TIME-DEPENDENT

作品数：545被引量：683H指数：11
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Time-dependent color-tunable room temperature phosphorescence from unusual conformational transitions in phenothiazine polymers under UV irradiation
《Science China Chemistry》2025年第3期1091-1098,共8页Jiwen Lu Yifan Niu Chanjuan Jin Chengheng Wu Hanyu Wang Yan Guan Ping Wang Xinghe Fan 
supported by the National Natural Science Foundation of China (22175149);the Natural Science Foundation of Hunan Province (NSFH 2021JJ30661)。
Achieving color-tunable room-temperature phosphorescence(RTP),especially including blue RTP from a single-component polymer still faces a formidable challenge.Herein,we wisely choose conformation-dependent phenothiazi...
关键词：polymeric room temperature phosphorescence color-tunable phosphorescence conformation-dependent TIME-DEPENDENT blue phosphorescence 
Cucurbit[8]uril-mediated multi-color fluorescence system for time-dependent information encryption被引量：1
《Science China Chemistry》2023年第4期1111-1119,共9页Biyan Lin Qian Wang Zhen Qi Hanren Xu Da-Hui Qu 
supported by the National Natural Science Foundation of China(22025503,22220102004);the Shanghai Municipal Science and Technology Major Project(2018SHZDZX03);the Fundamental Research Funds for the Central Universities;the Programme of Introducing Talents of Discipline to Universities(B16017);the Science and Technology Commission of Shanghai Municipality(21JC1401700);the Starry Night Science Fund of Zhejiang University Shanghai Institute for Advanced Study(SN-ZJU-SIAS-006)。
Programming microscopic assembly mode to control macroscopic property is an attractive research objective.In particular,controlling molecular assembly to control fluorescence is of considerable interest for developing...
关键词：host-guest systems FLUORESCENCE multi-color emission information encryption CUCURBIT[8]URIL 
Electrochemically time-dependent oxidative coupling/couplingcyclization reaction between heterocycles:tunable synthesis of polycyclic indole derivatives with fluorescence properties
《Science China Chemistry》2022年第10期1962-1967,共6页Zuozhou Ning Zhicheng Zhang Qingsong Yan Naifu Zhou Linzi Wen Xichao Peng Yu Tang Pengju Feng 
supported by Guangdong Basic and Applied Basic Research Foundation (2019A1515011743);the Pearl River talent program of Guangdong Province (Youth Top-Notch Talent,2017GC010302);Jinan University
A mild and practical protocol for selectively time-dependent dehydrogenative C–C coupling,as well as tandem couplingcyclization reaction between indoles or/and other heteroaromatics via electrochemically oxidative pr...
关键词：electro-organic chemistry C-C coupling polycyclic indols BIARYLS DEAROMATIZATION 
Analytical modeling of the junction evolution in single-molecule break junctions: towards quantitative characterization of the time-dependent process被引量：1
《Science China Chemistry》2019年第9期1245-1256,共12页Zhi-Chao Pan Jin Li Lijue Chen Yongxiang Tang Jia Shi Junyang Liu Jie-Lou Liao Wenjing Hong 
supported by the National Key R&D Project of China(2017YFA0204902);the National Natural Science Foundation of China(21722305,21673195,21703188,21790360);the Youth Innovation Promotion Association CAS(2015024)
The conductance through single-molecule junctions characterized by the break junction techniques consists of the through-space tunneling and through-molecule tunneling conductance, and the existence of through-space t...
关键词：BREAK JUNCTIONS SINGLE-MOLECULE CONDUCTANCE modeling THROUGH-SPACE tunneling 
Ab initio simulation of the sum-frequency generation response of optically active liquids in the presence of a dc electric field —determination of the absolute molecular configuration
《Science China Chemistry》2014年第10期1405-1408,共4页CHAMPAGNE Benot QUINET Olivier 
The calculations were performed on the computing facilities of the Consortium deséquipements de Calcul Intensif(CéCI),in particular those of the Plateforme Technologique de Calcul Intensif(PTCI)installed in the University of Namur,for which we gratefully acknowledge financial support of the FNRS-FRFC(2.4.617.07.F,2.5020.11)
Quantum chemical computations have been performed to evaluate the first and second hyperpolarizability quantities of the interference term, linear in the external static electric field, that appear in the electric fie...
关键词：second and third hyperpolarizabilities chirality nonlinear optics time-dependent Hartree-Fock 
Time-dependent density-functional theory for open electronic systems被引量：1
《Science China Chemistry》2014年第1期26-35,共10页ZHENG Xiao WANG RuLin 
supported by the National Natural Science Foundation of China(21103157,21233007,and 21322305);the Fundamental Research Funds for Central Universities(2340000034 and 2340000025);the Strategic Priority Research Program(B)of the CAS(XDB01020000)
Time-dependent density-functional theory(TDDFT)has been successfully applied to predict excited-state properties of isolated and periodic systems.However,it cannot address a system coupled to an environment or whose n...
关键词：TIME-DEPENDENT DENSITY FUNCTIONAL theory real-time electronic dynamics hierarchical EQUATIONS of motion 
Time-dependent relativistic density functional study of Yb and YbO被引量：2
《Science China Chemistry》2009年第11期1945-1953,共9页XU WenHua ZHANG Yong LIU WenJian 
Supported by the National Natural Science Foundation of China (Grant Nos. 20573003, 20625311 and 20773003);MOST of China (Grant Nos. 2006CB601103 and 2006AA01A119)
The low-lying electronic states of Yb and YbO are investigated by using time-dependent relativistic density functional theory,which is based on the newly developed exact two-component Hamiltonian resulting from symmet...
关键词：LANTHANIDE compound excited states f-orbital TRANSITIONS TIME-DEPENDENT RELATIVISTIC density functional theory exact TWO-COMPONENT HAMILTONIAN 
Time-dependent wave packet approach to the pulse delay effect upon RbI photoelectron spectrum
《Science China Chemistry》2006年第3期214-218,共5页LIU Chunhua MENG Qingtian ZHANG Qinggang 
This work was supported by the National Natural Science Foundation of China (Grant Nos.10474060 and 10574083) ;the Natural Science Foundation of Shandong Province of China (Grant No. Y2003A02).
The time-resolved photoelectron spectrum (TRPES) of Rbl molecule is simulatedusing the time-dependent wave-packet method. Both the normal three-photon ionization process andauto-ionization process are involved in the ...
关键词：TIME-DEPENDENT wave packet method  MULTIPHOTON IONIZATION (MPI)  TIME-RESOLVED PHOTOELECTRON spectrum (TRPES)  auto-ionization. 
Theoretical prediction on vibrational spectra of [Ar…Ar-H]+
《Science China Chemistry》2003年第4期321-329,共9页LI Wei(李巍) ZHAO Xinsheng(赵新生) 
国家自然科学基金，国家重点基础研究发展计划(973计划)
Centrosymmetric linear [Ar-H-Ar]+ and asymmetric linear [Ar…Ar-H]+ are two stable configurations of [Ar2H]+. Based on the global potential energy surface of [Ar2H]+ provided by our group recently, we calculated the v...
关键词：Ar2H+  VIBRATIONAL spectrum  TIME-DEPENDENT wave PACKET evolution  quantum TUNNELING effect. 
CO product distribution in the unimolecular dissociation of HCO被引量：1
《Science China Chemistry》2000年第5期449-458,共10页郭锐 赵新生 
The unimolecular dissociation of HCO ground state was investigated with the time-dependent full-quantum symplectic propagation based on the newest potential energy surface of the system. Calculated energy and widths o...
关键词：unimolecular DISSOCIATION HCO TIME-DEPENDENT SYMPLECTIC method RESONANCE state PRODUCT distribution. 
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