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TD-DFT: 作品数：101被引量：105H指数：4; 导出分析报告; 相关领域：理学更多>>; 相关作者：谢安东伍冬兰阮文罗文浪周玲玲更多>>; 相关机构：东北师范大学井冈山大学湘潭大学辽宁师范大学更多>>; 相关期刊：更多>>; 相关基金：国家自然科学基金江西省教育厅科学技术研究项目国家重点基础研究发展计划安徽省自然科学基金更多>>

Theoretical study on the efficiency of new organic dyes based on (E)-2-(2-(thiophen-3-yl)vinyl)-1,1′-bipyrrole as dye-sensitized solar cell sensitizers: 《ChemPhysMater》2024年第4期440-450,共11页Mohammed Ouachekradi Mohammed Elkabous Yasser Karzazi; Dye-sensitized solar cells(DSSCs)have gained critical importance as a leading emerging photovoltaic technology for low-cost power generation due to their simple production,light weight,applicability to the development...; 关键词：Bipyrrole DFT/TD-DFT DSSC Theoretical study Quantum modelling π-bridge

Mechanistic study of TPE-Ph COF for fluorescent ammonia detection: 《分子科学学报》2024年第4期363-370,共8页LUO Na LI Hongjiang CUI Yingna HAO Ce LI Shenmin; In this study,the interaction between TPE-Ph COF and ammonia molecules,as well as the mechanism of fluorescence detection of ammonia,were comprehensively investigated using density functional theory(DFT)and time-depen...; 关键词：time-dependent density functional theory(TD-DFT) luminescent covalent organic frameworks charge transfer fluorescence sensing detection

Cotton pads-derived carbon materials/reduced graphene oxide modified with polypyrrole for electrode of supercapacitors被引量：2: 《Journal of Energy Chemistry》2024年第7期41-53,共13页Ofelia MArias-Pinedo Elvis OLopez Ivonne EMonje RSoria-Martinez Antony Bazan-Aguilar Clemente Alfredo Luyo Caycho Gabriel Angel Planes Angelica Maria Baena-Moncada; CONCYTEC and PROCIENCIA agencies from Peru in the framework of the call for Basic Research Projects2019-01[contract number401-2019-FONDECYT].; This study investigates the influence of electropolymerization conditions on the deposition of polypyrrole(PPy)onto cotton-derived carbon fiber(CF)modified with reduced graphene oxide(rGO)for supercapacitors applicati...; 关键词：SUPERCAPACITORS Cotton pads-derived carbon fibers rGO PPy TD-DFT

激发态下甘氨酸与水分子间氢键性质研究: 《原子与分子物理学报》2024年第3期1-8,共8页刘启帆布玛丽亚·阿布力米提向梅安桓郑敬严; 国家自然科学基金(21763027);新疆维吾尔自治区杰出青年项目(2022D01E12);新兴污染物与生物标志物监测天山创新团队(2021D14017);新疆区域协同创新专项(2019E0223);新疆高校科研项目(XJEDU2020Y029);新疆师范大学“十三五”校级重点学科招标项目(17SDKD0602);新疆研究生教育教学改革项目(XJ2021GY25);新疆师范大学本科教学研究与改革项目(SDJG2021-12);新疆师范大学矿物发光与微结构重点实验室研究基金(KWFG202209)。; 在生物体中氨基酸通常以水作为溶剂,是形成细胞的重要成分.在该环境下,分子间氢键的产生会对氨基酸分子与水分子的结构和性质产生影响.为了研究其在基态和激发态下的性质,本文利用密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)对甘氨酸...; 关键词：甘氨酸氢键激发态光谱 TD-DFT

Theoretical Study of Benzothiazole and Its Derivatives: Molecular Structure, Spectroscopic Properties, NBO, MEP and TD-DFT Analyses: 《Journal of Materials Science and Chemical Engineering》2024年第3期31-50,共20页Konaté Abdoulaye Bédé Affoué Lucie Ouattara Lamoussa Koné Soleymane Bamba Kafoumba; Benzothiazole (BTH) and its derivatives are organic molecules with biologic actions. Because of their many applications, they are produced on a massive scale and used in a number of environmental compartments. Their d...; 关键词：BENZOTHIAZOLE REACTIVITY DFT/B3LYP Stability TD-DFT

A TD-DFT Study for the Excited State Calculations of Microhydration of N-Acetyl-Phenylalaninylamide (NAPA): 《Computational Chemistry》2023年第2期37-52,共16页Md. Alauddin Joya Datta Ripa; Investigating the impact of microhydration on the excited-states and electronic excitation properties of biomolecules has remained one of the important yet challenging aspects of science because of the complexity of d...; 关键词：Excited State H-BONDING Micro Hydration Absorption and Fluorescence Energy

利用TD-DFT探究全钒液流电池正极电解液离子微观结构: 《中国井矿盐》2023年第2期33-34,37,共3页王东山刘世伟范华军杜怀明; 钒钛资源综合利用四川省重点实验室科研项目(2018FTSZ13);四川轻化工大学自然科学项目(2020RC06,2021RC24);四川轻化工大学2020年研究生创新基金(y2020029)资助。; 通过量子力学的密度泛函理论(DFT)模拟,对全钒液流电池正极电解液中可能存在的基态+4、+5价钒离子与H_(2)O、HSO_(4)^(-)、SO_(4)^(2-)基团在第一壳层结构进行探究,设定电子得失参数来模拟电池反应氧化还原过程中存在的能量变化。结果表...; 关键词：密度泛函理论DFT 全钒液流电池钒离子结构含时密度理论

Impedance spectroscopy and DFT/TD-DFT studies of diyttrium trioxide for optoelectronic fields: 《Journal of Rare Earths》2023年第4期605-612,共8页Ali A.Alkathiri A.A.Atta Moamen S.Refat Sonam Shakya A.M.Hassanien Saud A.Algarni Emad M.A.Ahmed Sultan E.Alomariy Mohammed Alsawat Norah Algethami; supported by Taif University Researchers,Taif University,Taif,Saudi Arabia(grant numbers TURSP-2020/22)。; Yttrium(Ⅲ)oxide or so-called diyttrium trioxide(Y_2O_3)is an excellent candidate ceramic material for optoelectronic applications.Structural,electrical conductivity,and dielectric relaxation properties of bulk yttri...; 关键词：Yttrium(Ⅲ)oxidel Impedance spectroscopy DFT/TD-DFT Rare earths

基于吲哚菁的新型pH荧光探针的性能与机理: 《山东化工》2022年第23期154-157,161,共5页冯潇炜何冬琼王立升刘旭; 国家自然科学基金(No.22078073);广西重点研发计划资助项目(桂科AB18221121);广西创新驱动发展专项资金资助项目(桂科AA18242040);广西中药质量标准研究重点实验室开放课题资助项目(桂中重开201703)。; 基于吲哚菁设计合成了一种pH荧光探针IC-A并对它的光谱性能以及pH敏感机理进行研究。其中IC-A的最大发射波长为500 nm,斯托克斯位移达到140 nm,pKa为2.50。IC-A对pH非常敏感,在pH值1.0~4.0范围内荧光强度增加10倍,并且在一定范围内荧光...; 关键词：PH 荧光探针 TD-DFT 吲哚菁

Theoretical Investigation of Ru(II) Complexes as Photosensitizer for Photodynamic Therapy: 《Computational Molecular Bioscience》2022年第2期109-121,共13页Bamba Kafoumba Ouattara Lamoussa Massapihanhoro Pierre Ouattara Ouattara Wawohinlin Patrice Diarrassouba Fatogoma N’guessan Kouakou Nobel Ehouman Ahissan Donatien Ziao Nahossé; This work was undertaken to see how Ru II complexes can be suitable for photodynamic therapy through theoretical prediction. For that, four Ru II complexes, α-RuCl₂(Azpy)₂, , and were used in ...; 关键词：TD-DFT Ru(II) Photo-Dynamic Therapy (PDT) (Un)restricted Model

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