Computational and Theoretical Chemistry最新文献_第7页

Bridge inter-level coupling strength dependence of the electron transfer in multiple peptide-bridges mediated donor-acceptor complexes via the Superexchange mechanism 通过超交换机制，多肽桥介导的给受体复合物中电子转移的桥间耦合强度依赖性

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-12-16 DOI: 10.1016/j.comptc.2025.115638

Xiumei Chu , Wenjuan Zhu

{"title":"Bridge inter-level coupling strength dependence of the electron transfer in multiple peptide-bridges mediated donor-acceptor complexes via the Superexchange mechanism","authors":"Xiumei Chu , Wenjuan Zhu","doi":"10.1016/j.comptc.2025.115638","DOIUrl":"10.1016/j.comptc.2025.115638","url":null,"abstract":"<div><div>The bridge inter-level coupling strength dependence of the electron transfer in multiple peptide-bridges mediated donor-acceptor complexes via the superexchange mechanism is examined through the quasi-adiabatic propagator path integral algorithm in this work. It is proven that the superexchange mechanism of electron transfer in the these complexes could be maintained by adjusting the inter-bridge coupling strength when the bridge-site number increased from two to six. Especially, keeping the same bridge energy as DB<sub>1</sub>A and DB<sub>2</sub>A, when the bridge inter-level coupling in DB<sub>3</sub>A or DB<sub>4</sub>A complexes is enhanced, the energy diffusion inside them is only affected, as a result of which the dephasing rates show a tendency to decrease gradually and tends to level off, meanwhile the relaxation rates climb up gradually and attain a maximum value. Therefore, in multi-peptide-bridge complexes, it could regulate the inter-bridge coupling in DB<sub>n</sub>A system to maintain the superexchange mechanism and accelerate the electron transfer rates.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115638"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145796685","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}

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Towards structure-property prediction in DyF3 nanoclusters DyF3纳米团簇结构-性能预测研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2026-01-02 DOI: 10.1016/j.comptc.2026.115657

Regina M. Burganova , Zafari Umar , Ilya V. Chepkasov , Hayk Zakaryan , Irina I. Piyanzina

{"title":"Towards structure-property prediction in DyF3 nanoclusters","authors":"Regina M. Burganova , Zafari Umar , Ilya V. Chepkasov , Hayk Zakaryan , Irina I. Piyanzina","doi":"10.1016/j.comptc.2026.115657","DOIUrl":"10.1016/j.comptc.2026.115657","url":null,"abstract":"<div><div>Rare-earth trifluoride nanoparticles attract increasing attention due to their potential use in biomedical applications and spintronics, where understanding the correlation between structure and magnetic properties is crucial. However, experimental determination of these properties at the nanoscale remains challenging. In this work, the structures and magnetic characteristics of (DyF<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>)<span><math><msub><mrow></mrow><mrow><mi>n</mi></mrow></msub></math></span> (<span><math><mrow><mi>n</mi><mo>=</mo><mn>1</mn></mrow></math></span>–10) nanoclusters were predicted and analyzed using an evolutionary algorithm combined with density functional theory. This study reveals how nanoclusters evolve structurally from symmetric monomers (C<span><math><msub><mrow></mrow><mrow><mn>3</mn><mi>v</mi></mrow></msub></math></span>) to less symmetric larger clusters (C<sub>1</sub>), with Dy-F bonds (2.02–2.96Å), Dy-Dy distances (3.43–8.42Å), and coordination numbers increasing from 3 to 8. Notably, magnetic moments grow with size, peaking near <span><math><mrow><mo>≈</mo><mn>45</mn><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></mrow></math></span> at <span><math><mrow><mi>n</mi><mo>=</mo><mn>10</mn></mrow></math></span>, while spin compensation emerges at <span><math><mrow><mi>n</mi><mo>=</mo><mn>7</mn></mrow></math></span>. Incorporating spin–orbit coupling highlights significant magnetic anisotropy energies up to 245meV. Additionally, solvent effects provide substantial stabilization (<span><math><mrow><mo>−</mo><mn>2</mn><mo>.</mo><mn>8</mn></mrow></math></span> to <span><math><mrow><mo>−</mo><mn>8</mn><mo>.</mo><mn>2</mn></mrow></math></span> eV). These findings uniquely link structural changes to size-dependent magnetic properties, advancing predictive design of rare-earth fluoride nanomaterials.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115657"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145938348","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}

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Revealing the crucial role of dissociated product NO2 in RDX catalyzed by metal oxides: A combined DFT and experimental study 揭示解离产物NO2在金属氧化物催化RDX中的关键作用：DFT和实验相结合的研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-12-26 DOI: 10.1016/j.comptc.2025.115645

Xiurong Yang , Jia Dang , Chi Zhang , Bo Liu , Haixia Ma

引用次数: 0

CO oxidation on noble-metal-free niobium‑nickel monoxide anion under NO/CO Co-adsorption NO/CO共吸附下无贵金属铌镍阴离子上的CO氧化

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-12-29 DOI: 10.1016/j.comptc.2025.115651

Jumei Zhang , Ziheng Zhang , Menghan Zhao , Weiwei Chen , Jiao Wang , Jinghan Zou , Xiangtao Kong , Hua Xie , Hongjin Qiao

{"title":"CO oxidation on noble-metal-free niobium‑nickel monoxide anion under NO/CO Co-adsorption","authors":"Jumei Zhang , Ziheng Zhang , Menghan Zhao , Weiwei Chen , Jiao Wang , Jinghan Zou , Xiangtao Kong , Hua Xie , Hongjin Qiao","doi":"10.1016/j.comptc.2025.115651","DOIUrl":"10.1016/j.comptc.2025.115651","url":null,"abstract":"<div><div>Carbon monoxide (CO) oxidation is pivotal for exhaust-gas purification. Ambient co-adsorbates nitrogen monoxide (NO) can significantly affect CO oxidation. Herein, a series of NbNiO(NO)(CO)<sub><em>n</em></sub><sup>−</sup> (<em>n</em> = 1–6) clusters were investigated by density functional theory. A bridging-O structure is most favorable for <em>n</em> = 1–3, then a terminal-O structure becomes favored for <em>n</em> = 4–5, and finally a CO<sub>2</sub>-tagged structure is most favorable for <em>n</em> = 6. NO preferentially adsorbs at niobium (Nb) site, promoting CO oxidation by mediating the Nb<img>O interactions. During the consecutive CO adsorption, NO acts as an electron donor, and the metal centers display complementary electron transfer behavior: Nb acts as an electron acceptor for <em>n</em> ≤ 3, then switches to an electron donor at <em>n</em> = 4–5, and finally acts as an electron acceptor at <em>n</em> = 6, whereas nickel (Ni) exhibits the opposite trend. These findings provide atomistic insights into CO oxidation over heteronuclear metal oxides under co-adsorption conditions.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115651"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880313","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}

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Interactions between carbon nanotubes and pulmonary surfactant proteins: the role of interfacial water molecules 碳纳米管与肺表面活性剂蛋白之间的相互作用：界面水分子的作用

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-12-26 DOI: 10.1016/j.comptc.2025.115646

Bhushan Dharmadhikari , Peiqiao Wu , Prabir Patra

{"title":"Interactions between carbon nanotubes and pulmonary surfactant proteins: the role of interfacial water molecules","authors":"Bhushan Dharmadhikari , Peiqiao Wu , Prabir Patra","doi":"10.1016/j.comptc.2025.115646","DOIUrl":"10.1016/j.comptc.2025.115646","url":null,"abstract":"<div><div>Understanding the molecular interactions between proteins and carbon nanotubes (CNTs) is critical for optimizing the function and stability of protein-CNT interfaces. In this work, we use all-atom molecular dynamics simulations to examine how SP-B and SP-C adsorb onto an armchair (6,6) single-walled carbon nanotube (SWCNT) and how interfacial water influences this process. The two proteins follow distinct adsorption pathways: SP-B reaches stable contact with the nanotube within ∼2.5 ns, whereas SP-C requires ∼15 ns. Residue-level analysis shows that SP-B engages the surface through localized interactions, including π–π stacking involving its N-terminal phenylalanine (PHE-SWCNT), whereas SP-C forms more extended hydrophobic contacts along its longer α-helix, including CH–π interactions involving aliphatic and proline side chains with the SWCNT surface. The hydration environment also differs significantly. SP-B maintains a relatively stable hydration shell and forms more frequent protein-water hydrogen bonds, whereas SP-C exhibits intermittent “dry” interfacial states as it spreads over the nanotube. These dehydration events correlate with a secondary stabilization in its van der Waals interaction energy later in the trajectory. Taken together, the results show that the intrinsic structural features of SP-B and SP-C give rise to different adsorption dynamics and interfacial hydration responses. These findings help clarify how the molecular environment governs protein behavior at the nanoscale, informing the development of more effective protein-CNT biosensors.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115646"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880314","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}

引用次数: 0

Tuning of π-spacer engineering in D–π–A organic dyes for dye-sensitized solar cells: DFT/TD-DFT insights into enhanced optoelectronic and charge-transport properties 用于染料敏化太阳能电池的D -π-A有机染料中π-间隔层工程的调谐：DFT/TD-DFT对增强光电和电荷输运性质的见解

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-12-29 DOI: 10.1016/j.comptc.2025.115643

Ananta Panigrahi, Prabhat K. Sahu

{"title":"Tuning of π-spacer engineering in D–π–A organic dyes for dye-sensitized solar cells: DFT/TD-DFT insights into enhanced optoelectronic and charge-transport properties","authors":"Ananta Panigrahi, Prabhat K. Sahu","doi":"10.1016/j.comptc.2025.115643","DOIUrl":"10.1016/j.comptc.2025.115643","url":null,"abstract":"<div><div>This study presents a series of novel D–π–A organic dyes (1 A–4H) designed for dye-sensitized solar cells (DSSCs) using DFT and TD-DFT at 6–31 + G* level. Incorporating donor groups (amino, dimethylamine, methoxy, diphenylamine), fused thiophene and Thiazolo[5,4-d] thiazole π-spacers, and acceptors like –NO₂, –CN, and cyanoacrylic acid (CAA), the dyes are analyzed for optoelectronic performance. CAA-based dyes show enhanced intramolecular charge transfer, red-shifted absorption, and higher molar extinction coefficients. Dyes 1F, 1H, 4F, and 4H exhibit broader absorption bands, higher light-harvesting efficiency (up to 96.17 %), lower chemical hardness, and stronger electron injection driving force. Their large vertical dipole moments and increased conduction band electron population support superior photovoltaic performance. The computed results also support with favourable ionization energy, electron affinity, and reorganization energies. These findings highlight 1F, 1H, 4F, and 4H dyes for high-efficiency DSSC applications, warranting further experimental validation.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115643"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880323","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}

引用次数: 0

Hydrogen storage in second-row transition metal-decorated phosphorene nanoflakes: A DFT investigation 第二行过渡金属修饰磷烯纳米片中的储氢：DFT研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2026-01-01 DOI: 10.1016/j.comptc.2025.115656

Cesar Gabriel Vera de la Garza, Wilmer Esteban Vallejo Narvaez. Serguei Fomine

{"title":"Hydrogen storage in second-row transition metal-decorated phosphorene nanoflakes: A DFT investigation","authors":"Cesar Gabriel Vera de la Garza, Wilmer Esteban Vallejo Narvaez. Serguei Fomine","doi":"10.1016/j.comptc.2025.115656","DOIUrl":"10.1016/j.comptc.2025.115656","url":null,"abstract":"<div><div>The hydrogen storage capacity of second-row transition-metal-decorated phosphorene nanoflakes (NFs) was investigated theoretically using the wB97M-D4/def2-TZVP(−f) level of theory. All second-row transition metals were found to form stable complexes with the phosphorene NFs. Among the series, NFs decorated with Mo, W, and Nb formed exergonic complexes with molecular hydrogen, with each metal atom capable of binding up to three H₂ molecules. The calculated Gibbs free binding energies ranged from −24.34 kcal/mol for the P–W–H<sub>2</sub> complex to 22.94 kcal/mol for the P–Y–H<sub>2</sub> complex. These complexes form without a significant activation energy barrier and involve partial dissociation of the H<img>H bond. In specific cases, such as with W, Nb, and Mo, the binding mechanism involves hydride formation. Ab initio molecular dynamics simulations revealed a dynamic equilibrium between physisorption and chemisorption of H<sub>2</sub> molecules. The theoretical highest hydrogen storage capacities, approximately 2.73–2.77 wt%, were exhibited by Mo, W, and Nb.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115656"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880327","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}

引用次数: 0

Electronic spectra simulations of selected d6 NHC-metal complexes for photosensors applications 用于光传感器的d6 nhc -金属配合物的电子光谱模拟

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-11-26 DOI: 10.1016/j.comptc.2025.115607

Amanda D. Torres, Ricardo R. Oliveira, Alexandre B. Rocha

引用次数: 0

Saturation of magnetic exchange coupling with increasing cumulene coupler length in diarylmethyl diradicals 二芳基甲基二自由基中随累积烯偶联剂长度增加磁交换偶联的饱和

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-12-10 DOI: 10.1016/j.comptc.2025.115631

Muskan , Chumuiria Debbarma , Anirban Misra , Suranjan Shil

引用次数: 0

Correlation between the enthalpy of formation of gaseous atoms from elemental substances and the bond dissociation energy of homonuclear diatomic molecules: Exploratory perspectives on alternative classification schemes for chemical elements 元素物质形成气态原子的焓与同核双原子分子的键解离能之间的关系：对化学元素分类方案的探索

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-11-29 DOI: 10.1016/j.comptc.2025.115604

Marco Aurélio Cebim

{"title":"Correlation between the enthalpy of formation of gaseous atoms from elemental substances and the bond dissociation energy of homonuclear diatomic molecules: Exploratory perspectives on alternative classification schemes for chemical elements","authors":"Marco Aurélio Cebim","doi":"10.1016/j.comptc.2025.115604","DOIUrl":"10.1016/j.comptc.2025.115604","url":null,"abstract":"<div><div>This study introduces a novel framework for classifying chemical elements grounded in the correlation of energetic parameters associated with chemical bonding in elemental substances under standard conditions. The enthalpy of formation of gaseous atoms (<span><math><msub><mo>∆</mo><mi>f</mi></msub><msup><mi>H</mi><mi>o</mi></msup></math></span>) and the bond dissociation energy (<span><math><mi>BDE</mi></math></span>) are employed to define a dimensionless quantity (<span><math><mi>β</mi><mo>=</mo><msub><mo>∆</mo><mi>f</mi></msub><msup><mi>H</mi><mi>o</mi></msup><mo>/</mo><mi>BDE</mi></math></span>). This parameter reflects the tendency of elements to form simple neutral molecules of the type <span><math><msub><mi>X</mi><mi>n</mi></msub></math></span>. Representative <span><math><mi>β</mi></math></span> values and other relevant properties are discussed throughout the manuscript. The chemical elements were represented in a scatter plot of <span><math><msub><mo>∆</mo><mi>f</mi></msub><msup><mi>H</mi><mi>o</mi></msup></math></span> as a function of <span><math><mi>BDE</mi></math></span>, in which a wide separation between metals and nonmetals (and noble gases) is observed, with metalloids distributed between these two types of elements. Finally, a scatter plot is proposed relating the <span><math><mi>β</mi></math></span> parameter and electronegativity, in which the chemical elements appear grouped as metals, metalloids, and nonmetals without apparent ambiguity.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115604"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145691182","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}

引用次数: 0