TDDFT

作品数：68被引量：111H指数：5
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Plasmon-induced nonlinear response on gold nanoclusters
《Chinese Physics B》2024年第4期36-39,共4页宋玉慧 曹逸飞 黄思晨 李凯超 杜如海 严蕾 付正坤 张正龙 
Project supported by the National Key R&D Program of China (Grant Nos.2020YFA0211300 and 2021YFA1201500);the National Natural Science Foundation of China (Grant Nos.U22A6005,92150110,12074237,and 12304426);the Natural Science Foundation of Shaanxi Province (Grant No.2024JC-JCQN-07);the Fundamental Science Foundation of Shaanxi (Grant No.22JSZ010);the Fundamental Research Funds for Central Universities (Grant Nos.GK202201012 and GK202308001)。
The plasmon-induced nonlinear response has attracted great attention in micro-nano optics and optoelectronics applications,yet the underlying microscopic mechanism remains elusive.In this study,the nonlinear response ...
关键词：PLASMON nonlinear optics time-dependent density functional theory(TDDFT) 
Microscopic mechanism of plasmon-mediated photocatalytic H_(2) splitting on Ag-Au alloy chain
《Chinese Physics B》2024年第3期322-326,共5页宋玉慧 芦一瑞 郭阿鑫 曹逸飞 李金萍 付正坤 严蕾 张正龙 
Project supported by the National Key Research and Development Program of China(Grant Nos.2020YFA0211300 and 2021YFA1201500);the National Natural Science Foundation of China(Grant Nos.U22A6005,92150110,12074237,and 12304426);the Natural Science Foundation of Shaanxi Province,China(Grant No.2024JC-JCQN-07);the Fundamental Science Foundation of Shaanxi Province,China(Grant No.22JSZ010);the Fundamental Research Funds for Central Universities(Grant Nos.GK202201012 and GK202308001).
Alloy nanostructures supporting localized surface plasmon resonances has been widely used as efficient photocatalysts,but the microscopic mechanism of alloy compositions enhancing the catalytic efficiency is still unc...
关键词：PLASMON PHOTOCATALYSIS time-dependent density functional theory(TDDFT) 
茜素在不同pH值的甲醇溶液中的存在形式
《化学与生物工程》2023年第9期27-34,共8页黎雅琴 胡玉江 刘汉广 高超 熊金艳 田迪 洪少力 李伟 
国家自然科学基金项目(22204123)。
为了探究茜素在不同pH值的甲醇溶液中的存在形式,设计了9种结构,利用时间依赖密度泛函(TDDFT)方法模拟了茜素的紫外可见吸收光谱和荧光发射光谱,并与不同pH值下的实验光谱进行了比较;通过检验模拟光谱与实验光谱的一致性,确定了茜素在不...
关键词：茜素 结构 紫外可见吸收光谱 荧光发射光谱 TDDFT 
Physical mechanisms of contact-electrification induced photon emission spectroscopy from interfaces被引量：1
《Nano Research》2023年第9期11545-11555,共11页Yang Nan Jiajia Shao Ding Li Xin Guo Morten Willatzen Zhong Lin Wang 
supported by the National Natural Science Foundation of China(Nos.62001031,52192610,51702018,and 51432005);the Youth Innovation Promotion Association,CAS,the Fundamental Research Funds for the Central Universities(No.E0E48957);the National Key R&D Program from Minister of Science and Technology(No.2016YFA0202704).
Photon emission during contact electrification(CE)has recently been observed,which is called as CE-induced interface photon emission spectroscopy(CEIIPES).Physical mechanisms of CEIIPES are essential for interpreting ...
关键词：SPECTROSCOPY contact electrification(CE) time-dependent density functional theory(TDDFT) CE-induced interface photon emission spectroscopy(CEIIPES) CE-induced interface absorption spectrum(CEIIAS) polymers 
基于TDDFT的四种含能化合物分子在紫外光下的响应
《火炸药学报》2023年第6期527-536,I0003,共11页索成翔 关梦雪 王锋 刘瑞斌 郭伟 
National Natural Science Foundation of China(NSFC,Grant No.51971037)。
采用含时密度泛函理论(TDDFT)计算了NTO、RDX、HMX、CL-20分子的光吸收谱、紫外光激发下分子的结构以及差分电荷密度随时间的演化。TDDFT模拟结果对比实验的感度趋势表明,在紫外光照下的激发态电子数目可作为分子水平上电子稳定性的描述...
关键词：量子化学 TDDFT 紫外光 火炸药分子 辐照感度 NTO RDX HMX CL-20 
Isolation and characterization of three pairs of verrucosidin epimers from the marine sediment‑derived fungus Penicillium cyclopium and confguration revision of penicyrone A and related analogues被引量：1
《Marine Life Science & Technology》2023年第2期223-231,共9页Yan-He Li Attila Mándi Hong-Lei Li Xiao-Ming Li Xin Li Ling-Hong Meng Sui-Qun Yang Xiao-Shan Shi Tibor Kurtán Bin-Gui Wang 
Financial support by programs from the National Natural Science Foundation of China(U2006203);from the Senior User Project of RV KEXUE(KEXUE2020GZ02)is gratefully acknowledged.B.-G.W.appreciates the support of the RV KEXUE of the National Major Science and Technology Infrastructure from the Chinese Academy of Sciences(for sampling);The research work of the Hungarian authors was supported by the National Research,Development,and Innovation Ofce(K138672,FK134653).The Governmental Information-Technology Development Agency(KIFÜ)is acknowledged for CPU time。
Verrucosidins,a methylatedα-pyrone class of polyketides rarely reported upon,have been implicated in one or more neurological diseases.Despite the signifcance of verrucosidins as neurotoxins,the absolute confguration...
关键词：Marine-derived fungus Penicillium cyclopium Verrucosidin derivatives TDDFT-ECD calculations Mosher’s method Antimicrobial activity 
Plasmonic hybridization properties in polyenes octatetraene molecules based on theoretical computation
《Chinese Physics B》2023年第3期419-428,共10页高楠 朱国栋 黄映洲 方蔚瑞 
the National Natural Science Foundation of China(Grant Nos.12274054 and 12074054);the Fundamental Research Funds for the Central Universities(Grant No.DUT21LK06).
Relationship of plasmonic properties of multiple clusters to molecular interactions and properties of a single cluster or molecule have become increasingly important due to the continuous emergence of molecular and cl...
关键词：plasmon hybridization molecular plasmon time-dependent density functional theory(TDDFT) 
Effects of π-conjugation-substitution on ESIPT process for oxazoline-substituted hydroxyfluorenes
《Chinese Physics B》2023年第2期499-503,共5页汪迪 周悄 魏强 宋朋 
supported by the National Natural Science Foundation of China (Grant No. 11974152);the Shenyang High level Innovative Talents Program (Grant No. RC200565);the Science program of Liaoning Provincial Department of Education (Grant No. LJKZ0097);the Intercollegiate cooperation project of colleges and universities of Liaoning Provincial Department of Education。
Excited-state intramolecular proton transfer(ESIPT) molecules are broadly applied to UV absorbers, fluorescence sensing, and lighting materials. In previous work, the fluorescence colors of oxazoline-substituted hydro...
关键词：density functional theory(DFT)and time-dependent DFT(TDDFT) excited-state proton transfer intramolecular hydrogen bonding π-conjugation-substitution 
3,4-seco-Isopimarane and 3,4-seco-pimarane diterpenoids from Callicarpa nudiflora被引量：3
《Chinese Journal of Natural Medicines》2021年第8期632-640,共9页HUANG Hang TANG Chun-Ping KE Chang-Qiang SHU Ren-Geng YE Yang 
supported from the China National Key R&D Program(Nos.2017YFE0195100 and 2018YFC.707000);the National Natural Science Foundation of China(Nos.21920102003 and 81903485)。
A phytochemical investigation was carried out on the extract of a medicinal plant Callicarpa nudiflora,resulting in the characterization of five new 3,4-seco-isopimarane(1-5)and one new 3,4-seco-pimarane diterpenoid(6...
关键词：Callicarpa nudiflora 3 4-seco-Isopimarane 3 4-seco-Pimarane TDDFT-ECD DFT calculation 
Nonadiabatic molecular dynamics simulation of C2H^2+2 in a strong laser field
《Chinese Physics B》2020年第11期303-307,共5页Ji-Gen Chen Gang-Tai Zhang Ting-Ting Bai Jun Wang Ping-Ping Chen Wei-Wei Yu Xi Zhao 
supported by Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy (Grant No. DE-FG02-86ER13491);the National Natural Science Foundation of China (Grant No. 11904192);supported by the National Natural Science Foundation of China (Grant No. 11975012);supported by the Natural Science Basic Research Plan of Shaanxi Province, China (Grant No. 2016JM1012);the Natural Science Foundation of the Educational Department of Shaanxi Province, China (Grant No. 18JK0050),the Science Foundation of Baoji University of Arts and Sciences of China (Grant No. ZK16069);supported by the National Natural Science Foundation of China (Grant Nos. 11604119 and 11627807);supported by the National Natural Science Foundation of China (Grant No. 11604131)
We investigate the alignment dependence of the strong laser dissociation dynamics of molecule C2H2^2+ in the frame of real-time and real-space time-dependent density function theory coupled with nonadiabatic quantum m...
关键词：strong field physics molecular dynamics TDDFT attosecond science ultra fast optics 
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