Computational and Theoretical Chemistry最新文献_第2页

First-principles calculations of MgTi co-doping effects on the electronic structure of LiFePO₄ MgTi共掺杂对lifepo_4电子结构影响的第一性原理计算

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-04-01 Epub Date: 2026-02-11 DOI: 10.1016/j.comptc.2026.115712

Jie Yang, Jiawei Zu, Lei Xiao, Zhenyuan Yang, Xinfang Tian, Zhen Wang, Hongxu Lu

{"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}

引用次数: 0

H2 release from impacted AlH3/GAP/NG and decomposition kinetics: A ReaxFF molecular dynamics simulation 撞击AlH3/GAP/NG的H2释放及分解动力学：ReaxFF分子动力学模拟

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-04-01 Epub Date: 2026-01-27 DOI: 10.1016/j.comptc.2026.115694

Jun Jiang , Shui-Ping Zhou , Xiang Hu , Nian Yang , Sen Xu , Xue-Hai Ju

{"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}

引用次数: 0

Integrating RFantibody and molecular dynamics to discover high-affinity Nanobody inhibitors targeting dengue virus NS3 protease 整合RFantibody和分子动力学发现针对登革病毒NS3蛋白酶的高亲和力纳米体抑制剂

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-04-01 Epub Date: 2026-02-02 DOI: 10.1016/j.comptc.2026.115708

Yuan Chongjun , Muhammad Alif Mohammad Latif , Mohd Basyaruddin Abdul Rahman , Bimo A. Tejo

{"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}

引用次数: 0

Tracking the coherent charge transfer of RNA triplet code in real time:A molecular dynamics study 实时跟踪RNA三联体编码的相干电荷转移：分子动力学研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-04-01 Epub Date: 2026-01-29 DOI: 10.1016/j.comptc.2026.115696

Lixia Zhu, Meilin Guo, Qi Li, Hang Yin, Ying Shi

{"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}

引用次数: 0

A novel rapid formation pathway for sulfuric acid and ammonium bisulfate from water-mediated interfacial reaction between HOSO2 and NH2 HOSO2和NH2水介面反应快速生成硫酸和亚硫酸铵的新途径

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-04-01 Epub Date: 2026-02-02 DOI: 10.1016/j.comptc.2026.115695

Jihuan Yang , Ruxue Mu , Xiaokai Guo , Rui Su , Yaogeng Li , Rui Wang , Tianlei Zhang , Xiaohui Ma

{"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}

引用次数: 0

Lantern-inspired cage frameworks: Translating macroscopic architecture into molecular design of energetic materials 灯笼启发的笼子框架：将宏观建筑转化为高能材料的分子设计

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-04-01 Epub Date: 2026-01-26 DOI: 10.1016/j.comptc.2026.115691

Dongrun Tang , Jiagui Yan , Guanchao Lan , Shangbiao Feng , Yunlu Li , Lizhen Chen , Jianlong Wang

{"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}

引用次数: 0

Tuning charge transport and optoelectronic properties of hexa-peri-hexabenzocoronene via imide substitution: A DFT study 通过亚胺取代调整六-邻六苯二烯的电荷输运和光电子性质：DFT研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-04-01 Epub Date: 2026-02-06 DOI: 10.1016/j.comptc.2026.115685

Blaise Danwé Adjéoua Déma , Marius Bouba Ousmanou , Sali Mohammadou , Fridolin Tchangnwa Nya , Alhadji Malloum , Jeanet Conradie

{"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}

引用次数: 0

Renormalization approaches for kinetic energy functionals 动能泛函的重整化方法

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-04-01 Epub Date: 2026-02-10 DOI: 10.1016/j.comptc.2026.115717

Yilin Zhao , Xiaomin Huang , José L. Gázquez , Paul W. Ayers

引用次数: 0

Theoretical insights into energy and charge transfer mechanisms in curcumin–nanographene hybrids: toward bio-inspired photonic and sensing applications 姜黄素-纳米石墨烯混合物中能量和电荷转移机制的理论见解：面向生物启发光子和传感应用

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-04-01 Epub Date: 2026-01-27 DOI: 10.1016/j.comptc.2026.115693

Ali Kadhim Wadday , Mustafa Jawad Mezher , Dheyaa Flayih Hasan , Alaa Hamid Faisal , Mustafa M. Kadhim

{"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}

引用次数: 0

Interaction of environmental pollutants with HAT6 molecule: A DFT study for chemical sensing 环境污染物与HAT6分子的相互作用：化学传感的DFT研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-04-01 Epub Date: 2026-02-02 DOI: 10.1016/j.comptc.2026.115709

Devendra Singh , Devesh Kumar , Kaushlendra Chaturvedi , Mirtunjai Mishra

{"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}

引用次数: 0