Theoretical Chemistry Accounts最新文献_第6页

Foreword for the Festschrift on the occasion of the 65th birthday of Professor Pratim Kumar Chattaraj 普拉蒂姆-库马尔-查塔拉吉教授 65 岁诞辰纪念文集前言

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Theoretical Chemistry Accounts Pub Date : 2024-02-01 DOI: 10.1007/s00214-024-03090-4

F. de Proft, Paul W. Ayers, Shubin Liu, A. Toro‐Labbé, Utpal Sarkar

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Foreword for the Festschrift on the occasion of the 65th birthday of Professor Pratim Kumar Chattaraj 普拉蒂姆-库马尔-查塔拉吉教授 65 岁诞辰纪念文集前言

IF 1.7 4区化学

Theoretical Chemistry Accounts Pub Date : 2024-02-01 DOI: 10.1007/s00214-024-03090-4

F. de Proft, Paul W. Ayers, Shubin Liu, A. Toro‐Labbé, Utpal Sarkar

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Using first-principles study on the characteristics of γ-GeSe as anode of sodium-ion battery 利用第一原理研究作为钠离子电池阳极的 γ-GeSe 的特性

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Theoretical Chemistry Accounts Pub Date : 2024-01-30 DOI: 10.1007/s00214-024-03092-2

Kui Tang, Jianping Sun, Zhi Yang, Yuyang Liu, Yangbo Lv

{"title":"Using first-principles study on the characteristics of γ-GeSe as anode of sodium-ion battery","authors":"Kui Tang, Jianping Sun, Zhi Yang, Yuyang Liu, Yangbo Lv","doi":"10.1007/s00214-024-03092-2","DOIUrl":"https://doi.org/10.1007/s00214-024-03092-2","url":null,"abstract":"γ-GeSe is a newly discovered two-dimensional (2D) material with exceptional electrical conductivity, which has generated significant interest in secondary ion battery. In this study, we have used first-principles calculations to evaluate the potential of γ-GeSe as an anode material for sodium-ion batteries. The results show that γ-GeSe has excellent stability properties with in-plane Young’s modulus as high as 30 Gpa and no imaginary frequencies in the phonon band spectrum. Upon adsorption of sodium, γ-GeSe undergoes a semiconductor-to-metal transition, enhancing electron conductivity. Moreover, Ab initio molecular dynamics calculations at room temperature (300 K) revealed the structural stability of γ-GeSe even after 10 ps of Na adsorption. We compute three distinct diffusion paths, with the lowest migration energy barrier of only 0.09 eV, indicating excellent migration rates. The calculated open-circuit voltage of 0.56 V (< 1 V) is crucial for anode material. Furthermore, the maximum theoretical capacity of γ-GeSe is determined to be 442 mAh/g. These findings provide valuable insights into the electrochemical energy storage potential of γ-GeSe as an anode material for sodium-ion battery.","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139589954","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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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Evaluation of picture change effects on fractional occupation number states in noble gas atoms 评估图像变化对惰性气体原子分数占位数状态的影响

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Theoretical Chemistry Accounts Pub Date : 2024-01-27 DOI: 10.1007/s00214-023-03089-3

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Decoding the impact of solvents in altering the conversion rates and stereoselectivity in proline-catalyzed asymmetric aldol reaction 解码溶剂在改变脯氨酸催化不对称醛醇反应的转化率和立体选择性方面的影响

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Theoretical Chemistry Accounts Pub Date : 2024-01-24 DOI: 10.1007/s00214-023-03088-4

{"title":"Decoding the impact of solvents in altering the conversion rates and stereoselectivity in proline-catalyzed asymmetric aldol reaction","authors":"","doi":"10.1007/s00214-023-03088-4","DOIUrl":"https://doi.org/10.1007/s00214-023-03088-4","url":null,"abstract":"<h3>Abstract</h3> The choice of solvent plays a crucial role in aldol reactions, often affecting both the conversion rate and stereoselectivity. In this study, we investigated the influence of solvents (water, methanol and hydroalcoholic) on the proline-catalyzed aldol reactions. We focused on elucidating the solute–solvent interactions at the rate-determining step and the stereoselective step. Our theoretical finding suggests, hydroalcoholic-mediated reaction exhibits a higher conversion rate as compared to pure water and pure methanol-mediated system with the generation of most stable transition state structure. This can be attributed to the existence of strong hydrogen bonding and the formation of stable six-membered transition state structures in hydroalcoholic-mediated system. In addition to this, our research demonstrates that the choice of solvent plays a crucial role in determining the percentage of enantiomeric excess in the reaction. Theoretical finding suggest that the anti-product is preferentially formed in the presence of water and hydroalcoholic media as solvents. Pure water and hydroalcoholic solvents surprisingly showed a higher enantiomeric excess for the anti-product due to formation of strong hydrogen bonding between reaction moiety and solvents. In contrast, methanol-assisted reactions resulted in a racemic mixture, consistent with experimental observations. Results reported in the present study contribute to the broader understanding of solvent effects in organic reactions and offer valuable insights for the design of organic reactions.","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139554033","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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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Computational insights on the adsorption of glycine, methionine, tyrosine and phenylalanine on the zinc oxide nanocluster Zn12O12 关于甘氨酸、蛋氨酸、酪氨酸和苯丙氨酸在纳米氧化锌簇 Zn12O12 上吸附的计算见解

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Theoretical Chemistry Accounts Pub Date : 2024-01-16 DOI: 10.1007/s00214-023-03087-5

Seyfeddine Rahali, Maamar Damous, Youghourta Belhocine, Najoua Sbei, Ridha Ben Said, Moussa Diawara, Mahamadou Seydou

{"title":"Computational insights on the adsorption of glycine, methionine, tyrosine and phenylalanine on the zinc oxide nanocluster Zn12O12","authors":"Seyfeddine Rahali, Maamar Damous, Youghourta Belhocine, Najoua Sbei, Ridha Ben Said, Moussa Diawara, Mahamadou Seydou","doi":"10.1007/s00214-023-03087-5","DOIUrl":"https://doi.org/10.1007/s00214-023-03087-5","url":null,"abstract":"The current work investigated the interaction of ZnO nanoparticles (NPs) with glycine, tyrosine, methionine and phenylalanine. (ZnO)12 cage-like cluster was modeled using the density functional theory to determine the adsorption energy, the preferred sites for adsorption of amino acids, and the electronic structure of the formed complexes. The findings suggest that pure amino acids interact with (ZnO)12 via a chemisorption process. The thermodynamic parameters computed showed that the complexation is an exothermic process and enthalpy-driven. The oxygen atoms in the carboxyl groups of the four studied amino acids are involved in the adsorption process. PHE_Zn12O12 exhibits the highest adsorption energy (− 207.50 kJ/mol) due to its interaction with the Zn12O12 nanocluster through two different adsorption sites. The electronic and sensing properties were examined by analyzing the HOMO and LUMO energies and the HOMO–LUMO energy gap (|ΔEg|). The sensitivity of Zn12O12 nanocluster toward the studied amino acids was examined by comparing the percentage variation of the gap after the adsorption, which can reach the value of 38%, suggesting the potential of Zn12O12 nanocluster as a promising sensor for the detection of amino acids. Interaction region indicator (IRI) analysis was performed for a visual understanding of the different interactions occurring between the amino acids and the Zn12O12 nanocluster. The results of this study can shed some light on the possible application of ZnO-based nanobiosensors for detecting protein tyrosine/tryptophan nitration as an early symptom of several serious chronic diseases.","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139477012","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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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Computational design of a molecularly imprinted polymer to cyhalothrin 高效氯氟氰菊酯分子印迹聚合物的计算设计

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Theoretical Chemistry Accounts Pub Date : 2024-01-15 DOI: 10.1007/s00214-023-03085-7

Vitória S. Reis, Pollyanna P. Maia, Luciana Guimarães, Clebio S. Nascimento

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Insight into solvent-polarity-regulated photoinduced excited state behaviors for E-HBT fluorophore: a theoretical investigation 洞察 E-HBT 荧光体受溶剂极性调节的光诱导激发态行为：一项理论研究

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Theoretical Chemistry Accounts Pub Date : 2024-01-12 DOI: 10.1007/s00214-023-03086-6

Chaozheng Li, Hao Dong, Rivaille Liu

{"title":"Insight into solvent-polarity-regulated photoinduced excited state behaviors for E-HBT fluorophore: a theoretical investigation","authors":"Chaozheng Li, Hao Dong, Rivaille Liu","doi":"10.1007/s00214-023-03086-6","DOIUrl":"https://doi.org/10.1007/s00214-023-03086-6","url":null,"abstract":"Inspired by the remarkable photochemical and photophysical properties of novel 2-(2′-hydroxyphenyl)benzothiazole (HBT) derivatives that could be potentially applied across various disciplines, in this work, effects of solvent polarity on excited state hydrogen bond effects and excited state intramolecular proton transfer (ESIPT) reaction of 5-{2-[2-(4-amino-phenyl)-2,3-dihydro-benzofuran-6-yl]-vinyl}-2-benzothiazol-2-yl-phenol (E-HBT) are focused. By comparing the structural changes and infrared (IR) vibrational spectra of the E-HBT fluorophore in polar acetonitrile, moderate polar dichloromethane and nonpolar cyclohexane solvents, combined with the preliminary detection of hydrogen bond interaction by core-valence bifurcation (CVB) index, we can conclude that the hydrogen bond could be strengthened in S1 state, which is favorable for the occurrence of ESIPT reactions. The charge recombination behavior of hydrogen bond induced by photoexcitation also further illustrates this point. Via constructing potential energy curves (PECs) based on restrictive optimization and searching transition state (TS) form, we confirm change of surrounding solvent polarity has a regulatory effect on the ESIPT behavior for E-HBT, that is, the higher the polarity of the solvent, the more favorable it is for the ESIPT reaction.","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139459193","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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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Adsorption and diffusion properties of tobacco composition and additive: a multiscale theoretical study 烟草成分和添加剂的吸附和扩散特性：多尺度理论研究

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Theoretical Chemistry Accounts Pub Date : 2024-01-10 DOI: 10.1007/s00214-023-03084-8

Qian Xia, Jun Wang, Jian Jiang, Anfu Hu, Jian Wu, Xinbo Lu, Weiqiang Xiao, Guojun Zhou, Guilin Zhuang

{"title":"Adsorption and diffusion properties of tobacco composition and additive: a multiscale theoretical study","authors":"Qian Xia, Jun Wang, Jian Jiang, Anfu Hu, Jian Wu, Xinbo Lu, Weiqiang Xiao, Guojun Zhou, Guilin Zhuang","doi":"10.1007/s00214-023-03084-8","DOIUrl":"https://doi.org/10.1007/s00214-023-03084-8","url":null,"abstract":"Temperature, concentration and pore size constitute critical factors influencing adsorption and diffusion in tobacco. Investigating the adsorption and diffusion behavior of tobacco not only advances fundamental theory but also provides practical guidance for the tobacco industry to optimize cigarette quality and performance through adjustments in production conditions. This study reports a multiscale simulation framework exploring the adsorption and diffusion of water, propylene glycol, glycerol and nicotine under the influence of these key factors. First-principles density functional theory calculations reveal the preference of H2O to adsorb on O-top rather than H-top sites due to weak hydrogen bond interactions. Additionally, molecular dynamics simulations demonstrate that with increase in temperature, the diffusion properties of H2O and other components enhance, attributed to intensified thermal vibrations and increased kinetic energy of the adsorbent. Intriguingly, with increase in concentration, the diffusion properties of all adsorbents initially increase and then decrease, intricately linked to hydrogen bond effects on system stability and the availability of accommodation space in the porous structure of cellulose. Furthermore, as pore size enlarges, the diffusion of adsorbents significantly increases due to the expansion of free space. In summary, the objective of this study is to provide a profound theoretical understanding for the cigarette industry, thereby contributing to the improvement of cigarette quality and flavor.","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139408263","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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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A theoretical method to assess cyclability of intercalation electrode materials using DFT 利用 DFT 评估插层电极材料循环性的理论方法

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Theoretical Chemistry Accounts Pub Date : 2023-12-30 DOI: 10.1007/s00214-023-03083-9

Hatef Yousefi-Mashhour, Samin Hassani, Mohammad Mahdi Kalantarian, Afshin Namiranian

{"title":"A theoretical method to assess cyclability of intercalation electrode materials using DFT","authors":"Hatef Yousefi-Mashhour, Samin Hassani, Mohammad Mahdi Kalantarian, Afshin Namiranian","doi":"10.1007/s00214-023-03083-9","DOIUrl":"https://doi.org/10.1007/s00214-023-03083-9","url":null,"abstract":"Density functional theory is widely used to theoretical investigation and comparison of electrode materials. In this paper, we propose novel theoretical approach to evaluate cyclability of intercalation electrode materials. Crystal structure of an intercalation electrode material have to be stable after deintercalation, which is called “structural stability”. Capability of an electrode to endure many cycles is called as “cyclability”. We suggest that changing in properties in atomic scale under intercalation/deintercalation (cycling) is responsible for low cyclability, while changing in cell parameters and unit cell properties is responsible for the primitive structural stability. Also, thermodynamic stability of the electrode polymorph after deintercalation can be another parameter of structural stability. We use layered oxides and spinel electrode materials, to verify the here proposed approach, respectively, for atomic forces and magnetic moment. As a consideration in analysis of calculated forces, LiCoO2 is estimated to have the most stable cycling in the family. According to the results, Fe atoms in LiFeO2 would experience huge changes in the force value after (de)lithiation, causing low cyclability, as observe in experiments. In term of changes in magnetic moment under (de)lithiation, our calculations show significant changes of magnetic moment for LiMn2O4, which justifies its low cyclability observed in the experimental studies.","PeriodicalId":23045,"journal":{"name":"Theoretical Chemistry Accounts","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139068145","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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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