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第十届全国计算(机)化学学术会议

作者： Jun Lia,Ti Fang Miaob,Kang-Cheng Zheng~*b,and Liang-Nian Jib~(13) a Department of Chemistry,Guangdong Institute of Education,Guangzhou,510303,b School of Chemistry and Chemical Engineering,Sun Yat-Sen University,Guangzhou,510275,

The interactions of Ru（Ⅱ） polypyridyl-type complexes with DNA have attracted considerable attention since the *** have very abundant photophysical and photochemical properties,and thus can be used in DNA-structure probes and DNA molecular"light switches",*** theoretical studies on the electronic structure,DNA-binding and absorption-spectral properties of molecular"light-switch"complex[Ru（phen）（phehat）]（phen =1,10-phenanthroline;phehat=1,10-phenanthroline[5,6-b]1,4,5,8,9,12-hexazzatriphenylene） in aqueous solution have been carried out using density functional theory（DFT） and time-dependent DFT（TDDFT） methods.

关键词： Ru(Ⅱ) complex DNA-binding Spectral property DFT/ TDDFT calculation

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Adsorption of NO on M/c-ZrO2(110)(M=Ru,Rh) Surface:A Density Functional Theory Study

Adsorption of NO on M/c-ZrO2(110)(M=Ru,Rh) Surface:A Density...

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第十届全国计算(机)化学学术会议

作者： Ya-Li Yang,Wen-Kai Chen Department of Chemistry,Fuzhou University,Fuzhou 350108,

The adsorption of nitric oxide on M/c-ZrO(110)(M=Ru,Rh) Surface has been studied with periodic slab model by PW91 approach of GGA within the framework of density functional *** results of geometry optimization indicated that the hollow site is stable energetically for Ru and Rh atoms adsorption on c-ZrO(110) surface and the hollow-M-NO model is stable energetically for nitric oxide molecule adsorption on M/c-ZrO(110) *** calculated the stretching vibrational frequencies,Mulliken charges and density of states of nitric oxide adsorption on M/c-ZrO(110) *** also studied double nitric oxide molecules adsorption on M/c-ZrO(110) *** linear synchronous transit and quadratic synchronous transit approaches were used to search the transition state for dissociation reaction. These results indicated that NO dissociated on M/ZrO(110) surface and form M-O surface species,with elimination of N or NO.

关键词： Density functional theory nitric oxide Ru Rh c-ZrO2 adsorption

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Density Functional Theory Study of CO Catalytic Oxidation on Co2B2/TiO2（110） Surface

Density Functional Theory Study of CO Catalytic Oxidation on...

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第十届全国计算(机)化学学术会议

作者： Qing-Song Zeng,Wen-Kai Chen,Ling-Ling Wang (Department of Chemistry,Fuzhou University,Fuzhou 350108,China)

Titanium dioxide with CoB amorphous alloys nanoparticles deposited on the surface is known to exhibit higher catalytic activity than the CoB amorphous.A study of the structure of such system is necessary to understand this effect.A quantum chemical study of CoB on the TiO（110） surface was studied using periodic slab model within the framework of density functional theory（DFT）.The results of geometry optimization indicate that the most stable model of adsorption was CoB cluster adsorbed on the hollow site with the adsorption energy of 439.3 kJ/*** adsorption of CO and O was further *** results indicate that CO and O are prefer to adsorb on the Co2 site,the co-adsorption of CO and O show that the CoB is quite active for the oxidation of CO in the presence of oxygen,leading to the formation of CO.

关键词： TiO Density Functional Theory Study of CO Catalytic Oxidation on Co2B2/TiO2 Surface

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An Experimental Study on the Similarity Performance of HMM-based Parametric Speech Synthesis

An Experimental Study on the Similarity Performance of HMM-b...

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第十届全国人机语音通讯学术会议暨国际语音语言处理研讨会

作者： Zhen-Hua Ling, Yu Hu (iFLYTEK Research, Hefei, China 230027)

The similarity between the speaker characteristics of synthetic speech and the natural voice of target speaker is an important measurement to evaluate the performance of a speech synthesis system. However, the similarity performance of the HMM-based parametric speech synthesis method is generally unsatisfactory. This paper studies the factors that may cause such similarity degradation by a group of subjective listening tests. These factors include the influence of speech vocoder, the statistical model based generation of duration, F0 and spectral parameters, and rapid voice building by model adaptation. The results show that the generated duration and spectrum parameters are the major reasons that impair the speaker characteristics of synthetic speech. Hence, we experiment by increasing the number of distributions for context-dependent phone duration modeling and introducing unit selection method into spectral parameter generation to improve the similarity performance. The results of listening tests prove that these two means can improve the similarity performance effectively and preserve the naturalness of synthetic speech at the same time.

关键词： Speech synthesis hidden Markov model similarity performance parameter generation

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Speech Source in Speech Synthesis

Speech Source in Speech Synthesis

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第十届全国人机语音通讯学术会议暨国际语音语言处理研讨会

作者： Kong Jiangping Dept. of Chinese and Research Center of Chinese Linguistics University,China HKPEAC, Faculty of Education, the University of Hong Kong,Hong Kong

This paper is concerned with the study on speech source and speech synthesis through the methods of acoustics, EGG and dynamic glottis, and the method of formant speech synthesis. From the viewpoint of phonetics and speech science, speech production includes three aspects which are speech source, speech resonance and lip radiation. But now the methods in the speech engineering usually do not following the principle of production, because we are lack of knowledge of the speech production. In this research, we studied the speech source through acoustical signal, EGG signal and high-speed image signal and then main parameters which are of the main properties of speech source are extracted for synthesis. Depending on the research, a formant synthesis system has been established for improving the properties of speech source and speech source models. According to our study, we have set up a dynamic glottis model in the synthesis system, which can be used for the purpose of the speech research and speech singineering.

关键词： frame image Speech Source in Speech Synthesis

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第十八届全国计算机辅助设计与图形学学术会议征文

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计算机工程与设计 2014年第3期35卷 F0004-F0004页

2014年10月17—19日中国武汉http：／／***／由中国计算机学会主办的第十八届全国计算机辅助设计与图形学学术会议（CAD／CG2014，会议编号：***．14-02N）将于2014年10月17-19日在湖北武汉举行。本次CAD／CG2014会议与第十届中国计算... 详细信息

2014年10月17—19日中国武汉http：／／***／由中国计算机学会主办的第十八届全国计算机辅助设计与图形学学术会议（CAD／CG2014，会议编号：***．14-02N）将于2014年10月17-19日在湖北武汉举行。本次CAD／CG2014会议与第十届中国计算机图形学大会（Chinagraph’2014）联合举行，由武汉大学计算机学院承办，武汉大学测绘遥感信息工程国家重点实验室协办，两会共享各项学术活动。CAD／CG2014将主办计算机辅助设计、计算机图形学、虚拟现实、可视化、电子设计自动化、数字文化遗产等专题研讨会。会议将邀请多名国际国内学术界和产业界有影响力的教授专家做特邀报告，介绍国际前沿学术际动态及产业界最新研发动态。会议还将邀请高校、工业界同行展示其最新研究成果。欢迎一切从事计算机辅助设计、图形学、计算机动画等领域研究的专家学者、专业技术人员和青年学生踊跃投稿，进行广泛学术交流、展示最新成果，并就热点问题进行专题研讨。

关键词：计算机辅助设计计算机图形学学术会议会议征文国家重点实验室电子设计自动化专题研讨会武汉大学

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征文通知:第十八届全国计算机辅助设计与图形学学术会议(CAD/CG2014)

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小型微型计算机系统 2014年第5期35卷 1064-1064页

由中国计算机学会主办的第十八届全国计算机辅助设计与图形学学术会议（CAD／CG2014，会议编号：CCF—TC-14-02N）将于2014年10月17—19日在湖北武汉举行．本次CAD／CG2014会议与第十届中国计算机图形学大会（Chinagraph’2014）联合举... 详细信息

由中国计算机学会主办的第十八届全国计算机辅助设计与图形学学术会议（CAD／CG2014，会议编号：CCF—TC-14-02N）将于2014年10月17—19日在湖北武汉举行．本次CAD／CG2014会议与第十届中国计算机图形学大会（Chinagraph’2014）联合举行，由武汉大学计算机学院承办，武汉大学测绘遥感信息工程国家重点实验室协办，两会共享各项学术活动．CAD／CG2014将主办计算机辅助设计、计算机图形学、虚拟现实、可视化、电子设计自动化、数字文化遗产等专题研讨会．会议将邀请多名国际国内学术界和产业界有影响力的教授专家做特邀报告，介绍国际前沿学术际动态及产业界最新研发动态。会议还将邀请高校、工业界同行展示其最新研究成果．欢迎一切从事计算机辅助设计、图形学、计算机动画等领域研究的专家学者、专业技术人员和青年学生踊跃投稿，进行广泛学术交流、展示最新成果，并就热点问题进行专题研讨．

关键词：计算机辅助设计计算机图形学武汉大学学术会议征文通知中国国家重点实验室电子设计自动化

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一种细梗胡枝子提取物的结构和抗氧化活性的密度泛函研究

一种细梗胡枝子提取物的结构和抗氧化活性的密度泛函研究

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第十届全国计算(机)化学学术会议

作者：李敏杰彭淳容陆文聪上海大学理学院化学系

作为民间治疗各种肾炎药材的细梗胡枝子具有显著的抗氧化活性,刘扬课题组从细梗胡枝子中提取出了5-羟基-6-甲基-2’-甲氧基-[6",6"-二甲基吡喃（2",3":7,8）][6’’’,6’’’-二甲基吡喃（2’’’,3’’’:4’,5’... 详细信息

作为民间治疗各种肾炎药材的细梗胡枝子具有显著的抗氧化活性,刘扬课题组从细梗胡枝子中提取出了5-羟基-6-甲基-2’-甲氧基-[6",6"-二甲基吡喃（2",3":7,8）][6’’’,6’’’-二甲基吡喃（2’’’,3’’’:4’,5’）]-（2S）二氢黄酮（Ⅰ）化合物,并从实验上证实其在提取物中具有最强的抗氧化活性。本文利用密度泛函理论DFT/B3LYP方法首次对该化合物的分子结构和抗氧化活性进行了研究,获得了化合物Ⅰ的中性分子、自由基和自由基阳离子的稳定几何构型和能量。通过对其分子轨道特征进行分析,确定了A环和A’环是参加化学反应的活性部位,自然轨道分析亦得到相同的结论。为判断其抗氧化活性,本文预测了化合物Ⅰ的电离势值（6.66 eV）和均裂O-H键解离能值（92.3 Kcal mo1-1）,通过分析比较,发现电离势是决定其抗氧化活性的最重要参数。很显然,电子转移-质子转移而非H原子转移是该化合物具有强抗氧化活性的机理。以上研究表明A环是黄酮类化合物的抗氧化活性部位,和实验结果一致,值得一提的是本文首次发现A’环也是重要的抗氧化活性部位。本文为设计新型高效黄酮类抗氧化剂、研究黄酮类化合物的构效关系和抗氧化机理提供了理论依据。

关键词：细梗胡枝子提取物分子结构抗氧化活性键解离能电离势密度泛函

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The Formation of Co3+@Ge106-Cluster:Is It Possible?

The Formation of Co3+@Ge106-Cluster:Is It Possible?

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第十届全国计算(机)化学学术会议

作者： Wenjie Chen,Yunfei Li,Yongfan Zhang and Xin Huang~* Department of Chemistry,Fuzhou University,Fuzhou,Fujian,350108,P.R.China and State Key Laboratory of Structural Chemistry,Fuzhou,Fujian,350002,P.R.China,

Ten-vertex Zintl cluster ions are of interest because of their ability to accommodate interstitial transition metal ***,the centered ten-vertex polyhedra in such Zintl cluster ions are known to have different shapes depending on the central metal atom and the skeletal electron ***,F（a|¨）ssler's group reported the synthesis and structural characterization of the first ligand-free cobalt-centered germanium cluster[Co@Ge],which exhibits a D pentagonal prismatic *** current work of our interest is the formation of [Co@Ge] cluster which might be viewed as Co@*** D pentagonal antiprism structure A was found for the cluster Ge,with an skeletal-electron count of 26=2n+6 for n=10. It is in accord with the Wade-Mingos rules for arachno 10 vertex *** insertion of a metal ion Co（Ⅲ） into the center（structure B） leads to rotation of one pentagonal face relative to the other to give pentagonal prismatic structure C.

关键词： cobalt-centered germanium cluster skeletal electron count

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Prediction of human microRNA precursors using graph properties and random forest

Prediction of human microRNA precursors using graph properti...

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第十届全国计算(机)化学学术会议

作者： Jiamin Xiao,Daichuan Ma,Yizhou Li and Menglong Li College of Chemistry,Sichuan University,Chengdu 610064,P.R.China

MicroRNAs(miRNAs) are short non-coding RNA molecules of～22 nucleotide(nt) in length that can affect stability and/or translation of messenger *** the biogenesis procedure of a mature miRNA,the stem-loop structure of pre-miRNA acts as not only the structure motif,but also a substrate for *** indicates the characteristic of stem-loop hairpin structure play an important role in the regulation mechanism of *** this work,we demonstrate that specific properties of graphs that represent the predicted pre-miRNA secondary structure reflect functional information.A random forest algorithm is performed for classifying human pre-miRNA molecules from both pseudo hairpins and other non-coding RNA based on their graph *** algorithm is demonstrated to be more robust,and when combined with existing methods,leads to a significant improvement of prediction ***, Functional information of miRNA can be well reflect in graphs properties,which are expected valuable for understanding the mechanism of microRNA-mRNA interactions and designing experiments.

关键词： MicroRNAs precursor graph property random forest

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