Theoretical studies on excited states of biorelated systems from gas phase to aqueous solution
Theoretical studies on excited states of biorelated systems from gas phase to aqueous solution
复制标题
生物相关系统从气相到水溶液激发态的理论研究
DOI：
10.1002/qua.24879
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发表时间：
2015
影响因子：
2.2
通讯作者：
Z. Cao
中科院分区：
文献类型：
--
作者：
Junfeng Li;Xugeng Guo;Yuan Zhao;Z. Cao
分子的激发态性质在理解分子的光物理和光化学行为中起着至关重要的作用。随着计算方法的快速发展，生物相关系统的低态得到了广泛的理论研究。在这里，我们回顾了我们最近的工作在选定的核碱基及其相关系统的激发态在气相和凝聚相。模拟的香豆素电子光谱再现了实验光谱的带形，为合理分配观测谱带提供了依据。采用量子力学和分子力学（QM/MM）相结合的方法，研究了核酸碱基及其类似物在气相和水溶液中的吸收光谱和激发态动力学，并进行了表面跳跃的QM/MM动力学模拟.在大量计算和动力学模拟的基础上，讨论了溶剂对激发态的影响及其动力学行为。V C 2015 Wiley Periodicals，Inc.
Excited-state properties of molecules play a pivotal role in understanding their photophysical and photochemical behaviors. With the fast development of computational methodologies, the low-lying states of biorelated systems have been extensively investigated theoretically. Here, we review our recent works on the excited states of selected nucleobases and their related systems in the gas and condensed phases. The simulated electronic spectra of coumarin reproduce the band shape of experimental spectra and provide a basis to reasonably assign the observed bands. The absorption spectra and the excited-state dynamics of nucleic acid bases and their analogs in the gas phase and in aqueous solution have been explored by the combined quantum mechanics and molecular mechanics (QM/MM) calculations and QM/MM-based dynamics simulations with surface hopping. Based on extensive calculations and dynamics simulations, the solvent effects on the excited states and their dynamical behaviors have been discussed. V C 2015 Wiley Periodicals, Inc.
影响因子：
5.6
作者：
Schüttelkopf, AW;Hardy, LW;Hunter, WN
通讯作者：
Hunter, WN
影响因子：
7.3
作者：
KASHMAN, Y;GUSTAFSON, KR;BOYD, MR
通讯作者：
BOYD, MR
影响因子：
2.9
作者：
HEVEL, JM;MARLETTA, MA
通讯作者：
MARLETTA, MA