TD-DFT相关论文
Based on density functional theory(DFT)and time-dependent density functional theory(TD-DFT),the effects of substituent o......
Spectroscopic and Phosphorescent Modulation in Tetraphosphine-Supported PtAg2 Heterotrinuclear Alkyn
A series of highly phosphorescent PtAg2 heterotrinuclear alkynyl complexes with bis[((diphenylphosphino)methyl)phenylpho......
Synthesis and Photophysical properties studies of Pt2Ag Heterometallic Alkynyl Complexes based on 2,
A series of Pt2Ag heterotrinuclear alkynyl complexes based on 2,5-bis(diphenylphosphine)thiophene(PTP), trans-[Pt2Ag{μ-......
A boron-dipyrromethene(BODIPY)dye is rational designed by adding a styryl substituent with hydroxyl and nitro group,whic......
The storage and efficient conversion of energy is very important for modern society.Organic-inorganic perovskite solar c......
A fluorescent In-MOF constructed from [Quinoxaline-2,3(lH,4H)dione](QD):an experimental and computat
The regular assembly of organic chromophores into ordered supramolecular solids has received lots of attentions for deve......
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Biscaesalmins A and B from Caesalpinia minax, highly oxidized dimeric cassane diterpenoids as interl
To search naturally occurring interleukin-1β (IL-1β) inhibitors, biscaesalmins A (1) and B (2), two highly oxidized di......
在量子化学B3LYP/6-31+G*和CIS/6-31+G*水平下分别优化了间位和对位2-(2-羟苯基)苯并噻唑氨基取代衍生物(4-AHBT和5-AHBT)基态和第......
Theoretical study of low-lying excited states of molecular aggregates. I. Development of linear-scal
The project aims to develop an integrated linear-scaling time-dependent density functional theory (TD-DFT) for studying ......
本文制备了一种以羧基联吡啶为桥联配体的Ir(Ⅲ)-Eu(Ⅲ)双金属配合物,并且进行了详细的光物理性质表征.该配合物具有高的光致发光......
采用密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)研究了气相水杨酸(SA)分子的激发态氢键动力学过程。通过对水杨酸分子基态和激......
过渡金属化合物在工业生产和理论研究中的价值与日剧增,它们的众多性质被应用在实际生产和基础研究中,尤其是其高效的催化性和还原......
由于荧光探针可以简单、快速和高效地对分析物进行实时定位、进行检测分析,因此,荧光探针在生物、化学的分析检测中具有独特的优势......
有机金属配合物是一类十分重要的三阶非线性光学(NLO)材料,与纯有机材料相比,通过改变金属和配体环境可实现对有机金属配合物能级......
近年来,随着科技的快速发展,越来越多的高新技术产品进入到了人们的生产和生活中。然而,由于高新技术产品由于存在巨大的利润空间,......
Synthesis, Crystal Structure, Theoretical Studies and Sensitive Response toward Fe3+ of a Novel Trip
本文通过对荣华二采区10...
应用MP2和CIS方法分别优化了IrR(CO)(PH3)2(mnt)[mnt=maleonitriledithiolate;R=H(1),CH3(2),Br(3)]系列配合物的基态和激发态几何......
本文通过对荣华二采区10...
采用密度泛函(DFT)方法B3LYP/Gen,在Pu为SDD基组、H为6-311++G**基组水平上优化得到了分子轴方向不同电偶极场(-0.005-0.005a.u.)......
Theoretical Studies on Electronic Spectrum Property of 2-(2-Hydroxyphenyl) pyridine Via Time-depende
本文通过对荣华二采区10...
为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7......
采用自旋限制和非限制B3LYP/UB3LYP方法分别优化了系列Os(Ⅱ)二亚胺配合物[Os(L)2(CN)2(phen)][phen=1,10-邻二氮杂菲;L=PH3(1),二......
Theoretical Determination of Influence of the Metallic State of Oxidation toward Cytotoxic Activity:
Ruthenium complexes present two states of oxidation that are Ru(II) and Ru(III). Both are assumed to present cytotoxic a......
采用Gaussian 09软件,利用密度泛函理论和含时密度泛函理论方法,在B3LYP方法和混合基组(Fe(Ⅱ)采用赝式基组Lan2dz;N、O采用6-311+......
Theoretical Studies on Electronic Spectrum Property of 2-(2-Hydroxyphenyl) pyridine Via Time-depende
The geometrical structures of 2-(2-hydroxyphenyl) pyridine(PP) and its protonation states were optimized by means of the......
采用量子化学密度泛函理论(DFT)在B3LYP/6-31G*水平上对丹参酮Ⅰ、丹参酮ⅡA、隐丹参酮3个典型的丹参酮类化合物分子几何构型进行......
采用密度泛函(DFT)方法B3LYP/Gen,在Pu为相对论有效原子实势(RECP)基组水平上计算优化得到了分子轴方向不同电偶极场(-0.002～0.002 ......
Theoretical Study of the Molecular and Electronic Structures of CPDT-TCNQ and Its Difluoro and Dimet
CPDT-TCNQ and its derivatives are good candidates for charge-transfer acceptors.In this work, the electronic ground and ......
Excited state structures and spectroscopic properties of mercury( Ⅱ ) complexes, Hg-TFT( 1 ) and its electronwithdrawin......
采用密度泛函（DFT）方法B3LYP／Gen，在Pu为相对论有效原子实势（RECP）基组水平上计算优化得到了分子轴方向不同电偶极场（-0．005～0．005a．u．）作用下，Pu......
以密度泛函和含时密度泛函为理论基础,通过Gaussion03程序,应用密度泛函中的B3LYP方法,在6-31G（d）基组下,对2,2’-联吡啶基嘧啶桥连C......
采用密度泛函和含时密度泛函方法在6-311g**基组水平上对比研究了八极矩外电场对CH3自由基的几何构型、轨道能级分布、激发能、振......
用从头算HF和密度泛函B3LYP方法对4种4-N, N-二苯胺基均二苯乙烯类化合物4-N, N-二苯胺基均二苯乙烯（a）、2-氯-4＇-N, N-二苯胺基均二......
采用 B3LYP/6-31＋G（d）-LANL2DZ 方法优化了三种 Ni（II）的席夫碱配合物基态的几何构型,并在相同水平下进行了频率分析以确认稳定点的性质......
采用密度泛函理论以及B3LYP方法和单激发组态相互作用（CIS）方法分别优化了一系列[Os^（Ⅱ）（CO）3（tfa）（L）]（tfa为三氟乙酸；L=O^O，O^N，N^N（3），其中O^O为......
取代的卟啉类衍生物在气敏传感器方面具有广泛的应用前景.本文采用了密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）研究了四种不同取代......
MP2 method and different functionals such as M06-HF, M06-2X, CAM-B3LYP, PBE0, B3LYP and M06L incorporatingdifferent XC a......
以密度泛函和含时密度泛函为理论基础,通过Gaussion03程序,应用密度泛函中的B3LYP方法,在6-31G（d）基组下,对[Fe（CH3bipy） （NCS）2]2bpym及......
8-巯基喹啉已经被广泛用于合成具有各种发光性能的配合物^[1-2]，8-巯基喹啉中巯基上的H原子被各种取代基取代后形成的配体，也可以形......
在分子水平研究新型人工光俘获材料对于太阳能电池的发展具有重要意义。本文采用TD-DFT方法研究了卟啉-富勒烯（P-C国）体系的光诱导电......
采用明尼苏达密度泛函(M06-2X)在6-31G(d)的基组水平上对C6F12O分子在不同外电场强度(0.000a.u.~0.040a.u.)下进行了计算。分析了......
运用含时密度泛函理论（TD-DFT）方法和以环己烷为溶剂的可极化连续模型（PCM）,研究了2-[2-（1 H-pyrrol-2-yl）-cyclopent-1-enyl]-pyridine（7......
运用含时密度泛函理论（TD-DFT）方法,在以苯为溶剂的可极化连续模型（PCM）下,研究了2,4,6-三（9-咔唑基）-间苯二腈（3CzIPN）分子发生热活化延迟......
