Pub Date : 2026-04-01Epub Date: 2026-02-11DOI: 10.1016/j.comptc.2026.115712
Jie Yang, Jiawei Zu, Lei Xiao, Zhenyuan Yang, Xinfang Tian, Zhen Wang, Hongxu Lu
Olivine-structured LiFePO₄ (LFP) is a promising lithium-ion battery cathode but suffers from low electronic conductivity and sluggish Li+ diffusion. Herein, we propose an innovative MgTi co-doping strategy (Mg substituting Fe, Ti occupying unconventional P sites) and incorporate an ablation study design to investigate its effects via DFT + U first-principles calculations. A distinct “structural compensation effect” is revealed: Mg-induced lattice contraction counteracts Ti-driven expansion, mitigating excessive structural distortion (volume change reduced from +3.68% for Ti-monodoping to +2.51% for co-doping) while preserving the olivine framework.Ti-3d orbitals introduce mid-gap states, and Mg optimizes charge distribution, synergistically narrowing the band gap from 3.713 to 0.734 eV and reducing electron/hole effective masses by 31.4%/16.5%. Enhanced MgO ionicity weakens Li+–O electrostatic confinement, and TiO covalency promotes electron delocalization, synergistically lowering the Li+ migration barrier to 0.42–0.45 eV. This work elucidates the “electron-ion dual transport synergistic optimization” mechanism, laying a theoretical foundation for high-rate LFP cathodes.
{"title":"First-principles calculations of MgTi co-doping effects on the electronic structure of LiFePO₄","authors":"Jie Yang, Jiawei Zu, Lei Xiao, Zhenyuan Yang, Xinfang Tian, Zhen Wang, Hongxu Lu","doi":"10.1016/j.comptc.2026.115712","DOIUrl":"10.1016/j.comptc.2026.115712","url":null,"abstract":"<div><div>Olivine-structured LiFePO₄ (LFP) is a promising lithium-ion battery cathode but suffers from low electronic conductivity and sluggish Li<sup>+</sup> diffusion. Herein, we propose an innovative Mg<img>Ti co-doping strategy (Mg substituting Fe, Ti occupying unconventional P sites) and incorporate an ablation study design to investigate its effects via DFT + U first-principles calculations. A distinct “structural compensation effect” is revealed: Mg-induced lattice contraction counteracts Ti-driven expansion, mitigating excessive structural distortion (volume change reduced from +3.68% for Ti-monodoping to +2.51% for co-doping) while preserving the olivine framework.Ti-3d orbitals introduce mid-gap states, and Mg optimizes charge distribution, synergistically narrowing the band gap from 3.713 to 0.734 eV and reducing electron/hole effective masses by 31.4%/16.5%. Enhanced Mg<img>O ionicity weakens Li<sup>+</sup>–O electrostatic confinement, and Ti<img>O covalency promotes electron delocalization, synergistically lowering the Li<sup>+</sup> migration barrier to 0.42–0.45 eV. This work elucidates the “electron-ion dual transport synergistic optimization” mechanism, laying a theoretical foundation for high-rate LFP cathodes.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1258 ","pages":"Article 115712"},"PeriodicalIF":3.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185875","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}
Pub Date : 2026-04-01Epub Date: 2026-02-02DOI: 10.1016/j.comptc.2026.115708
Yuan Chongjun , Muhammad Alif Mohammad Latif , Mohd Basyaruddin Abdul Rahman , Bimo A. Tejo
Dengue fever remains a major global health challenge due to the lack of effective antiviral drugs and the limited efficacy of available vaccines. The dengue virus NS3 protease plays a vital role in viral replication and is highly conserved across serotypes, making it an attractive drug target. In this study, we first used RFantibody, an Artificial intelligence (AI)-driven framework for single-domain antibody design, to generate 100 nanobody candidates targeting the catalytic triad (His51, Asp75, Ser135) of the NS3 protease. The binding affinities of these complexes were predicted using PRODIGY. Based on the results, the top-six ranking nanobody–protease complexes were selected for further evaluation, five of which successfully underwent 100-ns molecular dynamics simulations using GROMACS. Analyses of stability, compactness, and hydrogen bonding showed that most designed nanobody complexes maintained stable conformations and formed more hydrogen bonds than the reference NS3–aprotinin complex. Binding free energy calculations using the MM/GBSA method confirmed that several designed nanobodies—particularly complexes 16, 40, and 78—exhibited much stronger binding energies (approximately −50 kJ/mol) than the reference complex. Per-residue energy decomposition and alanine scanning identified key residues in the complementarity-determining regions (CDRs), especially in CDR3, that contributed significantly to binding through hydrophobic and hydrogen bond interactions. Overall, our results demonstrate that combining AI-driven nanobody design with molecular simulations can effectively identify high-affinity inhibitors targeting the dengue virus NS3 protease, providing a promising strategy for developing novel antiviral therapeutics.
{"title":"Integrating RFantibody and molecular dynamics to discover high-affinity Nanobody inhibitors targeting dengue virus NS3 protease","authors":"Yuan Chongjun , Muhammad Alif Mohammad Latif , Mohd Basyaruddin Abdul Rahman , Bimo A. Tejo","doi":"10.1016/j.comptc.2026.115708","DOIUrl":"10.1016/j.comptc.2026.115708","url":null,"abstract":"<div><div>Dengue fever remains a major global health challenge due to the lack of effective antiviral drugs and the limited efficacy of available vaccines. The dengue virus NS3 protease plays a vital role in viral replication and is highly conserved across serotypes, making it an attractive drug target. In this study, we first used RFantibody, an Artificial intelligence (AI)-driven framework for single-domain antibody design, to generate 100 nanobody candidates targeting the catalytic triad (His51, Asp75, Ser135) of the NS3 protease. The binding affinities of these complexes were predicted using PRODIGY. Based on the results, the top-six ranking nanobody–protease complexes were selected for further evaluation, five of which successfully underwent 100-ns molecular dynamics simulations using GROMACS. Analyses of stability, compactness, and hydrogen bonding showed that most designed nanobody complexes maintained stable conformations and formed more hydrogen bonds than the reference NS3–aprotinin complex. Binding free energy calculations using the MM/GBSA method confirmed that several designed nanobodies—particularly complexes 16, 40, and 78—exhibited much stronger binding energies (approximately −50 kJ/mol) than the reference complex. Per-residue energy decomposition and alanine scanning identified key residues in the complementarity-determining regions (CDRs), especially in CDR3, that contributed significantly to binding through hydrophobic and hydrogen bond interactions. Overall, our results demonstrate that combining AI-driven nanobody design with molecular simulations can effectively identify high-affinity inhibitors targeting the dengue virus NS3 protease, providing a promising strategy for developing novel antiviral therapeutics.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1258 ","pages":"Article 115708"},"PeriodicalIF":3.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185525","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}
Pub Date : 2026-04-01Epub Date: 2026-01-27DOI: 10.1016/j.comptc.2026.115694
Jun Jiang , Shui-Ping Zhou , Xiang Hu , Nian Yang , Sen Xu , Xue-Hai Ju
The safety and performance of solid propellants is important in modern applications. This study employed ReaxFF molecular dynamics to simulate the impact-induced decomposition of the GAP/NG/AlH3 mixed composites. The results reveal that high-temperature hotspot initially forms in the bottom region, while the subsequent decomposition of AlH3 produces finely dispersed Al clusters whose diffusion promotes overall temperature uniformity. N2 is the earliest product. Although H2 is initially generated from AlH3, GAP ultimately becomes the dominant source, contributing 67% of the total H2 yield. Further investigations show that GAP, NG, NO, and NO2 can all effectively lower the activation energy of H2 with their potency following the order: GAP > NG > NO > NO2. Notably, the GAP/NG mixture exhibits a slight increase in the activation energy of H2 compared to the individual components, suggesting a synergistic interaction that may improve the long-term storage stability of propellant formulations.
固体推进剂的安全性和性能在现代应用中具有重要意义。本研究采用ReaxFF分子动力学模拟了GAP/NG/AlH3混合复合材料的冲击诱导分解。结果表明，高温热点最初在底部区域形成，随后AlH3的分解产生精细分散的Al团簇，其扩散促进了整体温度的均匀性。N2是最早的产物。虽然H2最初是由AlH3产生的，但GAP最终成为主要的H2来源，贡献了总H2产量的67%。进一步研究表明，GAP、NG、NO、NO2均能有效降低H2的活化能，其作用强度顺序为：GAP >； NG > NO > NO2。值得注意的是，与单个组分相比，GAP/NG混合物显示H2的活化能略有增加，这表明协同作用可能提高推进剂配方的长期储存稳定性。
{"title":"H2 release from impacted AlH3/GAP/NG and decomposition kinetics: A ReaxFF molecular dynamics simulation","authors":"Jun Jiang , Shui-Ping Zhou , Xiang Hu , Nian Yang , Sen Xu , Xue-Hai Ju","doi":"10.1016/j.comptc.2026.115694","DOIUrl":"10.1016/j.comptc.2026.115694","url":null,"abstract":"<div><div>The safety and performance of solid propellants is important in modern applications. This study employed ReaxFF molecular dynamics to simulate the impact-induced decomposition of the GAP/NG/AlH<sub>3</sub> mixed composites. The results reveal that high-temperature hotspot initially forms in the bottom region, while the subsequent decomposition of AlH<sub>3</sub> produces finely dispersed Al clusters whose diffusion promotes overall temperature uniformity. N<sub>2</sub> is the earliest product. Although H<sub>2</sub> is initially generated from AlH<sub>3</sub>, GAP ultimately becomes the dominant source, contributing 67% of the total H<sub>2</sub> yield. Further investigations show that GAP, NG, NO, and NO<sub>2</sub> can all effectively lower the activation energy of H<sub>2</sub> with their potency following the order: GAP > NG > NO > NO<sub>2</sub>. Notably, the GAP/NG mixture exhibits a slight increase in the activation energy of H<sub>2</sub> compared to the individual components, suggesting a synergistic interaction that may improve the long-term storage stability of propellant formulations.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1258 ","pages":"Article 115694"},"PeriodicalIF":3.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185876","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}
Pub Date : 2026-04-01Epub Date: 2026-01-29DOI: 10.1016/j.comptc.2026.115696
Lixia Zhu, Meilin Guo, Qi Li, Hang Yin, Ying Shi
Coherent charge transfer originates from strong electron-nuclear vibronic coupling, where specific vibrational modes resonate with electronic states. This resonance drives the periodic oscillation of the electron wave packet between donor and acceptor moieties, enabling ultrafast and efficient charge migration. The coherent charge transfer of RNA triplet code can maintain the stability of the nucleobase structure and plays an irreplaceable role in promoting the accurate expression of genetic information. Herein, the coherent charge transfer of the adenine-uracil-cytosine is investigated using ab initio and Ehrenfest dynamics. The results reveal that coherent charge transfer leads to an ultrafast oscillation of antioxidant activity with a period of 10 fs. Notably, rapid periodic oscillations of antioxidant activity stabilize the ionization potential and electron affinity that deviate from the equilibrium position. The visualization of electron-hole redistribution highlights the role of locally excited and charge-transfer states in promoting these periodic oscillations in antioxidant activity.
{"title":"Tracking the coherent charge transfer of RNA triplet code in real time:A molecular dynamics study","authors":"Lixia Zhu, Meilin Guo, Qi Li, Hang Yin, Ying Shi","doi":"10.1016/j.comptc.2026.115696","DOIUrl":"10.1016/j.comptc.2026.115696","url":null,"abstract":"<div><div>Coherent charge transfer originates from strong electron-nuclear vibronic coupling, where specific vibrational modes resonate with electronic states. This resonance drives the periodic oscillation of the electron wave packet between donor and acceptor moieties, enabling ultrafast and efficient charge migration. The coherent charge transfer of RNA triplet code can maintain the stability of the nucleobase structure and plays an irreplaceable role in promoting the accurate expression of genetic information. Herein, the coherent charge transfer of the adenine-uracil-cytosine is investigated using <em>ab initio</em> and Ehrenfest dynamics. The results reveal that coherent charge transfer leads to an ultrafast oscillation of antioxidant activity with a period of 10 fs. Notably, rapid periodic oscillations of antioxidant activity stabilize the ionization potential and electron affinity that deviate from the equilibrium position. The visualization of electron-hole redistribution highlights the role of locally excited and charge-transfer states in promoting these periodic oscillations in antioxidant activity.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1258 ","pages":"Article 115696"},"PeriodicalIF":3.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185521","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}
Pub Date : 2026-04-01Epub Date: 2026-02-02DOI: 10.1016/j.comptc.2026.115695
Jihuan Yang , Ruxue Mu , Xiaokai Guo , Rui Su , Yaogeng Li , Rui Wang , Tianlei Zhang , Xiaohui Ma
Sulfuric acid (H2SO4) and ammonium bisulfate (NH4HSO4) are major contributors to air pollution and aerosol particle formation, yet traditional hydrolysis and ammonolysis pathways of SO3 cannot fully explain their elevated atmospheric levels. Herein, Born-Oppenheimer molecular dynamics (BOMD) simulations reveal a novel water-mediated interfacial reaction between HOSO2 and NH2, which efficiently produces H2SO4 and NH4HSO4. The results show that this interfacial reaction occurs almost 100 times more rapidly than the equivalent gas-phase process, with completion times on the order of a few picoseconds. Analysis of 50 BOMD trajectories indicates that about 46% of the products are HSO4−⋯H3O+ ion pairs, while roughly 54% are HSO4−⋯NH4+ ion pairs. Notably, the pathway mediated by two water molecules exhibits the highest probability of product formation compared to those involving other numbers of water molecules. Thus, this work reveals a previously unrecognized, efficient pathway for H2SO4 and NH4HSO4 formation, providing new insights into acid rain chemistry and particle nucleation in coastal industrial environments.
{"title":"A novel rapid formation pathway for sulfuric acid and ammonium bisulfate from water-mediated interfacial reaction between HOSO2 and NH2","authors":"Jihuan Yang , Ruxue Mu , Xiaokai Guo , Rui Su , Yaogeng Li , Rui Wang , Tianlei Zhang , Xiaohui Ma","doi":"10.1016/j.comptc.2026.115695","DOIUrl":"10.1016/j.comptc.2026.115695","url":null,"abstract":"<div><div>Sulfuric acid (H<sub>2</sub>SO<sub>4</sub>) and ammonium bisulfate (NH<sub>4</sub>HSO<sub>4</sub>) are major contributors to air pollution and aerosol particle formation, yet traditional hydrolysis and ammonolysis pathways of SO<sub>3</sub> cannot fully explain their elevated atmospheric levels. Herein, Born-Oppenheimer molecular dynamics (BOMD) simulations reveal a novel water-mediated interfacial reaction between HOSO<sub>2</sub> and NH<sub>2</sub>, which efficiently produces H<sub>2</sub>SO<sub>4</sub> and NH<sub>4</sub>HSO<sub>4</sub>. The results show that this interfacial reaction occurs almost 100 times more rapidly than the equivalent gas-phase process, with completion times on the order of a few picoseconds. Analysis of 50 BOMD trajectories indicates that about 46% of the products are HSO<sub>4</sub><sup>−</sup>⋯H<sub>3</sub>O<sup>+</sup> ion pairs, while roughly 54% are HSO<sub>4</sub><sup>−</sup>⋯NH<sub>4</sub><sup>+</sup> ion pairs. Notably, the pathway mediated by two water molecules exhibits the highest probability of product formation compared to those involving other numbers of water molecules. Thus, this work reveals a previously unrecognized, efficient pathway for H<sub>2</sub>SO<sub>4</sub> and NH<sub>4</sub>HSO<sub>4</sub> formation, providing new insights into acid rain chemistry and particle nucleation in coastal industrial environments.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1258 ","pages":"Article 115695"},"PeriodicalIF":3.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185869","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}
Pub Date : 2026-04-01Epub Date: 2026-01-26DOI: 10.1016/j.comptc.2026.115691
Dongrun Tang , Jiagui Yan , Guanchao Lan , Shangbiao Feng , Yunlu Li , Lizhen Chen , Jianlong Wang
We report a molecular-engineering strategy inspired by macroscopic lantern architectures to design three novel lantern-like cage energetic molecules (L1−L3). The cage scaffold was functionalized with different substituents (-NO₂, -NH₂, -ONO₂) to tune stored chemical energy and stability. The amino group in L2 forms stable intramolecular hydrogen bonds, enhancing thermal stability and reducing impact sensitivity (h₅₀ = 25.94 cm), whereas L3, with nitrate ester groups, shows reduced stability due to uneven charge distribution. Detonation performance analysis indicates that all molecules possess densities above 1.8 g cm−3, with L3 achieving the highest detonation velocity (9329 m s−1) and pressure (41.7 GPa). Among them, L2 achieves an optimal balance between stability and energetic output, while L3 demonstrates the greatest energetic potential. These findings highlight the lantern-type cage as a promising structural motif for developing high-energy, low-sensitivity energetic materials through precise modulation of cage strain and intramolecular noncovalent interactions.
我们报告了一种受宏观灯笼结构启发的分子工程策略，设计了三种新颖的灯笼状笼状能量分子（L1−L3）。笼状支架用不同的取代基（-NO₂，-NH₂，-ONO₂）进行功能化，以调节储存的化学能和稳定性。L2中的氨基形成稳定的分子内氢键，增强热稳定性并降低冲击敏感性（h₅0 = 25.94 cm），而具有硝酸酯基的L3由于电荷分布不均匀而表现出稳定性降低。爆轰性能分析表明，所有分子的密度均在1.8 g cm−3以上，其中L3达到了最高的爆轰速度（9329 m s−1）和压力（41.7 GPa）。其中，L2在稳定性和能量输出之间达到最佳平衡，而L3表现出最大的能量潜力。这些发现强调了灯笼型笼作为一种有前途的结构基序，可以通过精确调节笼应变和分子内非共价相互作用来开发高能量、低灵敏度的含能材料。
{"title":"Lantern-inspired cage frameworks: Translating macroscopic architecture into molecular design of energetic materials","authors":"Dongrun Tang , Jiagui Yan , Guanchao Lan , Shangbiao Feng , Yunlu Li , Lizhen Chen , Jianlong Wang","doi":"10.1016/j.comptc.2026.115691","DOIUrl":"10.1016/j.comptc.2026.115691","url":null,"abstract":"<div><div>We report a molecular-engineering strategy inspired by macroscopic lantern architectures to design three novel lantern-like cage energetic molecules (<strong>L1</strong>−<strong>L3</strong>). The cage scaffold was functionalized with different substituents (-NO₂, -NH₂, -ONO₂) to tune stored chemical energy and stability. The amino group in <strong>L2</strong> forms stable intramolecular hydrogen bonds, enhancing thermal stability and reducing impact sensitivity (<em>h₅₀</em> = 25.94 cm), whereas <strong>L3</strong>, with nitrate ester groups, shows reduced stability due to uneven charge distribution. Detonation performance analysis indicates that all molecules possess densities above 1.8 g cm<sup>−3</sup>, with <strong>L3</strong> achieving the highest detonation velocity (9329 m s<sup>−1</sup>) and pressure (41.7 GPa). Among them, <strong>L2</strong> achieves an optimal balance between stability and energetic output, while <strong>L3</strong> demonstrates the greatest energetic potential. These findings highlight the lantern-type cage as a promising structural motif for developing high-energy, low-sensitivity energetic materials through precise modulation of cage strain and intramolecular noncovalent interactions.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1258 ","pages":"Article 115691"},"PeriodicalIF":3.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146057320","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}
We theoretically investigate the electronic, optical, and charge transport properties of hexa-peri-hexabenzocoronene (HBC) and its imide derivatives using DFT, TD-DFT, and dimer analyses. Pristine HBC exhibits p-type transport with an overall hole mobility of cm2V−1s−1 and a maximal anisotropic mobility along the cofacial stacking channel P of cm2V−1s−1. Imide substitution modulates conduction: meta derivatives enhance ambipolarity, ortho derivatives favor n-type transport, and para derivatives retain robust p-type mobility. Hirshfeld surface analysis and dimer interaction energies correlate supramolecular stabilization with electronic coupling, while TD-DFT predicts bathochromic shifts and reduced HOMO–LUMO gaps, demonstrating tunable optoelectronic properties.
{"title":"Tuning charge transport and optoelectronic properties of hexa-peri-hexabenzocoronene via imide substitution: A DFT study","authors":"Blaise Danwé Adjéoua Déma , Marius Bouba Ousmanou , Sali Mohammadou , Fridolin Tchangnwa Nya , Alhadji Malloum , Jeanet Conradie","doi":"10.1016/j.comptc.2026.115685","DOIUrl":"10.1016/j.comptc.2026.115685","url":null,"abstract":"<div><div>We theoretically investigate the electronic, optical, and charge transport properties of hexa-<em>peri</em>-hexabenzocoronene (HBC) and its imide derivatives using DFT, TD-DFT, and dimer analyses. Pristine HBC exhibits p-type transport with an overall hole mobility of <span><math><mrow><msub><mrow><mi>μ</mi></mrow><mrow><mi>h</mi></mrow></msub><mo>=</mo><mn>3</mn><mo>.</mo><mn>31</mn></mrow></math></span> cm<sup>2</sup>V<sup>−1</sup>s<sup>−1</sup> and a maximal anisotropic mobility along the cofacial stacking channel P<span><math><msub><mrow></mrow><mrow><mn>1</mn></mrow></msub></math></span> of <span><math><mrow><msubsup><mrow><mi>μ</mi></mrow><mrow><mi>h</mi></mrow><mrow><mi>max</mi></mrow></msubsup><mo>=</mo><mn>9</mn><mo>.</mo><mn>38</mn></mrow></math></span> cm<sup>2</sup>V<sup>−1</sup>s<sup>−1</sup>. Imide substitution modulates conduction: meta derivatives enhance ambipolarity, ortho derivatives favor n-type transport, and para derivatives retain robust p-type mobility. Hirshfeld surface analysis and dimer interaction energies correlate supramolecular stabilization with electronic coupling, while TD-DFT predicts bathochromic shifts and reduced HOMO–LUMO gaps, demonstrating tunable optoelectronic properties.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1258 ","pages":"Article 115685"},"PeriodicalIF":3.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185871","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}
Pub Date : 2026-04-01Epub Date: 2026-01-27DOI: 10.1016/j.comptc.2026.115693
Ali Kadhim Wadday , Mustafa Jawad Mezher , Dheyaa Flayih Hasan , Alaa Hamid Faisal , Mustafa M. Kadhim
Understanding how bioactive chromophores interact with graphene-based materials is essential for advancing their use in sensing, photonics, and drug-delivery systems. In this study, the adsorption behavior and interfacial electronic structure of curcumin on graphene oxide (GO) are investigated using a combined computational workflow comprising Monte Carlo sampling, density functional theory (DFT), time-dependent DFT (TD-DFT), and real-space electron-density analysis. Adsorption Locator calculations identify a single dominant minimum in which curcumin adopts a nearly parallel orientation relative to the GO surface, stabilized by cooperative π–π stacking and hydrogen-bond-assisted interactions with oxygenated surface groups. Electronic-structure analysis reveals pronounced donor–acceptor coupling at the interface, with low-energy π → π* excitations exhibiting partial charge-transfer character and a red shift upon adsorption. QTAIM and RDG/NCI analyses demonstrate that interfacial stabilization is governed predominantly by a network of closed-shell noncovalent interactions, including weak hydrogen bonds, electrostatic contacts, and dispersion interactions, which collectively anchor the chromophore within a well-defined adsorption basin. Short-timescale molecular-dynamics simulations further confirm the structural robustness of the GO–curcumin interface, as evidenced by a narrow radius-of-gyration distribution (5.4–5.9 Å) and pronounced first-shell radial distribution function peaks in the 1.0–2.5 Å range, indicating persistent short-range ordering. Overall, the results establish the GO–curcumin hybrid as a stable donor–acceptor interface with distinct structural and optical signatures, highlighting its potential for application in light-responsive sensing and photonic platforms.
{"title":"Theoretical insights into energy and charge transfer mechanisms in curcumin–nanographene hybrids: toward bio-inspired photonic and sensing applications","authors":"Ali Kadhim Wadday , Mustafa Jawad Mezher , Dheyaa Flayih Hasan , Alaa Hamid Faisal , Mustafa M. Kadhim","doi":"10.1016/j.comptc.2026.115693","DOIUrl":"10.1016/j.comptc.2026.115693","url":null,"abstract":"<div><div>Understanding how bioactive chromophores interact with graphene-based materials is essential for advancing their use in sensing, photonics, and drug-delivery systems. In this study, the adsorption behavior and interfacial electronic structure of curcumin on graphene oxide (GO) are investigated using a combined computational workflow comprising Monte Carlo sampling, density functional theory (DFT), time-dependent DFT (TD-DFT), and real-space electron-density analysis. Adsorption Locator calculations identify a single dominant minimum in which curcumin adopts a nearly parallel orientation relative to the GO surface, stabilized by cooperative π–π stacking and hydrogen-bond-assisted interactions with oxygenated surface groups. Electronic-structure analysis reveals pronounced donor–acceptor coupling at the interface, with low-energy π → π* excitations exhibiting partial charge-transfer character and a red shift upon adsorption. QTAIM and RDG/NCI analyses demonstrate that interfacial stabilization is governed predominantly by a network of closed-shell noncovalent interactions, including weak hydrogen bonds, electrostatic contacts, and dispersion interactions, which collectively anchor the chromophore within a well-defined adsorption basin. Short-timescale molecular-dynamics simulations further confirm the structural robustness of the GO–curcumin interface, as evidenced by a narrow radius-of-gyration distribution (5.4–5.9 Å) and pronounced first-shell radial distribution function peaks in the 1.0–2.5 Å range, indicating persistent short-range ordering. Overall, the results establish the GO–curcumin hybrid as a stable donor–acceptor interface with distinct structural and optical signatures, highlighting its potential for application in light-responsive sensing and photonic platforms.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1258 ","pages":"Article 115693"},"PeriodicalIF":3.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185524","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}
Air pollution poses a significant threat to environmental and human health, underscoring the urgent need for efficient and low-temperature gas-sensing materials. In this study, we investigate the interaction of harmful gases (CO2, H2S, NO2, and NO) with the discotic liquid crystal HAT6 molecule using Density Functional Theory (DFT). Geometry optimizations, adsorption energies, frontier molecular orbital analysis, global reactivity descriptors, density of states (DOS), and non-covalent interaction (NCI/RDG) analyses were carried out using the M06-2× and B3LYP functionals with the 6-311G(d,p) basis set. The results reveal distinct modulation of the electronic properties of HAT6 upon gas adsorption, with H₂S showing the strongest interaction, reflected by larger adsorption energies and pronounced changes in DOS and HOMO–LUMO distributions. RDG and NCI analyses further confirm the presence of weak dispersion-dominated interactions and localized non-covalent contacts. These findings highlight the potential of HAT6 as a promising organic sensing material capable of detecting environmentally hazardous gases at low temperatures, offering a viable alternative to traditional metal-oxide sensors.
{"title":"Interaction of environmental pollutants with HAT6 molecule: A DFT study for chemical sensing","authors":"Devendra Singh , Devesh Kumar , Kaushlendra Chaturvedi , Mirtunjai Mishra","doi":"10.1016/j.comptc.2026.115709","DOIUrl":"10.1016/j.comptc.2026.115709","url":null,"abstract":"<div><div>Air pollution poses a significant threat to environmental and human health, underscoring the urgent need for efficient and low-temperature gas-sensing materials. In this study, we investigate the interaction of harmful gases (CO<sub>2</sub>, H<sub>2</sub>S, NO<sub>2</sub>, and NO) with the discotic liquid crystal HAT6 molecule using Density Functional Theory (DFT). Geometry optimizations, adsorption energies, frontier molecular orbital analysis, global reactivity descriptors, density of states (DOS), and non-covalent interaction (NCI/RDG) analyses were carried out using the M06-2× and B3LYP functionals with the 6-311G(d,p) basis set. The results reveal distinct modulation of the electronic properties of HAT6 upon gas adsorption, with H₂S showing the strongest interaction, reflected by larger adsorption energies and pronounced changes in DOS and HOMO–LUMO distributions. RDG and NCI analyses further confirm the presence of weak dispersion-dominated interactions and localized non-covalent contacts. These findings highlight the potential of HAT6 as a promising organic sensing material capable of detecting environmentally hazardous gases at low temperatures, offering a viable alternative to traditional metal-oxide sensors.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1258 ","pages":"Article 115709"},"PeriodicalIF":3.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185526","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}
Pub Date : 2026-04-01Epub Date: 2026-02-10DOI: 10.1016/j.comptc.2026.115717
Yilin Zhao , Xiaomin Huang , José L. Gázquez , Paul W. Ayers
Because the gradient expansion for the kinetic energy functionals around the uniform electron gas limit diverges for molecular systems, hyperasymptotic resummation techniques seem appealing. We discuss some renormalization approaches including rational Padé and Meijer-G resummation methods that are well-adapted to strongly divergent expansions and evaluate their performance. In general, the problem of kinetic energy functionals appears extremely challenging. Imposing constraints on the kinetic energy functional may be beneficial and potentially provide guidance for future investigations.
{"title":"Renormalization approaches for kinetic energy functionals","authors":"Yilin Zhao , Xiaomin Huang , José L. Gázquez , Paul W. Ayers","doi":"10.1016/j.comptc.2026.115717","DOIUrl":"10.1016/j.comptc.2026.115717","url":null,"abstract":"<div><div>Because the gradient expansion for the kinetic energy functionals around the uniform electron gas limit diverges for molecular systems, hyperasymptotic resummation techniques seem appealing. We discuss some renormalization approaches including rational Padé and Meijer-G resummation methods that are well-adapted to strongly divergent expansions and evaluate their performance. In general, the problem of kinetic energy functionals appears extremely challenging. Imposing constraints on the kinetic energy functional may be beneficial and potentially provide guidance for future investigations.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1258 ","pages":"Article 115717"},"PeriodicalIF":3.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185878","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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