Theory and algorithms for the excited states of large molecules and molecular aggregates

来源 :中国科学:化学英文版 | 被引量 : 0次 | 上传用户:ttt11121
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
This project aims to attack the frontiers of electronic structure calculations on the excited states of large molecules and molecular aggregates by developing novel theoretical and computational methods. The methodology development is especially based on
其他文献
在经常的温度和压力的条件下面,有非线性的化学反应的机制上的不同化学部件的样品的不同影响将引起非线性的化学反应系统的潜在时间的关系曲线的不同变化。把它用作字符,并且用
层次地订的 macro-mesoporous TiO2 电影(Ti-Ma-Me ) 在做氟的符号的听氧化物(FTO ) 上被制作通过监禁的底层自己组装方法。准备 Ti-Ma-Me 拥有周期性地订的结构和一个大特定
Three new isostructural binuclear transition metal complexes with azido ion and 1,2-bis(3-(pyridin-2-yl)-1H-pyrazol-1-yl)ethane (bppe), formulated as [M2(N3)2(b
为 N-Cbz 的合成的一个有效方法 -- aminoalkanesulfonamides 被描述。N-Cbz -- aminoalkanesulfona-mides 乐意地从许多氨基的白酒在好收益被准备包括光学地活跃的,经由有本
A representative acetate-(5-methylimidazole)-methanol system has been employed as a model of catalytic triad in serine protease to validate the formation proces
The development of genetically encoded,wavelength-tunable fluorescent proteins has provided a powerful imaging tool to the study of protein dynamics and functio
In an effort to investigate the status of human exposure to PBDEs in China,available monitoring data in human specimens(including breast milk,serums,and blood)
An indium tin oxide(ITO)electrode coated with monolayer TiO2/[Ru(phen)2(dC18bpy)] 2+ (phen=1,10-phenanthroline, dC18bpy=4,4′-dioctadecyl-2,2′-bipyridyl)hybrid
在这个工作,我们为敏化染料的太阳能电池(DSC ) 表明一个新有点没有磅的相反的电极。Polypyrrole-cobalt-carbon (PPY-Co-C ) nanocomposites 与低费用和简单准备的优点,在支持
因为他们的低费用,非毒性,稳定性,和潜在的应用, nanostructures 的设计和制造在工业和技术基于钛二氧化物(TiO2 ) 吸引了许多注意。最近,一个维(1D ) 组织了 titanates 被用作钛