Chemical Physics

Article	Citations
Facilistic preparation of zinc oxide nanoarrays on nickel foam via a one-step chemical bath method for photocatalysis	73
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	61
Blue luminescent properties of Ce3+/Gd3+ co-doped NaBaBO3 phosphors	57
Pressure-induced structural phase transitions and metallization in cuprous oxide under different hydrostatic environments up to 25.3 GPa	46
A new ab initio potential energy surface and rovibrational spectra for the N2–N2O complex	45
An Implementation of DMET-CCSD(T) in Water Clusters: Reduced Scaling and Quality of Relative Energies	44
Global diabatic potential energy surfaces of the C2H system and dynamics studies of the C(3P) + CH → C2(X1Σ + g, a3Π) + H reaction	43
Contents continued	41
Editorial Board	37
The rate constant for the automerization of vinyl radical: A theoretical approach using the Complete Active Space Self Consistent Field method	35
Surface-active ionic liquids as drug carriers: A physico-chemical study	35
Vibrational spectra and ab initio investigations of CH3Br-water complexes isolated in neon matrix	31
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	31
The effect of laser repetition rate in second harmonic generation imaging and intensity detection	30
Rate constants and molecular recombination pathways of oxygen from quasi-classical trajectory simulations of the	29
Cross sections for elastic collisions of low-energy positrons with tetrachloroethylene (C	28
Rotational tunneling in molecular crystals revisited: Realization of pocket states	26
First-principles study of electronic properties of multilayer palgraphyne and BN palgraphyne-like sheets	26
The photoelectric properties of 2D ZnO/black phosphorus heterostructures with different electric field	26
Thiapillar[5]arenes: Structures, Properties, and Host-Guest chemistry	25
Characterization of CZO thin films prepared by Sol – Gel dip coating technique with varied concentrations and annealed at different temperatures	24
Electronic structures and optical properties of BiOBr/BiOI heterojunction with an oxygen vacancy	24
Free energy reconstruction/decomposition from WHAM, force integration and free energy perturbation for an umbrella sampling simulation	23
CeO2 nanosheets for high performance aqueous battery systems	23
Nernst slope and the constant surface charge density behind the ion adsorption-origin membrane potential	23

Modulated electronic properties of borophene nanoribbons using copper and oxygen atoms	22
High thermal insulation and optical conductivity of the 2D phase of MgX	22
Computational investigations of optoelectronic properties of K2ScAuX6 (X = Cl, Br) double perovskites for energy harvesting devices	22
Examination of saturation coverage of anisotropic particles with three distinctive orientations	21
Graphical abstract TOC	21
Nitrogen and boron coordinating atoms adjust single-atom catalyst anchored on divacancy defect graphene for highly efficient electrochemical oxygen reduction	20
Non-adiabatic quantum wavepacket dynamics simulation based on electronic structure calculations using the variational quantum eigensolver	20
Ultrafast excited-state dynamics of thiazole orange	20
Computation of thermophysical properties of liquid metals and alloys on the basis of generalized version of hole theory	20
Molecular study of an improved Wei energy potential for the halogens and gallium halides	20
Effect of resonant core-level excitation in an atom on photoemission from the neighboring atoms	19
Photogalvanic effect in the armchair and zigzag photodetectors based on the graphene-like BC3 monolayer	19
How much does thermal nonequilibrium influence the overall atomic recombination during de-excitation?	19
Ab initio relativistic potential energy surface with analytical long-range part of benzene-Rn complex and its application to intermolecular vibrations	18
The global potential energy surface of the RbH2 system and dynamics studies of the H + RbH → Rb + H2 reaction	18
Construction of dual-output molecular logic circuit based on bovine serum albumin loaded with two fluorescent compounds	18
Full Q-space analysis of molecular dynamics effect on electron moment	17
Modulation of electronic properties and band alignment in h-BN/diamond heterostructures with various dopants under biaxial strain	17
Explanations of the changes of dynamics at the liquid-liquid transition in phosphonium ionic liquids	17
A porous B/L acid zeolite-based catalyst regulates and controls the degradation of biomass carbohydrates to produce levulinic acid/esters	16
Effective electromagnetic wave absorption strategy: Unlocking the potential of NiCo2O4 as an absorber	16
Modelling proton tunneling in hydrogen bonds through path integral method	16
Integrated X-ray photoelectron spectroscopy and DFT investigations of DNA adsorption on nanostructured SiOx surface	16
First-principles calculations to investigate structural, electronic and magnetic anisotropy energy of ZnFe	16
Intrinsic thermoelectric performance enhancement of bi₂Al₄S₈ via carrier concentration and chemical potential engineering	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
The isomorphic dynamic properties of biomolecular matters and glass-forming materials	16
The Impact of Chemical Modifications on The Ionic Conductivity of Ionic Liquid Encapsulated in Carbon Nanotubes, Potential Application in Aluminum Ion Battery	16
Graphical abstract TOC	15
Contents continued	15
Editorial Board	15
Graphical abstract TOC	15
Role of d-orbital electrons in tuning multifunctional spintronic action in pi-stacked Cn-C6H6-Fe-C6H6-C13-n	15
Aluminum-doped T-graphene: An innovative platform for enhanced sensitivity in hydrogen cyanide detection	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	14
Spectroscopic studies on Pr3+ doped YPO4 and LuPO4 upon vacuum ultraviolet (VUV) and synchrotron radiation excitation	14
Doping effects in the alanine-black phosphorene interactions: First principles studies	14
Ab initio molecular dynamics study on microstructure and diffusion properties of CaF2-2.2NaF-AlF3 system	14
Editorial Board	14
Determining the stopping power of low kinetic energy Ne+ projectiles in self-Assembled monolayers	14
Adsorption and decomposition of H2	14
PVT relation of the main products of 1,3,5-triamino-2,4,6-trinitrobenzene explosive reactions through a molecular dynamics approach	14
Single-layer and bilayer In2SeO2: Direct bandgap and reduced exciton binding from first-principles calculation	14
Adsorption of indoor hazardous gases on Zn and ZnO modified MoS<	14
Nanotubular TiO2 films sensitized with CdTe quantum dots: Stability and adsorption distribution	14
Structural, spectroscopic and electron collisional studies of isoxazole (C3H3NO)	13
First-principles calculation of structural, electronic, and superconducting properties of PuH , 6 ≤ x ≤ 10	13
Tailoring the physical properties of InSnX3 (X = F, Cl) perovskites via pressure: A path toward sustainable optoelectronics	13
Studying the optical and electronic properties of Eu-doped CdSe phosphors using first principles calculations incorporating the spin orbit coupling method of DFT	13
Contents continued	13

Acetic acid-benzaldehyde solutions: FTIR studies, DFT, isosurface, NBO and QTAIM analyses	13
Dynamic study of photo-generated charge transport in BiI3 and Cs3Bi2I9	13
Catalytic mechanisms and metal ion specificity of class II fructose-1,6-bisphosphatases: A QM/MM study	13
Experimental study on the interaction forces between water droplets and mineral surfaces	13
Electron-donating substituents allow boosted fluorescence emission wavelengths of Dihydropyridopyrazine functionalized xanthene	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
Sm3+ incorporated Ba2GdV3O11: Photometric and crystal analysis of the ultraviolet triggered nanophosphor with white emission	13
Graphical abstract TOC	13
Making optical excitations visible – An exciton wavefunction extension to the time-dependent configuration interaction method	13
Exploring changes in structural, electronic and elastic properties of TiO2 under pressure: A DFT investigation	13
Revisiting OD-stretching dynamics of methanol‑d4, ethanol-d6 and dilute HOD/H2O mixture with predefined potentials and wavelet transform spectra	13
Theoretical insights into the diverse and tunable charge transport behavior of stilbene-based single-molecule junctions	13
Contents continued	12
Editorial Board	12
Tactfully regulating the ESIPT mechanism of novel benzazolyl-4-quinolones fluorophore by atomic electronegativity	12
Unexpected formation of 2-methyl-1H-naphtho [2, 3-d] imidazole via decarboxylation governed mechanistic pathway	12
Contents continued	12
Graphical abstract TOC Continued	12
QM:QM studies on the mechanisms of interaction of alkenes with zeolitic Brønsted sites in H-FER	12
Crystallization and photophysical dynamics of Tris(8-hydroxyquinoline) aluminum crystals fabricated by micro-spacing sublimation method	12
Preparation of core–shell structured Cu2O@NH2-MIL-125(Ti) MOF and efficient photocatalytic degradation of methylene blue	12
Graphical abstract TOC	12
The Side-chain design of rhodamine dye and the performance research of photocatalytic hydrogen production system by the first principles	12
Ab initio based potential energy surface and kinetic studies of the H + HCF3 reaction	12
Graphical abstract TOC	12
Experimental and theoretical study of magnetic field effect on EIT resonances in a multilevel V-type atomic system	11
Hydrothermal synthesis of Cs0.3WO3 with uniform morphology and size via a dynamic balance of pH	11
A first-principles investigation of structural, mechanical, electronic and magnetic properties of CsMgO3 perovskite	11
Gibbs equilibrium conditions and the thermodynamic limit	11
Achieving molecular distinction in alcohols with femtosecond thermal lens spectroscopy	11
O2 on Ag(110): A puzzle for exchange-correlation functionals	11
Purification of distinct nano shapes from a mixtures of rods and spheres	11
Enhancement of photoluminescence of Cd0.95Eu0.05SiO3 phosphor using Na+ and K+ as charge compensators	11
Conformational analysis and water dynamics: a molecular dynamics study on the survival of a β-lactoglobulin peptide in the archaeological record	11
Hydrogen and halogen bonding in H2O-HF and H2O-F2 complexes	11
Editorial Board	11
Electronic, optical, magneto-optical, and thermoelectric properties of the SrS graphene-like under Cr impurity	11
Crystal growth, density functional theory, and scintillation properties of TlMgX3 (X = Cl, Br, I)	11
BC cone-shaped anodes for lithium-ion batteries	11
Excited state intramolecular proton transfer in 1,4-dihydroxyanthraquinone	11
Graphical abstract TOC	11
Contents continued	11
Controlling placement of quantum states in phosphorene nanoribbons using ligands	11
Experimental and theoretical gas-phase absorption spectra of thionated uracils	10
Theoretical calculation of infrared band transitions of the Pb2 molecule	10
Alpha-substituent effect on the photodeprotection of 4,5-dimethoxy-2-nitrobenzyl acetate	10
Structural effects on heat capacity, moisture absorption and thermal expansion of epoxy-novolac polymers	10
Characteristics of entrapped jet and cavity instability following the water entry of a superhydrophobic sphere	10
Nitrogen-Doped Single-Walled Carbon Nanotubes by Floating-Catalyst CVD Process	10
Computational investigation of electronic, thermoelectric, and optical properties in Cs2Li	10
Green microemulsion systems with choline-based SAILs: Formulation and piperine delivery	10
Theoretical and experimental photocatalytic implications of Co ions upon the SrTiO3 lattice	10
Graphical abstract TOC	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
Mesopore engineering of Co3O4 nanoplates for enhanced detection of toluene vapor	10
First-principles study of the monolayer MoSeTe for gas sensing applications	10
Highly-enhanced toluene gas-sensing behavior of high-valent metal-cations doped Co3O4 nanostructures derived from ZIF-67 MOF	10
Ultrafast dynamics of recombinative desorption of molecular oxygen from the single crystal Pd(1 1 0) surface	10
Editorial Board	10
Editorial Board	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
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
Structural evolution and electronic properties of medium-sized boron clusters doped with selenium	10
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
Graphical abstract TOC	9
Graphical abstract TOC	9
Exploring chemical bonding nature, weak exciton effect, electronic, optical and thermoelectric properties of NaReN2 via DFT computations	9
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
SnS2 with different exposed crystal planes for NO2 gas sensing	9
Mechanism of germanium doping in sphalerite on copper ion activation: A DFT study	9
Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters	9
Graphical abstract TOC	9
contents continued	9
Ab initio study of palladium dichloride PdCl2 and its anion PdCl2−	9
Structural, Electronic, and Transport Properties of ATcO3 (A = Ag, Au, Cd): A First-Principles Study	9
Study on highly efficient screening of HCl oxidation to Cl2 copper-based catalysts via a zeolite carrier: Performance and mechanism	9
Ultrafast charge transfer dynamics in the excited state of DCM measured by a 6-fs UV pulse laser	9
Corrigendum to “Heat transfer in a non-isothermal walled square closed space filled with ternary hybrid nanofluids” [Chem. Phys. 577 (2024) 112133]	9

Theoretical insight into actinide monometallofullerene Th@C74 with four-electron-transfer characteristics	9
A comparative analysis of powder ENDOR spectra of aromatic and aliphatic radicals by exact and 1st order simulation	9
Graphical abstract TOC	9
Exploiting the Bi-doping effect on the properties of NaNbO3 perovskite -type materials	9
Molecular Insight into hydrogen storage of H2 + CH4 sII hydrates	9
Layer-dependent transport and optoelectronic properties in 2D all-inorganic Ruddlesden–Popper perovskite Cs2PbBr4	8
Quantum mechanical effects for a hydrogen atom confined in a dielectric spherical microcavity	8
Graphical abstract TOC	8
Thermodynamic modeling of phase equilibrium in aqueous systems to recover boron acid from the brines	8
First-principles study of the monolayer SnSSe for gas sensing applications	8
A comparative study on adiabatic and nonadiabatic dynamics of the H(2S) + NaH(X1Σ+) reaction	8
In-situ anion exchange preparation of Ag2S/Ag2CrO4 core–shell heterojunction with enhanced visible-light photocatalytic activity	8
Oxidation reactions of carbaryl in aqueous solutions	8
DFT study on sensing properties of twisted nano graphene (C80H30) towards toxic sulfur gases (environmental pollution)	8
Modeling the effects of thermal fluctuations on proton tunneling kinetics in systems with intermolecular hydrogen bonding	8
Anchoring ability and catalytic activity of B2C2 monolayer as the lithium-sulfur batteries cathode materials: A first principle calculation	8
Significant nuclear quantum effect of proton in the reaction of phenol and hydroxyl radical	8
Analytical treatment of the structure for systems interacting via core-softened potentials	8
Contents continued	8
Non-adiabatic quantum dynamics studies of the Mg+(3p) + D2 → MgD+ + D reaction	8
An efficient error-correction model to investigate the rotational structure and microwave spectrum of Ar–AgF complex	8
Sm3+ photoluminescence and excited-state dynamics in lithium-barium borate glasses co-doped with CuO	8
Dynamics and energetics of the K(2	8
Theoretical insights into the excited-state single and double proton transfer processes of DEASH in water	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
Editorial Board	8
Graphical abstract TOC	8
Investigation of optical properties of Ce and Eu-doped Gd2SiO5 insights from GGA + U calculations	8
Unveiling an electronic LogP analogue within the conceptual density functional theory framework	8
Electrochemical oxygen reduction reaction at conductive polymer PEDOT: Insight from ab initio molecular dynamics simulations	8
Catalytic oxidation mechanism of CO on FeN2-doped graphene	8
Enhancing interfacial thermal conductivity of copper-carbon nanotube array composite via metallic bonding: Molecular dynamics simulations	8
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	8
The shift of excitation spectra at blue edge of emission (BEEmS) as a new methodology to probe heterogeneity	7
Higher-order harmonics generation based on near-field scattered laser pulse in Au-Si core-shell nanospheres	7
Graphical abstract TOC	7
Negative thermal expansion of a disordered native protein	7
Effect of water content on transport properties and interactions of amino-functionalized ionic liquids	7
An insight into interchain charge transfer through a photophysical study of purified conjugated nanoparticles system	7
BH6+: Revisiting borohydride cation with negatively charged boron and its possible implications for hydrogen storage	7
DFT study of hydrogen bonding between metal hydroxides and organic molecules containing N, O, S, and P heteroatoms: clusters vs. surfaces	7
Preparation of NiO nanocrystals with different morphologies and their supercapacitive performance	7
One-step synthesis of Ag-loaded Co3O4 as an efficient catalyst for the reduction of p-nitrophenol	7
Mechanistic insights into the hydrogen evolution reaction catalyzed by Co MoP (n = 1–5) clusters	7
Nanoconfinement induced electroluminescence spectrum shift in organic light-emitting diodes	7
Graphical abstract TOC	7
content continued	7
Editorial Board	7
Graphical abstract TOC Continued	7
Graphical abstract TOC	7
MoS2 composite hydrogel supported by two-dimensional montmorillonite nanosheets for Pb2+ removal from water	7
Electron impact cross section of C5H10 isomers	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
Reactive molecular dynamics simulations of multicomponent models for RP-3 jet fuel in combustion at supercritical conditions: A comprehensive mechanism study	7
Electronic transport properties of tetracene molecular junctions formed with different metallic electrodes	7
Unraveling the thermodynamics of the CO2 driven precipitation of cellulose in aqueous NaOH	7
The influence of minor Mg doping on the physical properties of CdTe: A DFT study	7
Spectroscopic, X-ray, mechanistic and DFT studies on formation of novel benzoimidazole-4-ones from cyclohexenyl carbothioamides	7
Graphical abstract TOC	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
Exploration of In-silico screening of therapeutic agents against SARS-CoV-2	7
On stochastic models of chemical reactions	7
Tissue evolution of Al0.67Cu0.33 alloy during melting and solidification by molecular dynamics simulation	7
Preparation and application of expanded and exfoliated vermiculite: A critical review	7
Preparation of highly hydrophilic cesium ion sieve and its performance in adsorbing Cs+	7
Relay recognition of Cu2+ and S2− using naphthalimide-based fluorescent probe and its applications in molecular logic gate and bioimaging	7
Vicinal effect on chlorination of diols	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
Effect of different valence cation vacancies and interstitial H on the photocatalytic performance of two-dimensional GaN:(O/C)	7
Editorial Board	6
Exploring superior photocatalytic behaviour of novel 2D/1D-NiFe2O4/Bi2O4 hybrid photocatalyst for efficacious degradation of methylene blue	6
Sensitive sensing platform based on NiO and NiO-Ni nanoparticles for electrochemical determination of Metronidazole	6
Graphical abstract TOC	6
Effect of water on formic acid and formaldehyde decomposition on the TiO2 (110) surface	6
Identifying stable Nb-O clusters using evolutionary algorithm and DFT: A foundation for machine learning potentials	6
First-principles calculations to investigate effect of strain on magnetic and optical properties of Mn-adsorbed SnSe2 monolayer	6
Switching of n- and p-type doping with partial pressure of oxygen gas on few layers MoS2-field effect transistor	6
Accelerating water wet-dry phase transitions in a one-dimensional carbon nanotube	6
Contends continued	6
Influence of Mo + F incorporation and point of zero charge on the dye degradation efficacy of ZnO thin films	6
Graphical abstract TOC	6
Could organoaluminium complexes act as prominent TADF emitters for designing efficient diode devices? A DFT/TDA simulation study	6
The adsorption of tetracycline, ciprofloxacin on reduced graphene oxide surfaces: Role of intermolecular interaction	6
Understanding the alkali fusion activation mechanism of quartz treated by sodium hydroxide at atomic level	6
Polarimetry study of the intrinsic rotation of (1R,4R)-(+)-camphor in organic solvents	6
State-to-state vibrational kinetics of diatomic molecules in laser-induced ignition of a syngas-air mixture: Modeling study	6
The response of structure and vibrational modes of 1, 3-diamino-2, 4, 6-trinitrobenzene (DATB) to pressure	6
Graphical abstract TOC	6
Comparison of adsorption ability of PAM, APAM and CPAM on Sodium-Montmorllonite surface: A molecular dynamics study	6
Y3+ doping induced phase segregation and its influence on luminescence of SrLaGa3O7: Mn4+	6
Editorial Board	6
Adsorption and infrared spectra simulations of acrylic acid over (001) surface of molybdenum carbide	6
Spin–orbit coupling tunable electronic properties of 1	6
Revealing the interfacial and interior effects on transport behaviors of fluids through ultra-thin covalent organic framework nanosheets	6