International Journal of Quantum Chemistry最新文献

{"title":"Strain Induced Optoelectronic, Thermal, and Photocatalytic Activity of the Double Perovskite Oxide Sr2InOsO6 With Os-5d Transition Metal Oxides for Spintronic Devices: A GGA and GGA+mBJ First-Principles Comparative Analysis","authors":"Atiq ur Rehman,&nbsp;Sania Amin,&nbsp;Zeshan Aslam Khan,&nbsp;Fariha Nasrullah,&nbsp;Rasmiah S. Almufarij,&nbsp;Mohamed Siddig,&nbsp;Elsammani Ali Shokralla,&nbsp;Mohamed Abdelsabour Fahmy","doi":"10.1002/qua.70341","DOIUrl":"https://doi.org/10.1002/qua.70341","url":null,"abstract":"<div>\u0000 \u0000 <p>The increasing global energy demand and the inherent nature of conventional electronic devices and power conversion systems point to the need for the development of advanced energy materials with a clear focus on sustainability. In this work we examine the structural, electronic, optical, thermal and photocatalytic properties of double perovskite oxide Sr₂InOsO₆ strongly correlated Os-5d electrons using the GGA, GGA+mBJ, GGA+U, GGA+U+mBJ correlation method with and without spin orbital coupling (SOC) and applying strain engineering these are implemented within DFT based WIEN2K code. GGA without SOC show metallic or semiconducting behavior underestimate band gap 0.24–0 eV with biaxial strain −1%, 5%. GGA+mBJ show semiconductor behavior band gap 2.31–1.38 eV with biaxial strain 1%, −5%. Exchange interactions in the Os-5d orbitals, indicating intrinsic magnetic ordering in Sr₂InOsO₆. Additionally optical and transport properties including dielectric function, refractive index, absorption coefficient, extinction coefficient, reflectivity, electrical conductivity, Seebeck coefficient, power factor, specific heat capacity, thermal conductivity have been evaluated. Observing the photocatalytic properties CB −5.27 eV which is below the H⁺/H₂ potential −4.44 eV, Sr₂InOsO₆ is suitable for OER photocatalyst. These results highlight Sr₂InOsO₆ as a viable option for advanced optoelectronics, and sustainable OER Z-scheme photocatalytic systems.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 22","pages":""},"PeriodicalIF":2.7,"publicationDate":"2026-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149367566","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Real-Space Force Analysis of Chemical Bonding and SN2 Reactivity From Exchange-Correlation Potentials","authors":"Matías Orlando Miranda,&nbsp;Darío J. R. Duarte,&nbsp;Vladimir G. Tsirelson","doi":"10.1002/qua.70310","DOIUrl":"https://doi.org/10.1002/qua.70310","url":null,"abstract":"<div>\u0000 \u0000 <p>The nature of chemical bonding and chemical reactivity can be described from the spatial organization of electronic forces acting in real space. Here, the force-field framework based on one-electron potentials is extended to molecular bonding and to the evolution of an SN2 reaction. Exchange, correlation, electrostatic, and PAEM potentials, together with their associated force fields, were analyzed for reference diatomic systems, a H_nY–F series (Y = Li, Be, B, C, N, O; <i>n</i> = 0–3) spanning different bonding regimes, and the F⁻ + CH₃Cl → FCH₃ + Cl⁻ reaction along the intrinsic reaction coordinate. The results show that exchange dominates large regions of interatomic space, whereas correlation is especially sensitive to electronic reorganization in bonding regions. The corresponding force fields reveal the ionic-to-covalent transition and the concerted reorganization around forming F<span></span>C and breaking C<span></span>Cl bonds, providing a physically grounded real-space route to interpret bonding and reactivity.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 21","pages":""},"PeriodicalIF":2.7,"publicationDate":"2026-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149355783","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical Study on the Continuous Reaction Mechanism of OUCH+ With CS2","authors":"Qianru Gao,&nbsp;Peng Li","doi":"10.1002/qua.70309","DOIUrl":"https://doi.org/10.1002/qua.70309","url":null,"abstract":"<div>\u0000 \u0000 <p>Understanding the reaction mechanisms of the atypical uranium species OUCH⁺ provides insight into the intrinsic reactivity of uranium ions in the gas phase. Based on thermodynamic and kinetic calculations, this study investigates the continuous reactions of OUCH⁺ with CS₂, including the three processes: OUCH⁺ + CS₂ → OUS⁺, OUS⁺ + O₂ → UO₂⁺ and OUS⁺ + H₂O → UO₂⁺. The reaction mechanisms between OUCH⁺ and CS₂, OUS⁺ and O₂, H₂O were explored by using density functional theory. Reaction pathways were proposed from the calculated potential energy profiles, and the competitive mechanisms for the reactions of OUS⁺ with O₂ and H₂O were analyzed. Additionally, reaction rate constants were calculated by using variational transition state theory including one-dimensional tunneling effects, and the concentration evolution of the continuous reaction was simulated. The results provide an important theoretical basis for advancing research on the chemistry of actinide elements.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 21","pages":""},"PeriodicalIF":2.7,"publicationDate":"2026-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149356016","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational Insights Into Marine Red Algae-Derived Bromophenols as Dual-Action Antioxidants and Cholinesterase Inhibitors Targeting ROS in Alzheimer's Disease","authors":"Rituraj Barman,&nbsp;Benzir Ahmed,&nbsp;Manazira Ahmed,&nbsp;Hemchandra Deka,&nbsp;Hirakjyoti Barman,&nbsp;Basanta Singha,&nbsp;Debabrat Baishya,&nbsp;Bipul Bezbaruah","doi":"10.1002/qua.70307","DOIUrl":"https://doi.org/10.1002/qua.70307","url":null,"abstract":"<div>\u0000 \u0000 <p>Marine red algae-derived bromophenols are promising multifunctional candidates for Alzheimer's disease (AD) owing to their antioxidant and neuroprotective potential. In this work, an integrated computational approach was employed to evaluate their radical-scavenging activity, Alzheimer's-related targets, drug-likeness, and binding stability. DFT analysis identified C4 [3-(2,3-dibromo-4,5-dihydroxyphenyl)-2-phenylpropanoic acid] as the most favorable antioxidant, particularly toward ROO^•, with an interaction energy of −6.89 kcal/mol. The SET-PT pathway was the most favorable mechanism, supported by its lower ionization potential (542.76 kcal/mol) and favorable proton dissociation energy (612.54 kcal/mol). NBO, NCI-RDG, ELF, and QTAIM analyses further supported the stability of the C4–ROO^• complex. Network pharmacology identified AChE and BuChE as key Alzheimer's-related targets, while molecular docking showed favorable C4 binding affinities of −9.5 to −8.3 kcal/mol. ADMET profiling indicated favorable drug-likeness and pharmacokinetic characteristics with comparatively low toxicity. MD and MM-GBSA analyses further supported stable C4–AChE binding, with a predicted Δ<i>G</i>_bind of −40.32 kcal/mol. Overall, C4 emerges as a promising multifunctional bromophenol with antioxidant and cholinesterase-targeting potential for AD, warranting experimental validation.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 21","pages":""},"PeriodicalIF":2.7,"publicationDate":"2026-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149356015","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electronic Structure and Electric Dipole Properties of the AgK Molecule: An Adiabatic and Diabatic Study","authors":"Hadir Abdellaoui,&nbsp;Héla Habli","doi":"10.1002/qua.70308","DOIUrl":"https://doi.org/10.1002/qua.70308","url":null,"abstract":"<p>An ab initio investigation of the AgK molecule is carried out within both the adiabatic and diabatic representations for low-lying electronic states of ∑⁺, Π and Δ symmetries below the ionic dissociation limit <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msup>\u0000 <mi>Ag</mi>\u0000 <mo>−</mo>\u0000 </msup>\u0000 <msup>\u0000 <mi>K</mi>\u0000 <mo>+</mo>\u0000 </msup>\u0000 </mrow>\u0000 <annotation>$$ {Ag}^{-}{K}^{+} $$</annotation>\u0000 </semantics></math>. Potential energy curves, spectroscopic constants, vibrational properties, and permanent and transition electric dipole moments were computed using a pseudopotential approach combined with full configuration interaction calculations. The calculated spectroscopic constants for the X¹∑⁺, D¹∑⁺, a³∑⁺ and (2)¹Π states show good agreement with the available theoretical and experimental data, supporting the reliability of the adopted methodology. The adiabatic potential energy curves exhibit numerous avoided crossings that govern the redistribution of ionic character and induce strong non-adiabatic interactions between neighboring electronic states. To describe these interactions consistently, a diabatization procedure based on the variational effective Hamiltonian formalism was implemented, yielding diabatic potential energy curves and dipole moment functions. The resulting diabatic permanent dipole moment of the ionic state exhibits the expected linear dependence on the internuclear distance, providing a clear signature of its charge-transfer character. These results provide useful theoretical data for future spectroscopic and quantum dynamical studies of cold and ultracold AgK molecules.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 21","pages":""},"PeriodicalIF":2.7,"publicationDate":"2026-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.70308","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149356781","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Euler–Lagrange Equations: Kohn–Sham Energy and X-Ray Density Matrix","authors":"Lou Massa","doi":"10.1002/qua.70305","DOIUrl":"https://doi.org/10.1002/qua.70305","url":null,"abstract":"&lt;div&gt;\u0000 \u0000 &lt;p&gt;The Kohn–Sham equations and the one-body equations associated with X-ray density-matrix refinement arise from different constrained variational problems but have parallel Euler–Lagrange structure. On the Kohn–Sham side, stationarity of the electronic energy gives the one-electron Hamiltonian eigenvalue equations. On the X-ray side, stationarity of a constrained residual functional gives a one-body eigenvalue equation involving a constrained Euler–Lagrange operator, denoted here by D &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mo&gt;[&lt;/mo&gt;\u0000 &lt;mi&gt;P&lt;/mi&gt;\u0000 &lt;mo&gt;]&lt;/mo&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ left[Pright] $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;. The practical construction of the X-ray projector, however, is carried out by the Clinton equations, which iteratively enforce projector admissibility and experimental constraints. We make explicit the mathematical relationship between these two descriptions: the Clinton iteration constructs the projector &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;P&lt;/mi&gt;\u0000 &lt;mi&gt;XR&lt;/mi&gt;\u0000 &lt;/msub&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {P}_{XR} $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;, while the constrained Euler–Lagrange equation characterizes the same stationary projector through the condition &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mo&gt;(&lt;/mo&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;I&lt;/mi&gt;\u0000 &lt;mo&gt;−&lt;/mo&gt;\u0000 &lt;mi&gt;P&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mo&gt;)&lt;/mo&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ left(I-Pright) $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; D &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mo&gt;[&lt;/mo&gt;\u0000 &lt;mi&gt;P&lt;/mi&gt;\u0000 &lt;mo&gt;]&lt;/mo&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ left[Pright] $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; &lt;i&gt;p&lt;/i&gt; = 0, or equivalently, for Hermitian D &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mo&gt;[&lt;/mo&gt;\u0000 &lt;mi&gt;P&lt;/mi&gt;\u0000 &lt;mo&gt;]&lt;/mo&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ left[Pright] $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;, &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mo&gt;[&lt;/mo&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;D&lt;/mi&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mo&gt;[&lt;/mo&gt;\u0000 ","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 21","pages":""},"PeriodicalIF":2.7,"publicationDate":"2026-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149356563","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electronic Band Structure, Bonding, and Optical Properties of Yb2Cd2Pn3 (Pn = P, As, Sb, Bi) Compounds: A DFT Investigation","authors":"Fareeha Fatima,&nbsp;Memoona Mehmood,&nbsp;Farah Andleeb,&nbsp;Salah Knani,&nbsp;Muhammad Nasir Rasul,&nbsp;Norah Alsairy","doi":"10.1002/qua.70303","DOIUrl":"https://doi.org/10.1002/qua.70303","url":null,"abstract":"<div>\u0000 \u0000 <p>The physical characteristics of four Zintl compounds Yb₂Cd₂Pn₃ (Pn = P, As, Sb, Bi) have been thoroughly examined using first-principles calculations. The density functional theory based Vienna ab initio simulation package has been employed. These Zintl phases demonstrate a monoclinic crystal arrangement characterized with space group C2/m (No. 12). The computed band gap values using GGA (meta-GGA) 0.5327 (0.8302), 0.3061 (0.5934), and 0.2891 (0.3597) eV indicate the semiconducting nature of all studied compounds except Yb₂Cd₂Bi₃ which exhibits semimetallic nature, with valence band dominated by p-orbital of pnictogen atom and conduction band by Yb-d states. The effect of SOC has been further investigated to account for relativistic effects, yielding band gap values of 0.5266, 0.2927, and 0.1345 eV for Yb₂Cd₂P₃, Yb₂Cd₂As₃, and Yb₂Cd₂Sb₃, respectively. The –COHP spectra reveal that the Pn–Cd atomic pair plays an appreciable role in stabilizing the crystalline structures. The optical parameters have been analyzed upon incident radiation along the <i>X</i>, <i>Y</i>, and <i>Z</i> directions. The titled compounds exhibit strong absorption in the ultraviolet and unique plasmonic attributes, emphasizing their potential for use in plasmonic and optoelectronic applications. Moreover, the reflectivity and energy-loss spectra suggest that Yb₂Cd₂Pn₃ compounds hold strong potential for use in optical coatings and advanced photonic devices. Further, the bonding characteristics of all Zintl phases have been observed from charge transfer analysis.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 21","pages":""},"PeriodicalIF":2.7,"publicationDate":"2026-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149356460","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of Generalized Fractional Derivatives on the Energy Spectrum of the Hydrogen Atom in Plasma","authors":"E. M. Khokha,&nbsp;Shaheen Irfan,&nbsp;Ibrahim Amila,&nbsp;N. S. Sweed","doi":"10.1002/qua.70304","DOIUrl":"https://doi.org/10.1002/qua.70304","url":null,"abstract":"&lt;div&gt;\u0000 \u0000 &lt;p&gt;The study of atomic systems embedded in plasma environments is critical for expanding our understanding of microelectronics, fusion plasmas, and condensed matter physics. In this investigation, for the first time, the energy spectrum of a hydrogen atom in a dense plasma environment is analyzed within the framework of generalized fractional derivatives. Utilizing the parametric generalized fractional Nikiforov–Uvarov (PGFNU) method in conjunction with the Greene–Aldrich (GA) approximation to treat the centrifugal barrier, approximate analytical expressions for the bound-state energy spectrum under the Debye screening potential (DSP) are derived for both integer and fractional regimes. According to our results, the effects of Coulombic attraction become weak and the bound states become unstable as the screening parameter defined by &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;1&lt;/mn&gt;\u0000 &lt;mo&gt;/&lt;/mo&gt;\u0000 &lt;msub&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;λ&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;D&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msub&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ 1/{lambda}_D $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; increases, particularly for the &lt;i&gt;s&lt;/i&gt;-states and lower principal quantum numbers. The generalized fractional derivative employed in this study is a strictly local conformable-type differential operator, distinct from the non-local formulation found in Laskin's fractional quantum mechanics. Consequently, the fractional order &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;α&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ alpha $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; is treated as an effective phenomenological parameter rather than one deduced from microscopic plasma kinetics. Our results reveal that reducing &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;α&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ alpha $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; below the conventional integer limit (&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;α&lt;/mi&gt;\u0000 &lt;mo&gt;=&lt;/mo&gt;\u0000 &lt;mn&gt;1&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ alpha =1 $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;), the binding strength is considerably increased through local kinetic scaling, effectively counteracting the destabilizing influence of the plasma medium. Comparative analyses, presented both tabularly and graphically across a range of screening parameters (&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msub&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;λ&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 ","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 21","pages":""},"PeriodicalIF":2.7,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149219539","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Modulation of Electronic and Optical Properties in Li-Doped Boron Clusters Under Dual Regulation Strategy","authors":"Tong-Tong Nie,&nbsp;Shun-Fa Lu,&nbsp;Meng-Fei Guo,&nbsp;Zi-Gang Shen,&nbsp;Ying-Qi Cui,&nbsp;Hao Tian,&nbsp;Qin-Qin Shao,&nbsp;Jie Zhang,&nbsp;Cheng-Gang Li","doi":"10.1002/qua.70302","DOIUrl":"https://doi.org/10.1002/qua.70302","url":null,"abstract":"<div>\u0000 \u0000 <p>In this work, two distinct regulation strategies—atomic doping modification and oriented external electric field (OEEF) modulation—are adopted to achieve systematic and continuous tuning of the electronic and optical properties of lithium-doped boron clusters. First, using the Crystal Structure Analysis by Particle Swarm Optimization (CALYPSO) structural prediction algorithm combined with density functional theory (DFT), the geometric structures, electronic properties, and optical properties are systematically investigated for Li-doped B₈⁻ clusters. Structural searches reveal that the introduction of Li atoms can completely reconstruct the planar B₈⁻ framework into a three-dimensional structure with the Li atom located at the periphery of the boron ring. Based on the global minimum structures, we calculate the average binding energy, dissociation energy, second-order energy difference, and HOMO–LUMO gap. Calculated results indicate that the umbrella-shaped LiB₈⁻ cluster with <i>C</i>_7v point group symmetry exhibits relatively high stability. Subsequently, charge transfer behavior is analyzed, and the photoelectron, infrared, and Raman spectra are simulated using the Multiwfn program. Second, with the global minimum structure of LiB₈⁻ cluster as the research prototype, OEEFs with different directions and intensities are applied to systematically explore the variations in structural parameters, dipole moment, energy levels, charge distribution, as well as IR and Raman spectra, without altering the original geometric configuration. Results demonstrate that OEEFs enable effective and continuous regulation of multiple electronic and optical properties. This work provides new insights into dual mode property tuning and offers theoretical guidance for the design of boron-based functional nanomaterials.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 21","pages":""},"PeriodicalIF":2.7,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149219538","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Position Effect of Nitro Ring N-Oxide Oxygen Proximity on the Initial Thermal Decomposition Pathways of Furoxan-Based Energetic Materials","authors":"Jiaxin Wang,&nbsp;Zujia Lu,&nbsp;Cong Li,&nbsp;Chao Zhang,&nbsp;Qiyao Yu,&nbsp;Jianguo Zhang","doi":"10.1002/qua.70306","DOIUrl":"https://doi.org/10.1002/qua.70306","url":null,"abstract":"<div>\u0000 \u0000 <p>Reconciling high energy performance, low sensitivity, and high thermal stability remains a central challenge in the molecular design of energetic materials, as enhanced energy output is often accompanied by increased sensitivity and reduced thermal stability. Here, we systematically elucidate the microscopic mechanism by which the spatial position of nitro groups relative to ring N-oxide oxygen governs initial decomposition pathways of furoxan-based energetic materials. Using density functional theory (DFT) combined with transition-state theory, we comparatively investigated two typical zero-oxygen-balanced structural analogues: 3,3′-dinitro-4,4′-azo-furoxan (DNAFO) and 4,4′-dinitro-3,3′-dioxide-furoxan (DNDFO). The calculated Gibbs free energy barriers reveal a distinct mechanistic bifurcation: in the ortho configuration, decomposition is predominantly initiated by C–NO₂ homolysis through a low Gibbs free energy difference of 9.2 kcal mol⁻¹, whereas in the non-ortho configuration, cleavage of the ring N–O bond adjacent to the ring N-oxide oxygen is favored, with a barrier of 20.3 kcal mol⁻¹. Electrostatic potential (ESP), atomic dipole moment corrected Hirshfeld (ADCH) charge, and Mayer bond order analyses indicate that this pathway switching originates from substituent-induced charge redistribution, which selectively modulates the strength and reactivity of specific chemical bonds. For non-ortho configured systems, the bridging architecture exerts a relatively limited influence on the intrinsic rate-determining N–O cleavage barrier, suggesting that bridging motifs can instead be optimized with consideration of oxygen balance and crystal density. The established “position-electronics-reactivity” relationship provides microscopic insight into the structure-dependent initial decomposition of furoxan derivatives and offers a theoretical basis for the rational design of energetic materials that balance energy release capability with enhanced thermal stability.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 21","pages":""},"PeriodicalIF":2.7,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149219536","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}