Computational and Theoretical Chemistry最新文献

{"title":"Accelerating the discovery of ionic liquids for zinc electrochemical applications","authors":"Alireza Mashayekhi","doi":"10.1016/j.comptc.2025.115340","DOIUrl":"10.1016/j.comptc.2025.115340","url":null,"abstract":"<div><div>This paper discusses the combined use of deep neural networks (DNN), and variational autoencoders (VAE) for predicting key ionic liquids (IL) properties, and for generating new anion and cation pairs for potential electrolytes. Predictive models were trained using datasets of IL molecular fingerprints to forecast critical properties such as melting and decomposition temperatures. A VAE was effectively utilized to generate chemically plausible combinations of anions and cations, aiming to discover new IL electrolytes suitable for operation at room temperature. Transfer learning further refined these models, enhancing prediction accuracy specifically for zinc electrochemical applications. The resulting predictive models showed strong performance, achieving R² values exceeding 0.97 for both melting point and decomposition temperature predictions across multiple datasets. Several of the newly proposed ILs were validated through existing literature, underscoring their practical relevance. This combined approach efficiently bridges computational predictions with practical electrolyte development, enhancing the development of zinc battery technologies.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1251 ","pages":"Article 115340"},"PeriodicalIF":3.0,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144480927","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":"Exploring the impact of metal doping on drug delivery efficiency in g-C₃N₄ systems","authors":"Nahed H. Teleb ,&nbsp;Mahmoud A.S. Sakr ,&nbsp;Omar H. Abd-Elkader ,&nbsp;Hazem Abdelsalam ,&nbsp;Qinfang Zhang","doi":"10.1016/j.comptc.2025.115338","DOIUrl":"10.1016/j.comptc.2025.115338","url":null,"abstract":"<div><div>This study investigates metal doping's impact on g-C₃N₄’s structural, electronic, and drug delivery properties. Using computational methods, we examine adsorption behaviour, electronic modifications, and release kinetics of metal-doped g-C₃N₄ with anticancer drugs thioguanine and cisplatin. Metal doping alters electronic structure, enhancing drug-carrier interactions and enabling controlled release. This work is novel in its comprehensive computational evaluation of multiple dopants within the g-C₃N₄ framework for drug delivery applications—an area that remains largely unexplored. Adsorption energies show strong binding for Ca/Mg-doped systems, favouring drug retention, while Al/Cu doping yields weaker adsorption for targeted release. Aqueous simulations demonstrate solvation weakens adsorption, promoting drug desorption and bioavailability. NCI and NBO analyses reveal doping affects non-covalent interactions, charge redistribution, and orbital hybridization, optimizing drug loading/release. These findings establish metal-doped g-C₃N₄ as a tuneable platform for controlled drug delivery in cancer therapy.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1251 ","pages":"Article 115338"},"PeriodicalIF":3.0,"publicationDate":"2025-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144365660","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":"Predicting thermally-stable fluids for vanadium flow battery based on conductor-like screening model for realistic solvation (COSMO-RS) theory","authors":"Jingrui Xiang ,&nbsp;Xiaosong Zhang ,&nbsp;Muxing Zhang ,&nbsp;Qiang Li","doi":"10.1016/j.comptc.2025.115337","DOIUrl":"10.1016/j.comptc.2025.115337","url":null,"abstract":"<div><div>All vanadium redox flow batteries (VRFBs) are emerging as a viable option for large-scale energy storage, given their long lifespan, and high energy efficiency. However, optimizing the thermal stability and solubility of vanadium electrolytes remains a critical challenge, particularly under extreme temperature conditions. In this study, the conductor-like screening model for real solvents (COSMO-RS) was employed to computationally predict the thermal stability and solubility of vanadium electrolytes. Fifteen common ions, including sulfate, nitrate, and chloride, were predicted for their potential to enhance electrolyte performance. The computational results revealed that nitrate ions significantly improve thermal stability, while zinc ions offer better solubility at lower concentrations. Additionally, a range of additives was evaluated, and compounds such as zinc nitrate (Zn(NO₃)₂) and magnesium nitrate (Mg(NO₃)₂) were identified as promising candidates, increasing solubility at the temperature range from 20 °C to 70 °C. These findings demonstrated the effectiveness of COSMO-RS as a high-throughput prediction method for the development of advanced VRFB electrolytes, offering a cost-effective and time-efficient approach to optimize flow battery performance under varying environmental conditions.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1251 ","pages":"Article 115337"},"PeriodicalIF":3.0,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144338676","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":"Sequential bond energies, electrostatic interactions, structures and end-on σ-donation in H+∙N21−3 clusters: Theoretical study","authors":"Jamal N. Dawoud ,&nbsp;Mohammed I. Alomari ,&nbsp;Taher S. Ababneh","doi":"10.1016/j.comptc.2025.115336","DOIUrl":"10.1016/j.comptc.2025.115336","url":null,"abstract":"<div><div>The structures and binding energies have been determined and examined at the level of the MP2/aug-cc-pVTZ method of calculations. These data indicate that a linear configuration is obtained for the mono- and di-ligated complexes, whereas a tee-shaped structure is determined for the <span><math><msup><mi>H</mi><mo>+</mo></msup><mo>∙</mo><msub><mfenced><msub><mi>N</mi><mn>2</mn></msub></mfenced><mn>3</mn></msub><mspace></mspace></math></span>complex. The binding energy in these complexes increases with the number of N₂ ligands in the complex. The sequential bond dissociation energy was found to follow the trend: <span><math><msup><mi>H</mi><mo>+</mo></msup><mo>∙</mo><msub><mi>N</mi><mn>2</mn></msub><mo>&gt;</mo><msup><mi>H</mi><mo>+</mo></msup><mo>∙</mo><msub><mfenced><msub><mi>N</mi><mn>2</mn></msub></mfenced><mn>2</mn></msub><mo>&gt;</mo><msup><mi>H</mi><mo>+</mo></msup><mo>∙</mo><msub><mfenced><msub><mi>N</mi><mn>2</mn></msub></mfenced><mn>3</mn></msub></math></span>. This trend is in good agreement with the variation detected in the ion⋅⋅⋅quadrupole interaction. Our results show that these complexes are an example of covalently end-on-bonded N₂ adducts with H⁺ ions.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1251 ","pages":"Article 115336"},"PeriodicalIF":3.0,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144365760","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 chemical study of the influence of intermolecular interactions on the structure of 1-halosilatranes in crystals","authors":"Elena F. Belogolova","doi":"10.1016/j.comptc.2025.115307","DOIUrl":"10.1016/j.comptc.2025.115307","url":null,"abstract":"<div><div>The influence of the molecular environment on the structure of 1-chloro- and 1-fluorosilatrane in crystals was studied by quantum-chemistry methods using various cluster models. The most realistic models of the 1-chlorosilatrane environment in crystals were found to be the clusters with explicitly defined its nearest neighbors in the crystal lattice, calculated in a polar medium. Modeling of intermolecular interactions between 1-chlorosilatrane and its environment showed that the presence of acetonitrile molecules in the crystal lattice of this compound can be neglected when considering its structural features. Non-covalent interaction analysis showed that only very weak van der Waals attraction acts between the central 1-chlorosilatrane molecule and its surroundings in crystals. A large contraction of the Si ← N bond (by ∼0.3 Å) during the transition from the gas phase to the crystal does not result in a change of its nature. The results obtained confirm the shorter Si ← N distance in 1-chlorosilatrane compared to that in 1-fluorosilatrane in the solid phase.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1251 ","pages":"Article 115307"},"PeriodicalIF":3.0,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144329889","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":"Study of optical and nonlinear optical properties of symmetric/asymmetric benzo[d]oxazole derivatives under gas and solvent solute interaction models","authors":"Shabbir Muhammad ,&nbsp;Sameena ,&nbsp;Tazeem Fatima ,&nbsp;Shamsa Bibi ,&nbsp;Shafiq urRehman ,&nbsp;Abdullah G. Al-Sehemi ,&nbsp;Aijaz Rasool Chaudhry","doi":"10.1016/j.comptc.2025.115326","DOIUrl":"10.1016/j.comptc.2025.115326","url":null,"abstract":"<div><div>The oxazole class of organic compounds exhibits remarkable versatility, offering applications across a wide array of scientific and technological domains. In this current investigation we designed eight different derivatives of the benzo[<em>d</em>]oxazole (BOZ) class with different donor and acceptor groups substitutions named <strong>BOZ-1</strong> to <strong>BOZ-8</strong>. Density functional theory (DFT) calculations are conducted, employing the M06/6-311G* level of study to determine the linear polarizability (α) and third-order NLO polarizability (&lt;γ&gt;) of the system. For <strong>BOZ-5</strong>, the isotropic linear polarizability (α_iso) and anisotropic linear polarizability (α_aniso) are calculated to be 90.52 × 10⁻²⁴ esu and 147.4 × 10⁻²⁴ esu respectively. Comparative analysis shows that <strong>BOZ-5</strong> exhibits the highest value of &lt;γ &gt; amplitude, calculated to be 2844 × 10⁻³⁶ esu. This increase in &lt;γ &gt; amplitude in <strong>BOZ-5</strong> is due to the strategic placement of (<img>N(CH₃)₂) groups in the molecule and D-π-D configuration, which leads to maximum delocalization of electrons within the molecule. To study the influence of solvents on α and &lt; γ&gt;, advanced computational approaches such as polarizable continuum model (PCM) and the conductor-like screening model (COSMO) are employed to simulate both polar and non-polar solvent environments. When modeled in the COSMO-CH₃OH environment, the α_iso and &lt; γ &gt; amplitudes of <strong>BOZ-5</strong> show values of 116.3 × 10⁻²⁴ esu and 5575 × 10⁻³⁶ esu, respectively, reflecting a notable ∼2-fold increase in &lt;γ &gt; amplitudes compared to their gas-phase counterparts. Furthermore, we performed dynamic &lt;γ &gt; response calculations to investigate the phenomenon of resonance enhancement using the dc-Kerr Effect and Electric Field-Induced Second Harmonic Generation (EFISHG) techniques. Time-dependent DFT calculations revealed that <strong>BOZ-5</strong> exhibits the highest &lt;γ &gt; amplitude (2844 × 10⁻³⁶ esu) and the lowest transition energy (3.02 eV) for the HOMO-LUMO transition among all compounds. A reduced orbital energy gap of 3.11 eV, along with electron density difference maps, molecular electrostatic potential diagrams, and density of state analysis, further supports that <strong>BOZ-5</strong> exhibits the strongest intramolecular charge transfer (ICT) properties among all the designed compounds. In the assessment of photovoltaic parameters, it becomes evident that <strong>BOZ-5</strong> stands out with the highest open circuit voltage (V_oc) value recorded at 1.65, alongside the lowest ΔG_reg value of 0.67 eV.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1251 ","pages":"Article 115326"},"PeriodicalIF":3.0,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144291105","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":"Elucidating the role of water-mediated hydrogen bonds in the ESIPT process of a reversible fluorescent probe: A TD-DFT investigation","authors":"Yifu Zhang ,&nbsp;Yihan Gao ,&nbsp;Xiaonan Wang ,&nbsp;Xiaodong Zhu ,&nbsp;Jiaan Gao ,&nbsp;Hui Li","doi":"10.1016/j.comptc.2025.115335","DOIUrl":"10.1016/j.comptc.2025.115335","url":null,"abstract":"<div><div>This investigation harnesses DFT and TD-DFT to unravel the pivotal role of water-mediated hydrogen bonding in orchestrating the ESIPT dynamics of the fluorescent probe BT-Se and its oxidized derivative BT-SeO, within PBS solvent. First, excited-state analysis of the monomers shows that intramolecular hydrogen bonds are strengthened upon photoexcitation, catalyzing ESIPT, as evidenced by infrared spectroscopy and reduced density gradient analyses. To further explore the influence of solvent interactions, we constructed water-mediated hydrogen-bonded models to analyze their excited-state properties. Potential energy curves demonstrate that increasing water molecules markedly reduces ESIPT barriers, while frontier molecular orbital analyses indicate negligible charge transfer alterations. BT-Se exhibits greater conformational twisting and charge transfer than BT-SeO, resulting in more pronounced TICT processes. These findings illuminate the synergistic interplay of intra- and intermolecular hydrogen bonds in sculpting ESIPT processes. Our research provides theoretical insights into designing advanced ESIPT-based fluorescent probes for bioimaging and sensing in aqueous environments.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1251 ","pages":"Article 115335"},"PeriodicalIF":3.0,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144307883","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":"Design and functionalization of halogenated hBN nanotubes for selective detection of halogenated volatile organic compounds: a DFT study","authors":"Hazem Abdelsalam ,&nbsp;Nahed H. Teleb ,&nbsp;Mahmoud A.S. Sakr ,&nbsp;Ghada M. Abdelrazek ,&nbsp;Omar H. Abd-Elkader ,&nbsp;Qinfang Zhang","doi":"10.1016/j.comptc.2025.115329","DOIUrl":"10.1016/j.comptc.2025.115329","url":null,"abstract":"<div><div>We investigate the selective detection of halogenated volatile organic compounds (VOCs) using hBN nanotubes through DFT calculations. Binding energy and vibrational frequency calculations, confirm the structural and dynamical stability of the nanotubes before and after halogenation. Pristine nanotubes have a 6.12 eV bandgap, reduced to 0.65 eV upon F-functionalization, as revealed by the partial density of states. The nanotubes demonstrate promising potential as VOC sensors, namely for C₆H₅Br, CCl₄, and CHF₃, with moderate adsorption energies enhanced by functionalization. Adsorption is predominantly physical, driven by van der Waals interactions, ensuring structural integrity. Cl-functionalized nanotubes exhibit faster recovery times, offering superior reusability compared to pristine and other halogenated variants. UV–vis spectra analysis reveals notable optical shifts upon VOC adsorption. These findings underscore the potential of halogenated hBN nanotubes as efficient, reusable, and optically responsive sensors for halogenated VOCs.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1251 ","pages":"Article 115329"},"PeriodicalIF":3.0,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144307881","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":"High gas-sensing performance of SF6 decomposition gases on PdSe2/MoS2 heterojunction: A DFT study","authors":"Jun He ,&nbsp;Tao Yao ,&nbsp;Yonggang Xiong ,&nbsp;Fang Xie","doi":"10.1016/j.comptc.2025.115330","DOIUrl":"10.1016/j.comptc.2025.115330","url":null,"abstract":"<div><div>Partial discharge faults in gas-insulated switchgear seriously affect the operational stability of power systems. In this paper, based on the density functional theory (DFT), the PdSe₂/MoS₂ heterojunction was theoretically constructed. The adsorption performance and gas sensing characteristics of the PdSe₂ monolayer and the heterojunction after adsorbing the decomposition products of sulfur hexafluoride (SF₆), namely H₂S, SO₂, SO₂F₂, SOF₂, and HF, were investigated using the first-principles method. The results show that incorporating MoS₂ into the PdSe₂/MoS₂ heterojunction greatly enhances the gas adsorption capacity of the monolayer, with the adsorption behavior of the SO₂ molecule transitioning from physical adsorption to chemical adsorption. Through the calculation of adsorption energy, energy gap, charge transfer, projected density of states, charge density difference, molecular orbitals, work function, and recovery time, it was found that gas molecules adsorb on the surface of PdSe₂/MoS₂ to form stable structures, and the order of adsorption ability was SO₂ &gt; SO₂F₂ &gt; SOF₂ &gt; H₂S &gt; HF. Meanwhile, the gas sensing properties of PdSe₂/MoS₂ heterojunction for gas adsorption are superior to those of intrinsic PdSe₂. Therefore, PdSe₂/MoS₂ has potential application prospects in gas sensors for detecting SF₆ decomposition gas.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1251 ","pages":"Article 115330"},"PeriodicalIF":3.0,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144298467","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":"Graphene functionalized with 2–mercaptobenzimidazole derivatives: Structural and bonding analysis on metal cation adsorption in water","authors":"Carlos Humberto Cervantes-Trujillo ,&nbsp;Diego Cortés-Arriagada ,&nbsp;Zeferino Gómez-Sandoval ,&nbsp;José Manuel Flores-Álvarez ,&nbsp;Ismael A. Aguayo-Villarreal ,&nbsp;Cintia Karina Rojas-Mayorga ,&nbsp;Liliana Martínez-Venegas ,&nbsp;Kayim Pineda-Urbina","doi":"10.1016/j.comptc.2025.115333","DOIUrl":"10.1016/j.comptc.2025.115333","url":null,"abstract":"<div><div>This study presents a comprehensive computational investigation into graphene modified with alkyl-substituted 2-mercaptobenzimidazole derivatives as tailored adsorption platforms for metal cations in water. DFT calculations, complemented by MEP and QTAIM analysis, reveal that pristine graphene exhibits moderate adsorption energies for various metal ions driven by charge transfer. Graphene modification with MBI derivatives had adsorption energies ranging from 15 to 21 kcal/mol and, in select cases, significantly enhances metal binding. Notably, the MBIM-Cu²⁺ complex displays a marked increase in adsorption energy while the G-MBIE-Pb²⁺ system demonstrates improved stability via synergistic interactions with graphene and the modifier. Detailed bonding analyses show that these interactions arise from a combination of electrostatic forces, charge transfer, and covalent bonding. These findings underscore the potential of chemically modified graphene as a selective adsorbent for heavy metals, offering valuable insights for the design of next-generation water remediation materials and advancing the molecular-level understanding of metal–graphene interactions.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1251 ","pages":"Article 115333"},"PeriodicalIF":3.0,"publicationDate":"2025-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144321156","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}