【摘 要】
:
In this talk, we will first report several OM2/MRCI nonadiabatic dynamics simulation applications in our group, including ultrafast excited-state proton tra
【机 构】
:
Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany
【出 处】
:
International Conference on Theoretical and High Performance
论文部分内容阅读
In this talk, we will first report several OM2/MRCI nonadiabatic dynamics simulation applications in our group, including ultrafast excited-state proton transfers (ESIPTs) in green fluorescence protein (GFP) chromophore [1], in indigo model [2], and in aromatic Schiff-base molecule [3], and ultrafast photo-induced Wolff-rearrangement reactions [4].In addition, new applications of surface-hopping dynamics simulation methods, e.g.for simulating complicated photodynamics with competitive channels [3] even with an extended conical intersection seam [4] and for simulating nonequilibrium H/D isotope effect associated with an ultrafast ESIPT [5], will be presented.
其他文献
厨房不仅是一个制造美味的地方,它还有个新用途,那就是用来治病。别看很多东西都不起眼,可是,一有个头疼脑热的,还真能派上用场,而且没有副作用。像洋葱、土豆、燕麦等这些我们每天吃的食物不仅充饥果腹,还均具备着特殊的防病治病作用。 应该说,以食物来防病治病,成了现今保持健康的一条捷径。因此,特向你推荐以下各种“食物医生”。 “内科医生” 啤酒→心脏病 实验证明,如果保持一天喝一杯啤酒
[目的/意义]开展知识产权合作已经成为“一带一路”建设的重要内容,了解中国与“一带一路”沿线国家的专利布局和竞合现状,能够为政府和企业间的技术合作以及科研创新机构选
Microscopic solution dynamics is a central topic in the condense matter sciences.Optical spectroscopies play important roles in the investigations in this f
Recent developments in Coupled-Cluster (CC) theory of excited states, which allow the application of these expensive methods for nucleobases and even for th
采用定量与定性相结合的方法,以中国与日本的初中数学课程中“图形的全等变换”为研究对象,从课程目标、内容广度、内容深度、教学建议四方面进行比较分析.研究结果表明:在课
Because of their complicated electronic structures, significant relativistic effects, high coordination number and diverse structures, actinide complexes ha
一、避开长江口拦门沙,加强跨省市区域合作。 有专家认为,长江口深水航道的整治工程是解决上海深水航道和深水港区的最佳途径。愚以为,这一项目投资量大、技术问题复杂、周
M(o)ssbauer spectroscopy _nds widespread use in bio-inorganie chemistry, in studies of materials and catalysis and has even been employed to explore the sur
The optoelectronic properties of molecular materials, including light-emitting spectrum and quantum efficiency, charge carrier mobility, thermoelectric figu
产教融合是职业教育的重要议题.目前对产教融合的理解要再拓展、再深化:它是教育理论,也是经济理论,还是社会理论.换言之,产教融合是集成的大理论.反思以往实践,产教融合的问