欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
位置：立项数据库 > 立项详情页
中文摘要：
真实体系光化学反应大多发生在溶液中，借助于时间和空间高分辨的光谱技术，人们对溶液光化学反应机理已经进行了广泛的实验研究。然而，理论计算模拟到目前为止主要集中在气相小分子光化学反应。本项目主要发展基于QM/MM近似的非绝热自由能途径优化和计算方法，模拟溶液中羰基化合物的光解离机理以及核酸环境中碱基的激发态特性和反应动力学；同时与不同的共振Raman光谱技术结合，重点探索激发态势能面Franck-Condon区域锥型交叉结构和内转换的溶剂效应。最终阐明溶液光化学反应及光生物过程的一些基本科学问题。
英文摘要：
non-adiabatic dynamics；the combined QM/MM method；aqueous photochemistry；Resonance Raman spectroscopies；
结论摘要：
在本项目研究中，我们发展了基于QM/MM近似的直接从头算非绝热动力学方法，研究了溶液中系列化合物的光化学反应，为实时定量描述复杂体系的光化学及光物理过程，提供了有效的方法。针对激发态的特点，我们拓展了基于QM/MM的微扰自由能数值计算方法，用于研究溶光反应化学反应，可靠的处理了分子光化学反应机理溶剂涨落及熵效应。我们应用QM/MM组合方法，阐明萤火虫的发光体、发光态和蛋白的环境效应。同时在系列体系的共振拉曼光谱中观察到很强的非全对称模的泛频，发现不同电子态的强相互作用是泛频出现的关键，且与不同电子态的势能面交叉直接相关，从而使共振拉曼光谱成为研究激发态Franck-Condon区域势能面交叉动力学的简单有效工具。
成果综合统计
期刊论文
会议论文
专利
获奖
著作
期刊论文
Phosphorescent mechanism for single-dopant white OLED of FPt: electronic structure and electron exch
Vibronic coupling and excited-state reaction dynamics of pyrazine in 1 1B2u (1pp*) state by resonanc
Effects of Antimicrobial Peptide Revealed by Simulations: Translocation, Pore Formation, Membrane Co
Probing Highly Efficient Photoisomerization of a Bridged Azobenzene by a Combination of CASPT2//CASS
Photo-induced isomerization of ethylene-bridged azobenzene explored by ab initio based non-adiabatic
Excited State Structures and Decay Dynamics of 1,3-Dimethyluracils in Solutions: Resonance Raman and
ON-OFF Mechanism of a Fluorescent Sensor for the Detection of Zn(II), Cd(II), and Cu(II)Transition M
The combined CASPT2 and CASSCF studies on photolysis of 3-thienyldiazomethane and subsequent reactio
Concerted Asynchronous Hula-Twist Photoisomerization in the S65T/H148D Mutant of Green Fluorescent P
Structural dynamics of phenylisothiocyanate in the light-absorbing excited states: Resonance Raman a
Photoinduced Proton Transfer and Isomerization in a Hydrogen-Bonded Aromatic Azo Compound: A CASPT2/
Mechanism of Water Oxidation to Molecular Oxygen with Osmocene as Photocatalyst: A Theoretical Study
State-specific heavy-atom effect on intersystem crossing processes in 2-thiothymine: A potential pho
Decay dynamics of alpha,beta-carboxylic methyl esters (CH3OCOCH:CHR) in the lower-lying excited stat
Vibronic-Coupling and Excited State Reaction Dynamics of Pyrazine in 1B2u State by Resonance Raman S
Mechanism investigation of ketone hydrogenation catalyzed by ruthenium bifunctional catalysts: insig
Exploring Concerted Effects of Base Pairing and Stacking on the Excited-State Nature of DNA Oligonuc
Synchronous concerted multiple-body photodissociation of oxalyl chloride explored by ab initio-based
Theoretical insight towards the photo-dissociation dynamics of O-3-H2O complex: Deep understanding t
相关项目
方维海的项目