidazole via decarboxylation governed mechanistic pathway	12
QM:QM studies on the mechanisms of interaction of alkenes with zeolitic Brønsted sites in H-FER	12
Conformational analysis and water dynamics: a molecular dynamics study on the survival of a β-lactoglobulin peptide in the archaeological record	12
First-principles calculation of structural, electronic, and superconducting properties of PuH , 6 ≤ x ≤ 10	12
Graphical abstract TOC Continued	12
Ab initio based potential energy surface and kinetic studies of the H + HCF3 reaction	12
Experimental and theoretical study of magnetic field effect on EIT resonances in a multilevel V-type atomic system	12
Contents continued	12
Editorial Board	12
Hydrothermal synthesis of Cs0.3WO3 with uniform morphology and size via a dynamic balance of pH	12
Preparation of core–shell structured Cu2O@NH2-MIL-125(Ti) MOF and efficient photocatalytic degradation of methylene blue	12
Purification of distinct nano shapes from a mixtures of rods and spheres	12
BC cone-shaped anodes for lithium-ion batteries	12
Structural, spectroscopic and electron collisional studies of isoxazole (C3H3NO)	11
A first-principles investigation of structural, mechanical, electronic and magnetic properties of CsMgO3 perovskite	11
Graphical abstract TOC	11
Theoretical calculation of infrared band transitions of the Pb2 molecule	11
Reaction mechanism of methanol on 4H-SiC substrate surface: a density functional theory study	11
Theoretical and experimental photocatalytic implications of Co ions upon the SrTiO3 lattice	11
Electronic, optical, magneto-optical, and thermoelectric properties of the SrS graphene-like under Cr impurity	11
Acetic acid-benzaldehyde solutions: FTIR studies, DFT, isosurface, NBO and QTAIM analyses	11
Editorial Board	11
Green microemulsion systems with choline-based SAILs: Formulation and piperine delivery	11
Studies on electrical properties of PLD grown BiFeO3 - based layered MFIS heterostructure device	11
Investigating the possible NU1025 drug delivery with graphene and boron nitride nanosheets using DFT and molecular docking computations	11
Achieving molecular distinction in alcohols with femtosecond thermal lens spectroscopy	11
Excited state intramolecular proton transfer in 1,4-dihydroxyanthraquinone	11
Alpha-substituent effect on the photodeprotection of 4,5-dimethoxy-2-nitrobenzyl acetate	11
Editorial Board	11
Structural evolution and electronic properties of medium-sized boron clusters doped with selenium	11
Nitrogen-Doped Single-Walled Carbon Nanotubes by Floating-Catalyst CVD Process	10
Structural effects on heat capacity, moisture absorption and thermal expansion of epoxy-novolac polymers	10
Preparation of rice husk-derived porous hard carbon: A self-template method for biomass anode material used for high-performance lithium-ion battery	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
Gibbs equilibrium conditions and the thermodynamic limit	10
First-principles study of the monolayer MoSeTe for gas sensing applications	10
Ultrafast dynamics of recombinative desorption of molecular oxygen from the single crystal Pd(1 1 0) surface	10
Editorial Board	10
Enhanced catalytic elimination of chlorobenzene over Ru/TiO2 modified with SnO2—Synergistic performance of oxidation and acidity	10
Enhancing interfacial thermal conductivity of copper-carbon nanotube array composite via metallic bonding: Molecular dynamics simulations	10
Modeling the effects of thermal fluctuations on proton tunneling kinetics in systems with intermolecular hydrogen bonding	10
Characteristics of entrapped jet and cavity instability following the water entry of a superhydrophobic sphere	10
Computational investigation of electronic, thermoelectric, and optical properties in Cs2Li	10
Experimental and theoretical gas-phase absorption spectra of thionated uracils	10
Graphical abstract TOC	10
Highly-enhanced toluene gas-sensing behavior of high-valent metal-cations doped Co3O4 nanostructures derived from ZIF-67 MOF	10
Catalytic oxidation mechanism of CO on FeN2-doped graphene	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
Molecular Insight into hydrogen storage of H2 + CH4 sII hydrates	10
Structural, Electronic, and Transport Properties of ATcO3 (A = Ag, Au, Cd): A First-Principles Study	10
Hydrogen and halogen bonding in H2O-HF and H2O-F2 complexes	10
Mesopore engineering of Co3O4 nanoplates for enhanced detection of toluene vapor	10
Contents continued	10
Role of Ar dilution of SiH4/PH3 gas mixture on PECVD based film growth process, hydrogen bonding configuration, and optical properties of n-type a-Si:H thin films	9
Graphical abstract TOC	9
Natural plant extracts and phytochemicals as solar-cell sensitizers and UV protectors: Experimental and theoretical comparative assessments	9
Study on highly efficient screening of HCl oxidation to Cl2 copper-based catalysts via a zeolite carrier: Performance and mechanism	9
DFT study on sensing properties of twisted nano graphene (C80H30) towards toxic sulfur gases (environmental pollution)	9
Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters	9
Effects of VZn and Hi interstitials with different valence states and alkaline earth metal doping on carrier lifetime, activity, and oxidation–reduction reaction of ZnO	9

A case study of dispersion behaviors of TiC nanoparticles in molten Al	9
Corrigendum to “Heat transfer in a non-isothermal walled square closed space filled with ternary hybrid nanofluids” [Chem. Phys. 577 (2024) 112133]	9
contents continued	9
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
Oxidation reactions of carbaryl in aqueous solutions	9
In-situ anion exchange preparation of Ag2S/Ag2CrO4 core–shell heterojunction with enhanced visible-light photocatalytic activity	9
A comparative analysis of powder ENDOR spectra of aromatic and aliphatic radicals by exact and 1st order simulation	9
Ab initio study of palladium dichloride PdCl2 and its anion PdCl2−	9
Exploring chemical bonding nature, weak exciton effect, electronic, optical and thermoelectric properties of NaReN2 via DFT computations	9
Graphical abstract TOC	9
Exploiting the Bi-doping effect on the properties of NaNbO3 perovskite -type materials	9
Graphical abstract TOC	9
Dynamics and energetics of the K(2	9
Sm3+ photoluminescence and excited-state dynamics in lithium-barium borate glasses co-doped with CuO	9
Graphical abstract TOC	9
Competitive adsorption of water and collector molecules on sulfide mineral surfaces	9
First-principles study of the monolayer SnSSe for gas sensing applications	8
Theoretical insights into the excited-state single and double proton transfer processes of DEASH in water	8
A comparative study on adiabatic and nonadiabatic dynamics of the H(2S) + NaH(X1Σ+) reaction	8
Significant nuclear quantum effect of proton in the reaction of phenol and hydroxyl radical	8
Editorial Board	8
Unraveling the thermodynamics of the CO2 driven precipitation of cellulose in aqueous NaOH	8
Graphical abstract TOC	8
Investigation of optical properties of Ce and Eu-doped Gd2SiO5 insights from GGA + U calculations	8
Ultrafast charge transfer dynamics in the excited state of DCM measured by a 6-fs UV pulse laser	8
Layer-dependent transport and optoelectronic properties in 2D all-inorganic Ruddlesden–Popper perovskite Cs2PbBr4	8
Preparation of NiO nanocrystals with different morphologies and their supercapacitive performance	8
Contents continued	8
Analytical treatment of the structure for systems interacting via core-softened potentials	8
Electronic transport properties of tetracene molecular junctions formed with different metallic electrodes	8
Anchoring ability and catalytic activity of B2C2 monolayer as the lithium-sulfur batteries cathode materials: A first principle calculation	8
DFT investigation on the design and optimization of icosahedral and octahedral beryllium nitride (Be3N2)x fullerene analogue. A comparative study with isosymmetry carbon fullerene	8
Mechanism of germanium doping in sphalerite on copper ion activation: A DFT study	8
Vicinal effect on chlorination of diols	8
An efficient error-correction model to investigate the rotational structure and microwave spectrum of Ar–AgF complex	8
Quantum mechanical effects for a hydrogen atom confined in a dielectric spherical microcavity	8
Spectroscopic, X-ray, mechanistic and DFT studies on formation of novel benzoimidazole-4-ones from cyclohexenyl carbothioamides	7
Binding of SARS-COV-2 (COVID-19) and SARS-COV to human ACE2: Identifying binding sites and consequences on ACE2 stiffness	7
Exploration of In-silico screening of therapeutic agents against SARS-CoV-2	7
Nanoconfinement induced electroluminescence spectrum shift in organic light-emitting diodes	7
Identifying stable Nb-O clusters using evolutionary algorithm and DFT: A foundation for machine learning potentials	7
Exploring superior photocatalytic behaviour of novel 2D/1D-NiFe2O4/Bi2O4 hybrid photocatalyst for efficacious degradation of methylene blue	7
Unveiling the physical properties of group III-nitride ultrawide band gap semiconductors:	7
Graphical abstract TOC	7
Reactive molecular dynamics simulations of multicomponent models for RP-3 jet fuel in combustion at supercritical conditions: A comprehensive mechanism study	7
One-step synthesis of Ag-loaded Co3O4 as an efficient catalyst for the reduction of p-nitrophenol	7
Scattering of N2 molecules from tungsten surfaces: crystallographic anisotropy effects in the energy exchanges	7
Graphical abstract TOC	7
content continued	7
Machine learning assisted prediction of copper-based catalysts towards carbon dioxide electroreduction into carbon monoxide	7
An insight into interchain charge transfer through a photophysical study of purified conjugated nanoparticles system	7
DFT study of hydrogen bonding between metal hydroxides and organic molecules containing N, O, S, and P heteroatoms: clusters vs. surfaces	7
A theoretical study of Cs(I) adsorption on kaolinite basal surfaces	7
Mechanistic insights into the hydrogen evolution reaction catalyzed by Co MoP (n = 1–5) clusters	7
Extrusion of carbon with SON in heterocycles for enhanced static and dynamic hyperpolarizabilities and light harvesting efficiencies	7
Preparation of highly hydrophilic cesium ion sieve and its performance in adsorbing Cs+	7
Effect of water on formic acid and formaldehyde decomposition on the TiO2 (110) surface	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
A molecular dynamics simulations study on the modification of aqueous solution structure and dynamics in presence of monovalent salts: An electronic continuum correction approach and effect of ion siz	7
Electron impact cross section of C5H10 isomers	7
Thermodynamic modeling of phase equilibrium in aqueous systems to recover boron acid from the brines	7
A theoretical study on the interaction of orthosilicic acid with water molecules	7
Graphical abstract TOC	7
Could organoaluminium complexes act as prominent TADF emitters for designing efficient diode devices? A DFT/TDA simulation study	7
Y3+ doping induced phase segregation and its influence on luminescence of SrLaGa3O7: Mn4+	7
Characterization of the binding interaction of anti-malarial alkaloid cryptolepine with HSA under physiological conditions using multi-spectroscopic and molecular docking techniques	7
Choline chloride-Urea based deep eutectic Solvent: Characterization, interfacial behavior and Synergism in binary (surfactant) systems	7
Contents continued	7
The adsorption of tetracycline, ciprofloxacin on reduced graphene oxide surfaces: Role of intermolecular interaction	7
Understanding the alkali fusion activation mechanism of quartz treated by sodium hydroxide at atomic level	7
Exploring the thermodynamic stability and electronic structure of ZnNb₂O₆(001) surface through first-principles calculations	7
Electronic transitions of the purpurin dye. UV-Vis polarization spectroscopy and quantum chemical predictions	7
Electrochemical oxygen reduction reaction at conductive polymer PEDOT: Insight from ab initio molecular dynamics simulations	7
Relay recognition of Cu2+ and S2− using naphthalimide-based fluorescent probe and its applications in molecular logic gate and bioimaging	7
First-principles study on crystal structure, mechanical thermodynamics, and electronic properties of perovskite energetic materials under high pressure	7
Graphical abstract TOC	7
Monoclinic mC28 carbon: A sp2-sp3 hybridized carbon allotrope with superhard and metallic properties	7
Decomposition mechanism of isoprenoid p-cymene during supercritical water gasification by ReaxFF simulation	6
Graphical abstract TOC	6
Electronic structure of small metastable GAS-Phase boron clusters formed in a helium buffer GAS	6
Tuning the oxidation state of titanium dioxide mesoporous film by 1000 eV argon ion beam irradiation	6
First-principles calculations to investigate effect of strain on magnetic and optical properties of Mn-adsorbed SnSe2 monolayer	6
Revealing the interfacial and interior effects on transport behaviors of fluids through ultra-thin covalent organic framework nanosheets	6
Helical and antiparallel structures from truncated long-range interactions in water and dipolar spins	6
First-Principles evaluation of Lead-Free X2NaIO6 (X=Sr, Ba) Double-Perovskite: For optoelectronic and solar cell applications	6
Contends continued	6
Editorial Board	6
Adsorption of lithium ions from liquid resources by dual surfactant rod mesoporous composite lithium-ion sieve PVB-HTO-1	6
Synthesis of MnCl2 and VCl2 doped CH3NH3PbI3 for low operating voltage resistive switching memory devices	6
The response of structure and vibrational modes of 1, 3-diamino-2, 4, 6-trinitrobenzene (DATB) to pressure	6
First-principles investigation on Schottky barrier modification of graphene/CdSe heterojunction by the interlayer distance	6
Graphical abstract TOC	6
High-pressure induced structural changes of energetic ionic salts: Dihydroxylammonium 3,3′-dinitro-5,5′-bis-1,2,4-triazole-1,1′-diolate (MAD-X1)	6
Graphical abstract TOC	6