International Journal of Quantum Chemistry最新文献

{"title":"Assessing Electronic-Structure Methods for Redox Potentials of an Iron-Sulfur Cluster","authors":"Lukas Hehn,&nbsp;Peter Deglmann,&nbsp;Michael Kühn","doi":"10.1002/qua.70068","DOIUrl":"https://doi.org/10.1002/qua.70068","url":null,"abstract":"<div>\u0000 \u0000 <p>Iron-sulfur (FeS) clusters play a crucial role in biological redox processes. In this study, we evaluate the accuracy of various electronic-structure methods for calculating the redox potentials of the synthetic [Fe₄S₄(SC(CH₃)₃)₄] cluster by comparing them to experimental data. Our assessment includes a range of density functionals within broken-symmetry density functional theory (BS-DFT), the most commonly used approach for this purpose, though it has not yet been systematically compared to other methods. We also explore correlated methods such as the random phase approximation (RPA) and auxiliary-field quantum Monte Carlo (AFQMC), which are rarely applied to FeS clusters, as well as complete active space (CAS) methods combined with density matrix renormalization group (DMRG) theory and various active space constructions. Among these, BS-DFT with the hybrid functionals B3LYP, PBE0, and TPSSh showed the highest accuracy, together with RPA in combination with the approximate exchange kernel (AXK). While AFQMC demonstrated some promise, DMRG-CAS methods were significantly less accurate, likely due to inconsistencies between the active spaces within a redox pair.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 12","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144273265","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":"Oxygen Defects in Mg-Doped SrNbO3 Perovskites: Structural Insights, Electrical Behavior, and Thermal Analysis for Energy Conversion and Storage Applications","authors":"Fadiyah Antar Makin,&nbsp;Saad Tariq,&nbsp;Hussain J. Alathlawi","doi":"10.1002/qua.70071","DOIUrl":"https://doi.org/10.1002/qua.70071","url":null,"abstract":"<div>\u0000 \u0000 <p>This study employs density functional theory (DFT) to investigate the effects of Mg substitution on SrNbO₃ and its oxygen vacancy defect variants, providing a comprehensive analysis of their structural, mechanical, electronic, and thermal properties. Structural optimization, mechanical stability assessment, and enthalpy of formation calculations confirm the overall stability of the doped systems. The results reveal that Mg incorporation enhances thermal conductivity and reduces stiffness, attributed to induced anharmonicity, while preserving the metallic nature of SrNbO₃. Band structure analysis indicates that the electronic properties are predominantly governed by Nb-O p-d hybridization, with minimal direct influence from Mg doping. Furthermore, the study highlights the crucial role of oxygen vacancies in modulating transparency, demonstrating their impact on optoelectronic performance and material growth dynamics, similar to effects observed in literature-reported SrNbO₃ doped structures and oxygen variants. These findings suggest that Mg-doped SrNbO₃ holds significant potential for advanced optoelectronic applications and next-generation transparent conducting materials.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 12","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144256208","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":"Insights Into Solvent-Polarity-Related Photo-Induced Excited State Behaviors for H2BP-(OH)2DC Compound: A Theoretical Study","authors":"Junping Xiao,&nbsp;Zishan Peng,&nbsp;Ang Liu,&nbsp;Xinrui Chen","doi":"10.1002/qua.70069","DOIUrl":"https://doi.org/10.1002/qua.70069","url":null,"abstract":"<div>\u0000 \u0000 <p>Inspired by the solvent-polarity-dependent novel luminescent materials, in this work, the effects of solvent polarities on the excited-state intramolecular proton transfer (ESIPT) process of H₂BP-(OH)₂DC are systematically investigated, based on DFT and TDDFT methodologies. We mainly focus on elucidating the ESDPT mechanism in H₂BP-(OH)₂DC compound. By analyzing the geometrical configurations, infrared (IR) vibrational spectra, and core-valence bifurcation (CVB) indexes, we could first verify the enhancement of intramolecular dual hydrogen bonding interactions in the first excited state. Meanwhile, we also pay attention to the HOMO and LUMO orbitals to check the effects of charge redistribution on facilitating the ESIPT/ESDPT process. The potential energy surfaces (PESs) are also scanned to confirm the stepwise ESDPT mechanism for H₂BP-(OH)₂DC system. We further propose that the increase of solvent polarity can promote the process of the step-by-step ESDPT reaction processes for H₂BP-(OH)₂DC fluorophore dependent on the computational potential energy barriers for H₂BP-(OH)₂DC in cyclohexane, chloroform, and acetonitrile solvents.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 12","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144244726","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":"HfSe2 Monolayer as a Two-Dimensional Anode Material for Magnesium-Ion Batteries: First-Principles Study","authors":"Ning Liu,&nbsp;Xiaokun Li","doi":"10.1002/qua.70070","DOIUrl":"https://doi.org/10.1002/qua.70070","url":null,"abstract":"<div>\u0000 \u0000 <p>The advancement of magnesium ion batteries necessitates the exploration of novel high-capacity anode materials. This research examines the viability of HfSe₂ monolayers as a potential anode material for magnesium ion batteries, utilizing first-principles calculations. The findings indicate that HfSe₂ demonstrates substantial electrical conductivity as an electrode material, with its electronic conductivity remaining unaffected by applied strain. Additionally, a low diffusion barrier of 0.071 eV contributes to its high rate performance. Notably, HfSe₂ possesses a significant theoretical capacity of 480.735 mAh/g, accompanied by a relatively low open circuit voltage of 0.203 V. These results provide insights into the magnesium storage mechanism of HfSe₂ monolayers and inform the design of magnesium ion batteries.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 12","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144244731","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":"Correction to “Physical Mechanisms of Linear and Nonlinear Spectra of All-Benzene Catenane and Trefoil Knots Based on the First Principle”","authors":"","doi":"10.1002/qua.70055","DOIUrl":"https://doi.org/10.1002/qua.70055","url":null,"abstract":"<p>Z. Yang, X. Gai, C. Fan, W. Ren, and J. Wang, “Physical Mechanisms of Linear and Nonlinear Spectra of All-Benzene Catenane and Trefoil Knots Based on the First Principle,” <i>International Journal of Quantum Chemistry</i> 125 (2025): e70033.</p><p>The correct last name of the co-corresponding author of this paper is “Ren”. In the original version it was misspelled as “Ran”.</p><p>We apologize for this error.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 12","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-06-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.70055","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144244529","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":"Tunable Tansparency in Qubit-Embedded Coupled-Cavities With Photothermal Effect","authors":"Ning Li,&nbsp;Wenxing Yang,&nbsp;Chunchao Yu,&nbsp;Fang Chen,&nbsp;Hai Huang,&nbsp;Lihui Sun,&nbsp;Huafeng Zhang,&nbsp;Boyun Wang","doi":"10.1002/qua.70065","DOIUrl":"https://doi.org/10.1002/qua.70065","url":null,"abstract":"<div>\u0000 \u0000 <p>The properties of the output probe field in a qubit-embedded system containing two coupled cavities are investigated theoretically. A strong pump field and a weak probe field drive the left cavity. The right cavity couples the mechanical oscillator through the photothermal effect. Simultaneously, a qubit couples the right cavity and the mechanical oscillator through Jaynes-Cummings coupling. Coupled-resonator induced transparency (CRIT) is realized in the bare coupled cavities firstly. When considering the photothermal effect, photothermally induced transparency (PTIT) can also be achieved. Further, when a qubit is inserted, the qubit-assisted induced transparency (QIT) is demonstrated. Tunable optical response, along with slow-fast light at different frequencies, is shown by adjusting the system coupling strengths and frequency detunings. Especially, we demonstrate the group delay in the PTIT can also be manipulated by the photon tunneling between the double cavities.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 12","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144232458","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":"Ab Initio Study of Novel Quaternary Heusler LiTiRhZ (Z = Si, Ge, Sn) Compounds for Thermoelectric Application","authors":"Bhoopendra Kumar Dewangan,&nbsp;Lokanksha Suktel,&nbsp;Sapan Mohan Saini","doi":"10.1002/qua.70067","DOIUrl":"https://doi.org/10.1002/qua.70067","url":null,"abstract":"<div>\u0000 \u0000 <p>Quaternary Heusler LiTiRhZ (Z = Si, Ge, Sn) compounds are investigated for mechanical and thermodynamic stability and their suitability as potential thermoelectric materials in a high-temperature range. The density functional theory and Boltzmann transport equations have been used for the calculations of structural, electronic, phonon dynamics, elastic, and thermoelectric properties. The compounds exhibit indirect band gaps of 1.076, 1.132, and 1.032 eV in LiTiRhZ (Z = Si, Ge, Sn), respectively, confirming their semiconducting nature. The negative formation energies and high melting points (~1800 K) suggest structural stability and experimental feasibility. Elastic and phonon calculations confirm mechanical and dynamical stability, along with ductile and anisotropic behavior. For a better understanding of thermodynamic properties, free energy, entropy, and specific heat at constant volume are also investigated up to 1000 K temperature. We obtained the increasing nature of power factor in all studied compounds, indicating the high value of figure of merit (ZT), particularly in the high-temperature region, with LiTiRhSi achieving a maximum ZT ~ 0.69 at 1000 K, showing its potential for high-temperature thermoelectric applications. The higher and stable values of ZT as compared to the other reports in the high-temperature range may provide strong support for experimental research on the studied compounds.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 12","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144232459","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":"On Some Exponential Structure Descriptors and Their Applications to Benzenoid Hydrocarbons","authors":"Prosanta Sarkar,&nbsp;Anita Pal,&nbsp;Sourav Mondal","doi":"10.1002/qua.70061","DOIUrl":"https://doi.org/10.1002/qua.70061","url":null,"abstract":"<div>\u0000 \u0000 <p>In this article, we compute exponential topological indices of benzenoid hydrocarbons using MATLAB based on their edge connectivity and investigate their correlation with several thermodynamic properties, including boiling point, entropy, enthalpy of formation, Kovats retention index, octanol–water partition coefficient, and total <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>π</mi>\u0000 </mrow>\u0000 <annotation>$$ pi $$</annotation>\u0000 </semantics></math>-electron energy. We develop both linear and quadratic models to predict these properties and demonstrate that the indices exhibit strong correlations with them. Notably, the correlation coefficients between most indices and the total <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>π</mi>\u0000 </mrow>\u0000 <annotation>$$ pi $$</annotation>\u0000 </semantics></math>-electron energy exceed 0.98. These results suggest that exponential topological indices are effective predictors of thermodynamic properties in polycyclic aromatic compounds and may aid future research on benzenoid hydrocarbons.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 11","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144190906","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 the Mechanism of Action of Bleomycin as Anticancer and Antibacterial Agent-Via Molecular Docking and Molecular Dynamics","authors":"Alev Er,&nbsp;Sefa Celik,&nbsp;Aysen E. Ozel,&nbsp;Sevim Akyuz","doi":"10.1002/qua.70064","DOIUrl":"https://doi.org/10.1002/qua.70064","url":null,"abstract":"<div>\u0000 \u0000 <p>Bleomycin (BLM) is the first-line clinical antibiotic used in the treatment of cancer. It inhibits DNA metabolism and is used in conjunction with other anticancer medications to treat various kinds of malignant tumors. This work focuses on examining more fully the bioactivity of BLM as both anticancer and antibacterial agents. Due to the structure–function relationship, the conformational study of the molecule was carried out first, and its potential conformations were identified. Afterwards, using the energy minimization feature of the YASARA structure program, the obtained lowest energy conformation of the molecule and the receptor taken from the protein databank (ligand-free) were optimized. BLM was subjected to molecular docking tests with two antibiotic-binding proteins (PDB IDs: 1ewj and 2zw7) to determine its action mechanism as a TN5 transposon inhibitor. Moreover, its binding affinities towards thymidylate kinase (TMK) (PDB ID: 4qgg) <i>Escherichia coli</i> DNA gyrase B (PDB ID: 6f86) were also evaluated to reveal its antibacterial potential. Additionally, ligand-receptor interactions were assessed via molecular dynamics (MD) process to confirm the stability of BLM docked into antibiotic binding protein (1ewj), TMK (4qgg) and <i>E. coli</i> DNA gyrase B (6f86) within 500 ns (for 1ewj and 6f86) or 200 ns of time (for 4qgg). Molecular mechanics/Poisson-Boltzmann Surface Area methods (MM/PBSA) were used to compute the binding energies through MD simulations. Dynamics cross correlation matrices (DCCM) analysis and principal component analysis (PCA) on the MD data were performed. Results have cleared the mechanism of action of BLM having anticancer and antibacterial properties.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 11","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144179212","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 Properties and Quantum Information Theoretic Measures of a Harmonically Trapped Two-Electron Quantum Dot","authors":"Santanu Mondal,&nbsp;Jayanta K. Saha,&nbsp;Amlan K. Roy","doi":"10.1002/qua.70056","DOIUrl":"https://doi.org/10.1002/qua.70056","url":null,"abstract":"&lt;div&gt;\u0000 \u0000 &lt;p&gt;Accurate estimation of structural properties is essential for understanding the behavior of atomic systems, particularly in confined environments where they display unique physical phenomena. Amongst these, the correlation energy plays a pivotal role in shaping the overall dynamics of the system. In this study, we investigate the influence of external confinement on both correlation energy and Collins' conjecture by evaluating different quantum information and quantum entanglement entropies. For this purpose, we model a two-electron quantum dot using an isotropic harmonic potential to explore these effects. Various geometrical properties are estimated to showcase the acceptability and viability of the present method. Additionally, we investigate the impact of harmonic confinement on the quantum similarity measures e.g. quantum similarity index and quantum dissimilarity between He&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mo&gt; &lt;/mo&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mo&gt;+&lt;/mo&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {}^{+} $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;(1&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;s&lt;/mi&gt;\u0000 &lt;msup&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mspace&gt;&lt;/mspace&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msup&gt;\u0000 &lt;mi&gt;S&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {s}^2mathrm{S} $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;) and He(1&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;s&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msup&gt;\u0000 &lt;msup&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mspace&gt;&lt;/mspace&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;1&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msup&gt;\u0000 &lt;mi&gt;S&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {s}^{21}mathrm{S} $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; and 1&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;s&lt;/mi&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;mi&gt;s&lt;/mi&gt;\u0000 &lt;msup&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mspace&gt;&lt;/mspace&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;1&lt;/mn&gt;\u0000 &lt;mo&gt;,&lt;/mo&gt;\u0000 &lt;mn&gt;3&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msup&gt;\u0000 &lt;mi&gt;S&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 11","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144179269","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}