International Journal of Quantum Chemistry最新文献

{"title":"Exploring the Therapeutic Potential of Cannabidiol in Cutaneous Squamous Cell Carcinoma: An Integrated Computational and Experimental Study","authors":"Andrea Jess Josiah,&nbsp;Krishna Kuben Govender,&nbsp;Penny Poomani Govender,&nbsp;Werner Cordier,&nbsp;Margo Nell,&nbsp;Suprakas Sinha Ray","doi":"10.1002/qua.70172","DOIUrl":"10.1002/qua.70172","url":null,"abstract":"<p>Cutaneous squamous cell carcinoma (cSCC) poses a significant therapeutic challenge due to its aggressive nature and recurrence rates. The current treatment 5-fluorouracil (5-FU) is associated with adverse skin reactions. This study investigates cannabidiol (CBD) as a potential alternative therapy for cSCC through an integrated computational and experimental approach. Density functional theory (DFT) using the M06-2X/6-31+G(d,p) basis set revealed that CBD's smaller HOMO–LUMO gap (0.282 eV) compared to 5-FU (0.288 eV) indicates a higher reactivity and potential biological interactions. Cannabidiol exhibits a higher binding affinity toward the CB1 receptor (−9.986 kcal/mol) than 5-FU (−3.760 kcal/mol). Molecular dynamics simulations demonstrate that the CBD–CB1 complex remains stable through hydrogen bonding and hydrophobic interactions. Binding free energy calculations (MM-GBSA) further confirmed CBD's enhanced affinity (−69.696 kcal/mol) over 5-FU (−28.241 kcal/mol). Experimentally, CBD exhibited greater cytotoxicity against A431 cSCC cells with an IC₅₀ of 2.76 μM compared to 5-FU's IC₅₀ of 5.61 μM. These integrated findings suggest that CBD is a promising alternative therapeutic candidate for cSCC, offering superior cytotoxicity and stable molecular interactions compared to 5-FU.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.70172","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147569862","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":"The Effect of Density Functionals and Basis Sets on QM-Cluster Models of Chorismate Mutase","authors":"Donatus A. Agbaglo,&nbsp;Christopher T. Barksdale,&nbsp;Thomas J. Summers,&nbsp;Sarah Pak,&nbsp;Kaustubh S. Koya,&nbsp;Nathan J. DeYonker","doi":"10.1002/qua.70164","DOIUrl":"10.1002/qua.70164","url":null,"abstract":"&lt;div&gt;\u0000 \u0000 &lt;p&gt;This work examined three aspects of computational enzymology: (1) the convergence of kinetics and thermodynamics of quantum mechanical (QM)-cluster models with respect to model size and composition, (2) the accuracy of predicted &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;Δ&lt;/mi&gt;\u0000 &lt;msup&gt;\u0000 &lt;mi&gt;G&lt;/mi&gt;\u0000 &lt;mo&gt;‡&lt;/mo&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ Delta {mathrm{G}}^{ddagger } $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; values compared to experimental kinetics, and (3) finding a tractable level of electronic structure theory for computational enzymology workflows when a model size of over 200 atoms is necessary. Using 10 QM-cluster models of the &lt;i&gt;Bacillus subtilis&lt;/i&gt; chorismate mutase active site, we seek a quantum chemical level of theory that will improve accuracy of atomic-level enzymology studies without a significant increase in resource demands. Values of &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;Δ&lt;/mi&gt;\u0000 &lt;msup&gt;\u0000 &lt;mi&gt;G&lt;/mi&gt;\u0000 &lt;mo&gt;‡&lt;/mo&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ Delta {mathrm{G}}^{ddagger } $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; and &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;Δ&lt;/mi&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;G&lt;/mi&gt;\u0000 &lt;mi&gt;rxn&lt;/mi&gt;\u0000 &lt;/msub&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ Delta {mathrm{G}}_{rxn} $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; were calibrated with 31 types of density functional theory (DFT), 5 semi-empirical methods, and 20 one-electron basis sets. Computed barrier heights were compared to an experimentally determined &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;Δ&lt;/mi&gt;\u0000 &lt;msup&gt;\u0000 &lt;mi&gt;G&lt;/mi&gt;\u0000 &lt;mo&gt;‡&lt;/mo&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ Delta {mathrm{G}}^{ddagger } $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; of 15.4 ± 0.5 kcal mol&lt;sup&gt;−1&lt;/sup&gt; at 25°C to assess performance. The results showed a clear trend that hybrid GGA and hybrid meta GGA approximations, notably both M05-2X and CAM-B3LYP with mixed 6–31G(&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mi&gt;d&lt;/mi&gt;\u0000 &lt;mo&gt;′&lt;/mo&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {mathrm{d}}^{prime } $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;)/6–31G basis sets, were well-converged with respect to model size, and within 1 kcal mol&lt;sup&gt;−1&lt;/sup&gt; of the experimental value. Next, B3LYP computations with larger basis sets increased computed &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 ","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147568855","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":"Structural, Electronic and Magnetic Properties of Cr2Znx (x = 3–18) Clusters","authors":"Liangchen Qu,&nbsp;Kai Wang,&nbsp;Chaoyong Wang,&nbsp;Linyuan Lian,&nbsp;Shuai Xu","doi":"10.1002/qua.70166","DOIUrl":"10.1002/qua.70166","url":null,"abstract":"<div>\u0000 \u0000 <p>The assembly of antiferromagnetic (AFM) clusters represents a potentially effective approach to constructing AFM materials, thus driving the exploration of such clusters. Here, we investigated the structural, electronic, and magnetic properties of Cr₂Zn_<i>x</i> (<i>x</i> = 3–18) clusters using density functional theory (DFT), revealing their antiferromagnetic coupling characteristics. The two Cr atoms exhibit a bonding preference for each other and are surrounded by Zn atoms. Smaller Cr₂Zn_<i>x</i> (<i>x</i> ≤ 5) clusters predominantly adopt bipyramidal geometries, while larger clusters (<i>x</i> = 8–11 and <i>x</i> = 13–18) are based on the tri-capped trigonal prism and hexagonal antiprismatic structures, respectively. ICSS analysis confirms the aromatic character of the Cr₂Zn₉ cluster, while AdNDP analysis further reveals its dual (σ and π) aromaticity. All Cr₂Zn_<i>x</i> (<i>x</i> = 3–18) clusters are antiferromagnetic, except for the non-magnetic Cr₂Zn₁₂ and ferrimagnetic Cr₂Zn_<i>x</i> (<i>x</i> = 15, 17, 18) clusters with a total magnetic moment of 2 μ_B.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147569105","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":"Ultrafast Pinpointing the Global-Minimum Structures of Fullerenes Cn (n = 20–10 260)","authors":"Yang-Yang Zhang","doi":"10.1002/qua.70171","DOIUrl":"10.1002/qua.70171","url":null,"abstract":"<div>\u0000 \u0000 <p>Identifying the global-minimum (GM) structure of fullerenes is crucial for understanding their chemical and physical properties, yet it remains a significant challenge due to the exponential growth of isomers with increasing carbon atom count in <i>O</i> (<i>N</i>⁹). In this study, we systematically searched for the GM structures of all fullerenes spanning from C₂₀ to C₁₀₂₆₀ using the TGMin-3 program. This integrated approach ensures remarkable efficiency and accuracy in locating the most stable configurations. Comprehensive analyses of the structures, symmetries, relative energies, Schlegel diagrams, and topologies were conducted, leading to the discovery of several previously unreported fullerene structures. Key findings include: high-symmetry small fullerenes such as C₂₀ (<i>I</i>_<i>h</i>), C₂₄ (<i>D</i>_6<i>d</i>), C₃₆ (<i>D</i>_2<i>d</i>), C₅₀ (<i>D</i>_5<i>h</i>), C₆₀ (<i>I</i>_<i>h</i>), C₇₀ (<i>D</i>_5<i>h</i>), C₈₀ (<i>D</i>_5<i>d</i>), C₉₀ (<i>D</i>_5<i>h</i>), C₁₀₀ (<i>D</i>_5<i>d</i>); large fullerenes C₇₂₀, C₁₀₂₂₀ and C₁₀₂₆₀ exhibiting pseudo-<i>I</i>_<i>h</i> symmetry; and giant fullerenes C_60<i>n</i>² (<i>n</i> = 1–13) forming the perfect <i>I</i>_<i>h</i>-symmetric icosahedral structures that satisfy the isolated pentagon rule (IPR). Notably, as the number of carbon atoms increases, fullerenes prefer spherical structures with <i>I</i>_<i>h</i> or <i>I</i> symmetry, attributed to enhanced electron delocalization on the spherical surface. Additionally, the nonclassical fullerene C₂₂ was confirmed to have a GM structure with <i>C</i>₂ symmetry, containing 1 four-membered ring, 10 pentagons, and 2 hexagons. This systematic work provides a complete set of stable structures for both small and large fullerenes, filling critical gaps in the current understanding of fullerene configurations.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147568604","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 Solvent Polarity on Excited State Intramolecular Double Proton Transfer of 8-(1H-Benzo[d]imidazol-2-yl)quinolin-7-ol","authors":"Chang Liu,&nbsp;Zibo Shen,&nbsp;Jinfeng Zhao,&nbsp;Jiahe Chen","doi":"10.1002/qua.70168","DOIUrl":"10.1002/qua.70168","url":null,"abstract":"<div>\u0000 \u0000 <p>This study used density functional theory (DFT) and time-dependent density functional theory (TDDFT) to investigate how solvent polarity affects the excited-state double proton transfer (ESDPT) behavior of 8-(1H-benzimidazol-2-yl)quinolin-7-ol (HQB) compound. Cyclohexane, toluene, chloroform, and acetonitrile were selected as model solvents with increasing polarity. Structural, charge density topology, and molecular orbital analyses were conducted to examine the impact of solvent polarity on hydrogen bonding and ESDPT kinetics. Solvent polarity was found to differentially influence two intramolecular hydrogen bonds, O₁–H₂···N₃ and N₄–H₅···N₆. The strengthening of N₄–H₅···N₆ was identified as a key factor in initiating excited-state proton transfer (ESPT). With decreasing solvent polarity, hydrogen bond lengths shortened and vibrational frequencies red-shifted, indicating stronger hydrogen bonding. This was attributed to more localized charge distribution and stronger electrostatic interactions in non-polar environments. Charge density topology parameters (<i>ρ</i>(<i>r</i>), <i>V</i>(<i>r</i>)) and binding energy calculations confirmed that the proton transfer energy barrier was lower in low-polarity solvents. In polar solvents, the HOMO-LUMO gap of HQB increased, and intramolecular charge transfer (ICT) was enhanced. This altered the electron density at hydrogen bond sites and reduced the energy barrier for proton transfer. Analysis of the S₁ potential energy surface (PES) showed that ESDPT mainly follows a stepwise mechanism: the first proton transfers along N₄–H₅···N₆ to form intermediate III, followed by the second proton transfer along O₁–H₂···N₃ to yield product IV. Non-polar solvents favored the first step, while polar solvents lowered the energy barrier of the second step by stabilizing intermediate III.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147567701","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":"The Structure and Dynamics of Undissociated HgCl2 in Aqueous Solution: Insight From a Quantum Mechanics/Molecular Mechanics Molecular Dynamics (QM/MM) Simulation","authors":"Muhammad Cahyo Palwawiguna,&nbsp;Niko Prasetyo,&nbsp;Iqmal Tahir","doi":"10.1002/qua.70167","DOIUrl":"https://doi.org/10.1002/qua.70167","url":null,"abstract":"<div>\u0000 \u0000 <p>The hydration properties of HgCl₂ in water were investigated using quantum mechanics/molecular mechanics molecular dynamics (QM/MM MD) simulations. In the first hydration shell, HgCl₂ was coordinated by three water molecules, with an average Hg–O bond distance of 2.60 Å. These water molecules were positioned equatorially around the mercury atom. However, due to frequent ligand exchanges, the geometry of the first hydration shell exhibited a distorted trigonal bipyramidal structure. The mean residence time (MRT) of water molecules in this shell was 1.64 ps, indicating a relatively weak interaction between HgCl₂ and the surrounding water molecules.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147320824","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 Insights Into the Photophysical Properties of the Isomorphic Fluorescent RNA Alphabet Derived From the Trifluoromethylthieno[3,4-d]Pyrimidine Core","authors":"Laibin Zhang,&nbsp;Yaping Zhang","doi":"10.1002/qua.70163","DOIUrl":"https://doi.org/10.1002/qua.70163","url":null,"abstract":"<div>\u0000 \u0000 <p>This study offers a comprehensive and systematic theoretical investigation into the photophysical properties of new fluorescent nucleobase analogs, specifically ^CF3thG, ^CF3thA, ^CF3thC, and ^CF3thU, utilizing density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. These analogs (CF3th-bases) are generated by trifluoromethylation on the C7 atom of th-bases, and only ^CF3thG has just been synthesized experimentally. The nature of the electronic low-lying singlet transitions are discussed and compared with methylated and unmodified th-bases. The effects of water solution, deoxryribose conjunction, and base pairing were meticulously examined. It was found that trifluoromethylation leads to an increase in adiabatic ionization potentials (AIPs) and a concomitant decrease in HOMO (H)-LUMO (L) gaps, highlighting the significant impact of this modification on the electronic properties of nucleobases. Electronic absorption studies reveal red shifts in the S₁ transition energies of CF3th-bases relative to their parent th-bases, with enhanced oscillator strengths. All CF3th-bases exhibit fluorescence in the visible region. The inner shell water molecules were found to significantly impact the photophysical properties of ^CF3thG-H3. The deoxyribose conjugation introduces bathochromic shifts and enhancements of oscillator strengths in fluorescence emission processes. Base pairing with natural nucleobases maintains structural stability and it will result in the fluorescence quenching of ^CF3thC via an intermolecular charge transfer mechanism in gas phase. These findings highlight the significant impact of trifluoromethylation on the electronic and photophysical properties of th-bases, providing insights into their potential applications in nucleic acid research.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146217427","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":"Quantum Computing Simulations Elucidate Active Spaces and Energetics of Amide Bond Detailing the Cis-TS-Trans Isomerization","authors":"Ádám A. Kelemen,&nbsp;András Perczel,&nbsp;Imre Jákli","doi":"10.1002/qua.70160","DOIUrl":"10.1002/qua.70160","url":null,"abstract":"<div>\u0000 \u0000 <p>Quantum chemistry is among the most promising areas for quantum computing. In this study, we explored the efficacy of hybrid classical-quantum algorithms in modeling peptide bond dynamics by analyzing the <i>cis-trans</i> isomerization pathway, including an associated transition state. Three different active spaces were validated by coupled cluster calculations and the Qubit Efficient Encoding technique was applied to the chosen active spaces of the amide bond. Energy differences of the <i>cis</i>, <i>trans</i> and an isomerization transition state of the smallest suitable peptide models (<i>N</i>-methylacetamide and H-Gly-Gly-OH) were determined by the VQE method using 3 different hardware efficient ansätze (HEA). The VQE results from different combinations of active spaces and HEAs were compared with the exact results, and their difference converged to 0 kJ·mol⁻¹ as the number of the layers of the ansätze increased and showed that in these cases VQE is applicable to calculate local energetic properties of amides.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 4","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146216980","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":"Unified Formulae for Augmented Near Orthonormalized STO-mG Basis Sets via Atomic Orbital Energy Fit: Fitting Algorithm and Tables","authors":"Sandor Kristyan","doi":"10.1002/qua.70152","DOIUrl":"10.1002/qua.70152","url":null,"abstract":"&lt;div&gt;\u0000 \u0000 &lt;p&gt;STO-mG type basis functions for 1s to 4f hydrogen-like orbitals by “energy fit” are reported as simple functions of running parameter atomic number Z and quantum numbers to utilize the basis set from these functions in molecular electronic structure and energy calculations. We mimic the accurate solution of Slater-type atomic orbitals (STO, here called HTO) as close as possible (in shape and orbital energy) with a linear combination of m Gaussian functions; the use of Gaussians is vital for the analytical evaluation of molecular integrals. We analyze how they reproduce the one-electron atomic wave function shapes and energy values (−Z&lt;sup&gt;2&lt;/sup&gt;/(2n&lt;sup&gt;2&lt;/sup&gt;)) as an obvious primary claim, as well as we compare it to the literature. The direct wave function (shape) fit to the exp.(−Z r/n) part of Hydrogen-like orbitals with a linear combination of Gaussians, ∑&lt;sub&gt;i=1&lt;/sub&gt;&lt;sup&gt;m&lt;/sup&gt;A&lt;sub&gt;i&lt;/sub&gt;exp(−a&lt;sub&gt;i&lt;/sub&gt; r&lt;sup&gt;2&lt;/sup&gt;), is the basic way to create STO-mG basis sets in literature, yielding a huge number of tables for different atoms, that is, listed separately for different atomic numbers Z in the periodic table. Our fit is based on three devices: (1) Instead of ∑&lt;sub&gt;i&lt;/sub&gt; A&lt;sub&gt;i&lt;/sub&gt;exp(−a&lt;sub&gt;i&lt;/sub&gt; r&lt;sup&gt;2&lt;/sup&gt;), the P(Z,r) ∑&lt;sub&gt;i&lt;/sub&gt;A&lt;sub&gt;i&lt;/sub&gt;exp(−a&lt;sub&gt;i&lt;/sub&gt; (Z r/n)&lt;sup&gt;2&lt;/sup&gt;) with proper polynomial P is used (for the atomic radial part), allowing the optimization for running Z as a parameter, that is, a common basis set has been reported that can be used for any atoms; only the value for Z has to be substituted. (2) The polynomial part, P, takes care of nodes, taking on the role of the alternating sign of Gaussians (as in literature), as well as it is designed to produce even powers finally for r (in the product of atomic auxiliary and radial parts), necessary for analytical molecular integral evaluations in practice. Even more, the Z drops from integral &lt; &lt;i&gt;P&lt;/i&gt;(Z,r) ∑&lt;sub&gt;i&lt;/sub&gt;A&lt;sub&gt;i&lt;/sub&gt;exp(−a&lt;sub&gt;i&lt;/sub&gt; (Z r/n)&lt;sup&gt;2&lt;/sup&gt;) | P(Z,r) ∑&lt;sub&gt;i&lt;/sub&gt;A&lt;sub&gt;i&lt;/sub&gt;exp(−a&lt;sub&gt;i&lt;/sub&gt; (Z r/n)&lt;sup&gt;2&lt;/sup&gt;) &gt; for norm. (3) Not “radial (shape) fit” by overlap integral&lt;exp.(−Z r/n) − ∑&lt;sub&gt;i=1&lt;/sub&gt;&lt;sup&gt;m&lt;/sup&gt;A&lt;sub&gt;i&lt;/sub&gt;exp(−a&lt;sub&gt;i&lt;/sub&gt; r&lt;sup&gt;2&lt;/sup&gt;) | exp.(−Z r/n) − ∑&lt;sub&gt;i=1&lt;/sub&gt;&lt;sup&gt;m&lt;/sup&gt;A&lt;sub&gt;i&lt;/sub&gt;exp(−a&lt;sub&gt;i&lt;/sub&gt; r&lt;sup&gt;2&lt;/sup&gt;) &gt; is used in the optimization as the basic guide in literature, but “energy fit,” that is, minimizing energy integral &lt; &lt;i&gt;P&lt;/i&gt;(Z,r) ∑&lt;sub&gt;i&lt;/sub&gt;A&lt;sub&gt;i&lt;/sub&gt;exp(−a&lt;sub&gt;i&lt;/sub&gt; (Z r/n)&lt;sup&gt;2&lt;/sup&gt;) |[h]| P(Z,r) ∑&lt;sub&gt;i&lt;/sub&gt;A&lt;sub&gt;i&lt;/sub&gt;exp(−a&lt;sub&gt;i&lt;/sub&gt; (Z r/n)&lt;sup&gt;2&lt;/sup&gt;) &gt; ≈ − Z&lt;sup&gt;2&lt;/sup&gt;(2n&lt;sup&gt;2&lt;/sup&gt;), which mimics the shape and energy of the true wave function with the help of the one-electron Hamiltonian operator, [h]. For this, a “variation-like” property is also discussed for excited states (2s, 2p, 3s, …); that is, besides relation “≈” the relation “≥” also holds in the previous expression. The optimizations ","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 4","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-02-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146217029","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 Design of a New Byproduct Free XLPE-Based Insulation Functional Network Based on Click Chemistry: A Viable Alternative to Peroxide Cross-Linking","authors":"Yang Du,&nbsp;Wei Han,&nbsp;Hui Zhang,&nbsp;Xia Du,&nbsp;Jun You,&nbsp;Yan Shang,&nbsp;Xuan Wang,&nbsp;Qingguo Chen,&nbsp;Zesheng Li","doi":"10.1002/qua.70159","DOIUrl":"https://doi.org/10.1002/qua.70159","url":null,"abstract":"<div>\u0000 \u0000 <p>The cross-linked polyethylene (XLPE) is usually applied in high-voltage direct-current power cable insulation. The electrical conductivity of the insulation material can be increased by the byproducts based on dicumyl peroxide (DCP) process. A new functional structure was designed to prepare XLPE-based insulation materials without byproducts and the reaction mechanism and process were theoretically studied. The reaction potential energy information is obtained at B3LYP/6-311 + G(<i>d,p</i>) level. Results demonstrate that the 3,5-disubstituted acetophenone epoxy-g-Ap-g-epoxy can be used as dual-functional additives of voltage stabilizer and cross-linker. The cross-linking reactivity on the three attacking patterns of nucleophilic reagent is in order of <span></span>CH<span></span> site by O on carbonyl groups &gt; <span></span>CH₂<span></span> site by O on carbonyl groups &gt; <span></span>CH₂<span></span> site by O on hydroxyl groups. The byproducts-free dual-functional structure design of XLPE-based insulation PE-g-Ap-g-PE opens up the possibility to replace DCP cross-linking and would be beneficial to further design thermoplastic insulation materials.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 4","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146136124","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}