碳氢分子体系全维势能面的构建及相关反应动力学研究

11874241
2018
A2101.原子分子结构、碰撞与谱学
宋玉志
面上项目
教授
山东师范大学
63万元
动力学计算;立体反应;激发态势能面;反应截面;非绝热
2019-01-01到2022-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
查看更多信息请先登录或注册
查看更多信息请先登录或注册
查看更多信息请先登录或注册
重置
序号 标题 类型 作者
1 Quantum state-to-state dynamics of O+H_2(v=0, j=0)→ OH (v', j')+H reaction on a global potential energy surface 期刊论文 Ting Xu;Jinyu Zhang;Juan Zhao;Yuzhi Song;Qingtian Meng
2 Accurate High-Level Ab Initio-Based Global Potential Energy Surface and Quantum Dynamics Calculation for the First Excited State of CH2+ 期刊论文 Hongyu Ma;Chengyuan Zhang;Yuzhi Song;Fengcai Ma;Yongqing Li
3 Accurate global potential energy surface for SiH2 (X^2A') and quantum dynamics of related reaction H(^2S)+SiH (X^1 Sigma) 期刊论文 Gao Feng;Zhang Lulu;Zhao Wenli;Meng Qingtian;Song Yuzhi
4 The novel excited state intramolecular proton transfer broken by intermolecular hydrogen bonds in HOF system 期刊论文 Liu Songsong;Zhao Yu;Zhang Changzhe;Lin Lili;Li Yongqing;Song Yuzhi
5 Theoretical perspective for the relationship between molecular structures and circularly polarised thermally activated delayed fluorescence properties 期刊论文 Shulei Liu;Ming Qin;Songsong Liu;Yang Gao;Bihe Li;Lili Lin;Chuankui Wang;Jianzhong Fan;Yuzhi Song
6 Theoretical Study on the Sensing Mechanism of Novel Hydrazine Sensor TAPHP and Its ESIPT and ICT Processes 期刊论文 Liu Songsong;Lu Jiajun;Lu Qi;Fan Jianzhong;Lin Lili;Wang Chuankui;Song Yuzhi
7 Studies of the Coriolis coupling effect on reaction dynamics of H(^2S)+OH→ O(^3P)+H_2( X^2∑_g) using the time dependent wave packet method 期刊论文 Song Yuzhi;Zhang Wenyi;Meng Qingtian;Gao Shoubao
8 An accurate many-body expansion potential energy surface for SiH_2 (1^1 A') using a switching function formalism. 期刊论文 Hainan Wang;Yanling Lü;Jiaxin Chen;Yuzhi Song;Chengyuan Zhang;Yongqing Li
9 Theoretical perspective of relationship between molecular structure and luminescence properties for circularly polarized thermally activated delayed fluorescence 期刊论文 Yuzhi Song;Ming Qin;Songsong Liu;Yang Gao;Bihe Li;Lili Lin;Chuan-Kui Wang;Jianzhong Fan
10 Examining the isotope effect on CH decay and H exchange reactions: H(^2S) + CH(D/T)(^2Π) 期刊论文 Lulu Zhang;Dong Liu;Yuzhi Song;Feng Gao;Qingtian Meng
11 The substituent effect on the excited state intramolecular proton transfer of 3-hydroxychromone 期刊论文 Song Yuzhi;Liu Songsong;Lu Jiajun;Zhang Hui;Zhang Changzhe;Du Jun
12 Systematic theoretical investigation of two novel molecules BtyC-1 and BtyC-2 based on ESIPT mechanism 期刊论文 Xiao Luo;Wei Shi;Yunfan Yang;Yuzhi Song;Yongqing Li
13 Photophysical properties of fluorescent nucleobase P-analogues expected to monitor DNA replication 期刊论文 Yu Zhao;Xixi Cui;Yuzhi Song;Changzhe Zhang;Qingtian Meng
14 A new global analytical ab initio potential energy surface for the dynamics of the C^+(^2P) + SH(X^2Π) reaction 期刊论文 Lulu Zhang;Juan Zhao;Dong Liu;Wei Wang;Daguang Yue;Yuzhi Song;Qingtian Meng
15 Theoretical studies on the excited-state properties of thermally activated delayed fluorescence molecules with aggregation induced emission 期刊论文 Yuzhi Song;Bihe Li;Songsong Liu;Ming Qin;Yang Gao;Kai Zhang;Lili Lin;Chuankui Wang;Jianzhong Fan
16 A detecting Al3 ion luminophor 2-(Anthracen-1-yliminomethyl)-phenol: Theoretical investigation on the fluorescence properties and ESIPT mechanism 期刊论文 Yuzhi Song;Shuang Liu;Yunfan Yang;Dongmei Wei;Jie Pan;Yongqing Li
17 Investigation on the mechanism of ESIPT of 2-hydroxy-1-naphthaldehyde-(4-pyridinecarboxylic)-hydrazone and detection of Al3 ion 期刊论文 Songsong Liu;Jie Pan;Dongmei Wei;Jihua Xu;Yong Zhou;Yuzhi Song
18 Design strategy for blue thermally activated delayed fluorescence: Position and methyl substitutions 期刊论文 Qi Lu;Ming Qin;Songsong Liu;Lili Lin;Chuan-Kui Wang;Jianzhong Fan;Yuzhi Song
19 小分子势能面的构造及相关反应的外场动力学 奖励 孟庆田;宋玉志;高守宝
20 Potential energy curves, spectroscopic constants, and vibrational energy levels of CS+(X2∑+/A2π) 期刊论文 Lulu Zhang;Daguang Yue;Juan Zhao;Yuzhi Song;Qingtian Meng
21 The mechanism of the excited-state proton transfer of Salicylaldehyde azine and 2,2'-[1,4-Phenylenebis{(E)- nitrilomethylidyne}] bisphenol: Via single or double proton transfer 期刊论文 Hui Zhang;Songsong Liu;Changzhe Zhang;Jianzhong Fan;Lili Lin;Chuankui Wang;Yuzhi Song
22 Dynamics of H(^2S)+CH(X^2Π) reactions based on a new CH2((X^3A'') surface via extrapolation to the complete basis set limit 期刊论文 Zhang Lulu;Liu Dong;Yue Daguang;Song Yuzhi;Meng Qingtian
23 Exploring reaction mechanism and vibrational excitation effect in H plus CH (v, j=0) reaction 期刊论文 Liu Dong;Zhao Juan;Wang Lifei;Song Yuzhi;Meng Qingtian;Zhang Lulu
24 Investigation of excited state proton transfer mechanism for 2-(benzo[d]thiazol-2-yl)naphthalene-1,3-diol in different solvents 期刊论文 Zhao Yu;Liu Songsong;Meng Qingtian;Song Yuzhi
25 A global potential energy surface for the ground electronic state of SSiH 期刊论文 de Castro G. Delvany;Ballester Y. Maikel;Yu-Zhi Song
26 Dynamics of molecular alignment steered by a few-cycle Terahertz laser pulse 期刊论文 Qiyuan Cheng;Yuzhi Song;Dengwang Li;Zhiping Liu;Qingtian Meng
27 The Mechanism of Intramolecular Halogen Bonding Enhancing Quantum Efficiency of Ultralong Organic Phosphorescence in Aggregated State 期刊论文 Songsong Liu;Yang Gao;Kai Zhang;Shulei Liu;Hao Lan;Lili Lin;Chuankui Wang;Jianzhong Fan;Yuzhi Song
28 State-to-state dynamics of the C^+(^2P) + SH(X^2Π) → H(^2S) + CS^+(X^2Σ^+) reaction using a time-dependent wave packet and quasi-classical trajectory methods 期刊论文 Dong Liu;Juan Zhao;Wei Wang;Yuzhi Song;Qingtian Meng;Lulu Zhang
29 Field-free alignment of triatomic molecules controlled by a slow turn-on and rapid turn-off shaped laser pulse 期刊论文 Qiyuan Cheng;Yuzhi Song;Qingtian Meng
30 Structure–property relationship study of blue thermally activated delayed fluorescence molecules with different donor and position substitutions: theoretical perspective and molecular design 期刊论文 Yuzhi Song;Bihe Li;Songsong Liu;Ming Qin;Yang Gao;Kai Zhang;Lili Lin;Chuan-Kui Wang;Jianzhong Fan
31 Theoretical insight into the vibrational excitation effect of the S^+(^4S)+H_2(X^1∑_g^+) reaction 期刊论文 Wenyi Zhang;Qingtian Meng;Shoubao Gao;Yuzhi Song
32 Sensing mechanism of fluorescent sensor to Cu2+ based on inhibiting ultra-fast intramolecular proton transfer process 期刊论文 Songsong Liu;Ming Qin;Qi Lu;Lili Lin;Chuan-Kui Wang;Jianzhong Fan;Yuzhi Song
33 Time-Dependent Quantum Wave Packet Calculation for Reaction S^-(^2P)+H_2 (^1Σ_g^+) → SH^-(^1Σ)+H(^2S) on Ab Initio Potential Energy Surface 期刊论文 Hongyu Ma;Chengyuan Zhang;Yuzhi Song;Fengcai Ma;Yongqing Li
查看更多信息请先登录或注册

相关项目

趋势报告

经验分享