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silver2_1

★ ★ ★ ★ ★
zzgyb(金币+5,VIP+0):新年快乐！
【老师/博士姓名】王宝山
【研究方向】理论与计算化学
【使用程序/方法】
【所在单位】武汉大学化学与分子科学学院
【联系方式】Email: wangb@chem.whu.edu.cn
Tel： 027-68756347 Fax：027-68754067
【单位&个人主页】http://www.chem.whu.edu.cn/szdw_show.aspx?id=1433
【简介】基本简历及科研介绍
简历：
1990年至2000年获山东大学化学学士、硕士、博士。2000年至2003年在美国Brookhaven National Laboratory 和Argonne National Laboratory做博士后研究（Postdoctoral Research Associate）。2004年至今武汉大学化学与分子科学学院任教。已在理论和计算化学领域发表学术论文30多篇。
研究方向简介（Research Projects）
This laboratory is interested in both quantum mechanics and molecular mechanics. The major interest is to discover new chemistry in the filed of atmosphere, combustion, solution, materials, and biomolecules. Molecule geometries(bond structures, crystal phase, solvation structures), electronic properties (tensors, diople, polarization, hyperpolarization, charges, orbitals), spectral properties (UV, infrared, raman, NMR, CD, band structure, DOS), and reactions (mechanism, kinetics, dynamics) can be predicted theoretically with a high accuracy.
Theoretically, the efficient semi-empirical quantum chemistry methods have been developed to estimate the thermo-chemical data for gas, liquid, and solid. The specific property parameterized density functional theory has been developed for the simulation of chemical reaction and for the prediction of the chemical properties such as NMR chemical shifts.
The software we developed includes:
HEDM: a fast calculator for the high energetic density materials
    DiDyn: a quasi-classical trajectory simulation software using on-the-fly ab initio methods for MD
WinDFTB: a semi-empirical tight-binding program running on windows platform.
RRKM-TST: a program to calculate the T, P-dependent kinetics for complex reactions.
Computationally, we use various quantum chemistry and molecular mechanic softwares to investigate the following chemical problems:
(1) The chemistry in solution.
         Electronic structures of the solvated molecules, depending on the temperature, the concentration, the pH, etc. can be simulated using first principle method. The solvated structure, IR/Raman spectra, diffusion, coordination number, and hydrogen-bond lifetime can be obtained theoretically.
         The chemical reactions in solution is simulated using meta-dynamics.
         CPMD is the key software. VMD and JMOL for visualization.
(2) The interaction between small molecules and macromolecules
         Using hybrid QM/MM methods, the interaction energy between the small molecules (guest) and the macromolecules (host) is calculated. The study is extremely useful for molecular design.
         Softwares: Gaussian03, DFTB, Mopac, Amber, BOSS, Gromos, Gaussview
(3) Mechanism and kinetics of the complex chemical reactions
         We are able to characterize the detailed reaction pathways by exploring the potential energy surface and the corresponding kinetic information such as rate coefficient and branching ratios for each product channel can be obtained straightforwardly. Besides the gas-phase reactions of interest in atmosphere and combustion, the solvent effect and the confined environments such as nanotubes can be simulated using various solvation models and QM/MM methods, respectively.
         Software: Gaussian03, Molpro, RRKM-TST, Variflex, Polyrate
(4) Material simulation and surface reactions
         This study is to discover the properties of the bulk materials at different conditions. The catalysis reaction mechanism can be obtained by simulation of the chemical reactions on the surfaces.
         Software: MaterialsStudio (DMol, CASTEP, Discover)
(5) The other topics of our interest include: structure-activity relationship, electronic excited state, radical complexes.
实验室硬件设备：
AMD Opteron computers, SGI origin350, PC cluster.
科研项目：
全国优秀博士论文作者专项基金
湖北省青年杰出人才基金
留学回国科研启动基金
国家自然科学基金面上项目
新世纪优秀人才支持计划项目
国防973课题
学术论文：
1. "Ab initio study of the reaction of propionyl (C2H5CO) radical with oxygen (O2)", Hua Hou and Baoshan Wang, J. Chem. Phys. 2007, 127, 054306.
2. “Computational study of the reaction of atomic oxygen with acetone in thegas phase”, Hua Hou; Y. Li; Baoshan Wang, J. Phys. Chem. A. 2006, 110, 13163.
3. “Hydrolytically stable tricoordinate chiral bicyclo[4.4.0]diboronic ester: synthesis, structural characterization, and theoretical Investigation”, Yan Zhou, Zixing Shan, Baoshan Wang, and Peng Xie, Organometallics 2006, 25, 4917.
4. “Ab initio study of the potential energy surface for the OH+CO --> H+CO2 reaction”, Xinli Song, Jicun Li, Hua Hou, and Baoshan Wang, J. Chem. Phys. 2006, 125, 094301.
5. “Computational study of the reaction of chlorinated vinyl radical with molecular oxygen (C2Cl3 + O2)”, Huan Wang, Jicun Li, Xinli Song, Yuzhen Li, Hua Hou, Baoshan Wang, Hongmei Su, and Fanao Kong, J. Phys. Chem. A 2006, 110, 10336.
6. “A systematic computational study of the reactions of HO2 with RO2: the HO2 + C2H5O2 reaction”, Hua Hou, Jicun Li, Xinli Song, and Baoshan Wang,* J. Phys. Chem. A 2005, 109, 11206.
7. “Mechanistic and kinetic study of the O + CH3OCH2 reaction and the unimolecular decomposition of CH3OCH2O”, Xinli Song, Hua Hou and Baoshan Wang,* Phys . Chem. Chem. Phys. 2005, 7, 3980
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silver2_1

★ ★ ★ ★ ★
zzgyb(金币+5,VIP+0):新年快乐！
【老师/博士姓名】姚建华
【研究方向】化学信息学（Chemoinformatics）方法和应用，包括应用现代信息技术来处理、分析和利用化学数据，光谱数据的自动解释与模拟，结构解析和生物活性先导结构的发现，计算机辅助合成化学的方法研究及其在药物、农药和材料设计，中药现代化中的应用研究。
【使用程序/方法】
【所在单位】中国科学院上海有机化学研究所
【联系方式】电话：+86-21-54925266
传真：+86-21-64166128
E-mail: yaojh@mail.sioc.ac.cn
【单位&个人主页】http://www.sioc.ac.cn/dynamic_news.asp?id=3013&topic=姚建华（JH%20Yao）
【简介】基本简历及科研介绍
1981年9月至1984年7月： 上海科技大学分部（现上海大学），计算机技术系。
1984年12月至1993年3月：技术员，助理工程师 (中科院上海有机所，第八、十研究室)，主要从事仪器智能化工作。
1993年3月至目前：      工程师，副研究员(中科院上海有机化学研究所，计算机化学和化学信息学实验室)主要从事
                       计算机化学方法和应用研究工作。
1997年10月至2000年7月：法国巴黎第七大学，拓扑及系统动力学研究所，攻读并取得计算机和理论化学专业博士学位。
1.        Yi Xia, Zhijin Fan, Jianhua Yao, Quan Liao, Wei Li, Fanqi Qua,Ling Peng, Discovery of bitriazolyl compounds as novel antiviral for combating the tobacco mosaic viruscandidates, Bioorganic & Medicinal Chemistry Letters, 16 (2006) 2693–2698.
2.        冯 骁，姚建华，吕 龙，唐庆红，范波涛，2-嘧啶氧基-N-芳基苄胺类化合物的ALS抑制活性的QSAR 研究, 化学学报, 2006年,第64卷，第11期, 1097～1105
3.        Jing Sun, Hai Feng Chen, Hai Rong Xia, Jian Hua Yao, Bo Tao Fan, Comparative Study of Factor Xa Inhibitors Using Molecular Docking/SVM/HQSAR/3D-QSAR Methods, QSAR &Comb. Sci., 25, 2006, No. 1, 25 – 45.
4.        Quan Liao, Jianhua Yao, Shengang Yuan, SVM approach for predicting LogP, Molecular Diversity, 10, 2006, 301-309.
5.        Qian Zhu, Jianhua Yao, Shengang Yuan, Feng Li,  Haifeng Chen,  Wei Cai, Quan Liao, Superstructure Searching Algorithm for Generic Reaction Retrieval , J. Chem. Inf. Model. 2005, 45, 1214-1222
6.        Yin-Yao Niu, Li-Min Yang, Hui-Zhong Liu, Yong-Yao Cui, Liang Zhu, Ju-Mei Feng, Jian-Hua Yao, Hong-Zhuan Chen, Bo-Tao Fan, Ze-Nai Chen,Yang Lu, Activity and QSAR study of baogongteng A and its derivatives as muscarinic agonists , Bioorganic & Medicinal Chemistry Letters, 2005, 15, 4814–4818
7.        Q. Liao, J.H. Yao, F. Li, S.G. Yuan, J.P. Doucet, A. Panaye, B.T. Fan, CISOC-PSCT: A Predictive System For Carcinogenic Toxicity，SAR and QSAR in Environmental Research, 2004，15(3), 217-235
8.        Haifeng Chen, Jianhua Yao, Jing Sun, Qiang Li, Feng Li, Botao Fan, Shengang Yuan, Discovery of Anti-SARS Coronavirus Drug Based on Molecular Docking and Database Screening, Chinese Journal of Chemistry, 2004, 22, 882-887
9.        朱倩，姚建华，李丰，陈海峰，袁身刚，R-基团相似性的比较，化学学报，2004，62，1585-1589
10.        朱倩，姚建华，李丰，陈海峰，袁身刚，对化学反应数据分类获取反应知识的新方法，化学学报，2004，62，112-119
11.        Haifeng Chen, Qiang Li, Xiaojun Yao, BoTao Fan, Shengang Yuan, A. Panaye, J. P. Doucet, CoMFA/CoMSIA/HQSAR and Docking Study of the Binding Mode of Selective Cyclooxygenase (COX-2) Inhibitors, QSAR & Combinatorial Science, 2004, 23, 36-55
12.        Haifeng Chen, Xiaojun Yao, Michel Petitjean, Hairong Xia, Jianhua Yao, A. Panaye, J. P. Doucet, BoTao Fan, Insight into the Bioactivity and Metabolism of Human Glucagon Receptor Antagonists from 3D-QSAR Analyses, QSAR & Combinatorial Science, 2004, 23, 603-620
13.        Benabadji SH, Wen R, Zheng JB, Dong XC, Yuan SG，Anticarcinogenic and antioxidant activity of diindolylmethane derivatives， ACTA PHARMACOLOGICA SINICA 25 (5): 666-671 MAY 2004
14.        Haifeng Chen, Botao Fan, Hairong Xia, Miche Petitijean, Shengang Yuan, A. Panaye; J. P. Doucet，Massis: a mass spectrum simulation system. 1. Principle and methods, Eur. J. Mass Spectrom, 9(2003), 175-186
15.        Haifeng Chen; Xiaojun Yao; Qiang Li; Shengang Yuan; A. Panaye; J. P. Doucet; Botao Fan, Comparative study of non nucleoside inhibitors with hiv-1 reverse transcriptase based on 3D-QSAR and docking, SAR and QSAR in Environmental Research, 2003, 14(5-6), 455-474
16.        Benabadji, Kakina Hayat, Haifeng Chen, Shengang Yuan; Ren Wen, 3D-QSAR study on diindolylmethane and its analogues with comparative molecular field analysis (CoMFA), Chinese Jouranl of Chemistry, 21(2003), 20-40
17.        Celine Epouhe, Botao Fan, Shengang Yuan, A. Panaye; J. P. Doucet, Contribution to structural elucidation: Behaviours of substurctures partially defined from 2D NMR, Chinese Jouranl of Chemistry, 21(2003), 1268-1274
18.        Haifeng Chen, Qiang Li, Xiaojun Yao, Botao Fan, Shengang Yuan, A.Panaye; J. P. Doucet, 3D-QSAR and docking study of the binding mode of steroids to progesterone receptor in active site, QSAR Comb. Sci. 22(2003), 604-613
19.        Haifeng Chen, Xicheng Dong, Baosan Zeng, Kun Gao, Shengang Yuan, A. Panaye; J. P. Doucet; Botao Fan, Virtual screening and rational drug design method using structure generation system based on 3D-QSAR and docking, SAR and QSAR in Environmental Research, 14(2003), 251-264
获奖项目
•        计算机辅助结构解析系统CISOC-SES----上海市科学技术进步二等奖（1999）
•        “九五”国家重点科技攻关计划优秀科技成果（2000）
•        创制新化学实体的计算机方法学----上海市科学技术进步一等奖（2002）
________________________________________
发明专利
1.二-(二硝基三氟甲基)-取代的-2-甲基苯胺衍生物、制备方法及用途，专利号：ZL97106777.5
2.化学反应的分类和知识层次模型的建立及可视化方法，专利号：ZL03141642.X
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silver2_1

★ ★ ★ ★ ★
zzgyb(金币+5,VIP+0):新年快乐！
【老师/博士姓名】陈维明
【研究方向】化学信息学，特别是化学数据处理、分析和应用技术，包括大规模数据采集、分析、加工和内容整合技术，化学数据共享技术，海量数据的结构与性能分析研究等
【使用程序/方法】
【所在单位】中国科学院上海有机化学研究所
【联系方式】电话：021-54925247
邮箱: chenwm@mail.sioc.ac.cn
【单位&个人主页】http://www.sioc.ac.cn/dynamic_news.asp?id=3014&topic=陈维明（WM%20Chen）
【简介】基本简历及科研介绍
主要学习与工作经历
1972.7 -- 1975.8 贵州大学化学系学生
1975.9 -- 1978.9 贵州大学化学系教师
1978.10 -- 1981.12 中国科技大学硕士研究生
1982.1 -- 1991.2 中科院上海有机所
1991.3 -- 1993.10 美国化学文摘社美国欧洲技术研究大学博士研究生
1993.11 -- 中科院上海有机所
主要工作成就
1. “科学数据库及信息系统”项目获1997年中国科学院科技进步一等奖。
2. 作为主要技术负责人为美国化学文摘社研制的“算法结构显示软件”，已用于国际联机检索系统(STN)（1993年）。
3. 中国科学院科学数据库工程化学结构库1991年通过鉴定和验收，1994年12月安装于中科院网络中心的计算机上，提
供服务。
4. “CISOC-IR红外光谱综合数据处理系统”项目分别获1991年国家科技进步 二等奖和1988年中国科学院科技进步一等奖。
5. “CISOC-STR化学结构信息处理系统”项目中1988年中国科学院科技进步三等奖。
6. 获国家教委和国务院学位委员会“做出突出贡献的中国硕士学位获得者”称号（1991年）。
近年发表论文目录（从95年至今）
1. 陈维明，徐越华，秦聿昌，陈晓东，郑崇直，平面上立体化学的表示与计 算，第五届全国计算机化学学术报告会论文集，1995年，上海，49－50。
2. 朱翠娣，陈维明，秦聿昌，化学反应数据库的建立和数据转换，《科学数 据库与信息技术论文集》，中国科学院科学数据库中心编，中国科学技术 出版社，1996年，北京，104－112。
3. 陈维明，徐越华，秦聿昌，陈晓东，郑崇直，二维结构显示中结构对称性 的识别和再现，《科学数据库与信息技术论文
集》，中国科学院科学数据 库中心编，中国科学技术出版社，1996年，北京，153－159。
4. 李航，陈维明，王源，郑崇直，族性化学结构的计算机处理－族性结构文 字描述部分的分析与存储，计算机与应用化
学，13(1996)，257－262.
5. Weiming Chen, Chuantao Sun, Chongzhi Zheng, Connection table Representation of Generic Structure
Variation, Proceeding of Symposium on Frontiers of Chemistry (in Conjunction with the Second Conference for
Worldwide Chinese Young Chemists), 1997, Hongkong, 133-134.
6. 陈维明，孙传涛，郑崇直，基于连接表的族性结构表示和比较方案，计算 机与应用化学，13增刊（1997），159－160。
7. 王源，陈维明，朱翠娣，集成型药物数据库的建立，《科学数据库与信息 技术论文集》，中国科学院科学数据库中心编，科学出版社，1998年，北 京，63－67。
8. 陈维明，孙传涛，储成桂，郑崇直，主要族性结构处理方法的比较，《科 学数据库与信息技术论文集》，中国科学院科学数据库中心编，科学出版 社，1998年，北 京，137－140。
9. 朱谷，陈维明，刘滨，王源，基于Web的文献数据库的建立和WWW检索基本功能的实现，《科学数据库与信息技术论文集》
，中国科学院科学数据库中心编，科学出版社，1998年，北京，239－243。
10. 陈维明，王源，朱谷，朱翠娣，郑崇直，SIOC化学数据库的网络化进展，计算机与应用化学，16（1999），355－356。
11. 陈维明，张伟琪，秦聿昌，郑凤翔，研究所的Extranet网络构造和IP资源管理，计算机及其网络的应用与发展论文集第三册，电子工业出版社，1999年，7-15 －7-17。
12. 俞飞白，程文堂，袁永文，陈维明，孙艳玲，刘延淮，族性化学结构信息处理国内外进展简介，计算机及其网络的应用与发展论文集第四册，电子工业出版社，1999年，11-101 －11-106。
13. CHEN Weiming, WANG Yuan, ZHU Gu, ZHU Cuidi, ZHENG Chongzhi. Web Based Chemical Databases of SIOC. Pre-
Proceeding on International Workshop on Asia Pasific Advanced Network and its Application, 2000, 107-113
14. 陈维明，孙传涛，储成桂，王源，郑崇直，药物专利数据库的需求分析和概要设计，计算机与应用化学，2000，17（2），131－132
15. 秦聿昌，陈维明，王  源，论数据库组装，《科学数据库与信息技术论文集》，第五集，中国科学院科学数据库中心编，中国科学技术出版社，2000，北京，10-16
16. 陈维明，孙传涛，朱翠娣，王  源，郑崇直，药物专利化学结构信息的表达和计算机处理，《科学数据库与信息技术论
文集》，第五集，中国科学院科学数据库中心编，中国科学技术出版社，2000，北京，44-50
17. 朱翠娣，陈维明，孙传涛，郑崇直，化学结构的芳香键和互变异构现象及其规范化方法，《科学数据库与信息技术论文
集》，第五集，中国科学院科学数据库中心编，中国科学技术出版社，2000，北京，51-54
18. W. M Chen，Y. Wang，G. Zhu，Web Based Chemical Database of SIOC，Pre-Proceeding on International Workshop
on Asia Pacific Advanced Network and Its Application，2000，107
19. 徐衍波、孙传涛、朱翠娣、陈维明, 族性化学结构的色性匹配, 科学数据库与信息技术论文集》, 第六集，中国环境科学出版社，110－114，2002
20. 陈维明、孙传涛、朱翠娣、郑崇直,基于弦和路径分析的环系最小环最小集识别方法,计算机应用化学，19（1），107
21. 孙传涛、朱翠娣、陈维明、郑崇直,确定化学结构索引码的构造,计算机与应用化学，19（3）,237－238，2002
22. 陈维明、孙传涛、朱翠娣、徐衍波, 确定化学结构的微机检索系统, 科学数据库与信息技术论文集》，第六集，中国环境科学出版社，99－103，2002
23. 王源，陈维明，论科学数据的交联性，科学数据库与信息技术论文集》，第六集，中国环境科学出版社，23－29，2002
24. 赵英莉，王源，陈维明，语义互联网的基础－后控词表的研究，科学数据库与信息技术论文集》，第六集，中国环境科学出版社，215－220，2002
25. 陈维明，陈湘萍，罗强，朱翠娣，赵英莉，雷小峰，徐衍波，化学结构的表述歧义、规范化方法和数据库集成，科学数据库与信息技术论文集》，第七集，中国环境科学出版社，134－138，2004
26. 徐衍波，陈维明，族性化学结构的比较和检索，科学数据库与信息技术论文集》，第七集，中国环境科学出版社，139－143，2004
27. 戴静芳，陈维明，算法结构显示中的重叠问题及其改进方法，科学数据库与信息技术论文集》，第七集，中国环境科学出版社，150－154，2004
28.   陈湘萍，陈维明，朱翠娣，立体化学在计算机中的识别和表征，计算机与应用化学，22（1），62－68，2005
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silver2_1

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zzgyb(金币+5,VIP+0):新年快乐！
【老师/博士姓名】陈敏伯
【研究方向】分子设计的方法与应用
【使用程序/方法】
【所在单位】中国科学院上海有机化学研究所
【联系方式】电话：021-54925262
       邮箱: mbchen@mail.sioc.ac.cn
【单位&个人主页】
【简介】基本简历及科研介绍
1959－1964 复旦大学原子能系本科毕业
1964－1978 中国科学院北京原子能所
1978－1979 北京大学化学系量子化学研究生，师从徐光宪院士；
1979－1982 美国Univ. of North Carolina at Chapel Hill 化学系理论化学博士研究生，师从Robert G.Parr院士；PhD学位；
1983－1989 北京大学化学系任教
1990－现在 中国科学院上海有机化学研究所
主要工作成就
•        曾从事无机化学、配位化学研究。近期从事理论化学、分子设计的研究。
•        曾获国家发明三等奖（1985）、全国科学技术大会奖两项（1978）；国防科委重大科技成果四等奖（1978），均为负责人；1992年获国务院特殊津贴。
•        发表论文80余篇，专著3本〖与徐光宪等教授合著“量子化学（下册）”（专论性著作，1989，科学出版社）；与余宗森共同主编"Rare Earth Elements and Their Applications" (英文版) Zong-Sen Yu and Min-Bo Chen eds.,The Metallurgical Industry Press, Beijing 1995.与北京大学王文清教授等合著“统计力学在物理化学中的应用-习题精选与解答”，北京大学出版社出版，2000年。
•        曾指导硕士研究生7名，协助博士研究生3名。
•        曾在北京大学、有机所开设研究生课程：量子化学(I),量子化学(II)－多电子理论、含时统计力学(Time Dependent Statistical Mechanics)、统计热力学、物理有机化学中的“分子轨道对称守恒原理”和“化学键理论和物理有机的基本问题”。[其中含时统计力学是国内最早开设的]
近年发表论文目录
[1] Zong-Sen Yu and Min-Bo Chen eds., "Rare Earth Elements and Their Applications" The Metallurgical Industry Press, Beijing 1995(英文版专著).
[2] Min-Bo Chen, Yu Liu, Zhong-Wu Guo, Ge-Qing Cai, “Conformation Analysis of Guanosine-5’-Diphospho-Fucose”Chinese Chem. Lett. 1996, 7, 29.
[3] Min-Bo Chen, Yu Liu, Zhong-Wu Guo, Ge-Qing Cai,“Conformation Analysis of Tunicamycin and its Natural Substrate”Chinese Chem. Lett. 1996, 7, 153.
[4] Min-Bo Chen*, Kui Gao, and Ya-Min Ni，”Semi-Empirical Quantum Chemistry Study On Electrochemical Reduction Of Dimethylglyoximatonickel Chinese Chem. Lett. 1996, 7, 643.
[5] An-Hu Li, Li-Xin Dai, Xue-Long Hou, and Min-Bo Chen, "A Direct route to C-vinylaziridines: Reaction of N-Sufonylimines with Allylic Ylides under Phase-Transfer Conditions or with Preformed Ylides at Low Temperature"
J. Org. Chem. 1996, 61,4641.
[6] Mei-Zheng Liu, Chuan Li, Biao Yu, Min-Bo Chen, Chuan-Li Feng, and Yong-Zheng Hui, "Conformational Analysis of Two Diosgenyl Saponins", Chinese Chemical Letters, 1997, 8,785.
[7] 刘映晖、陈敏伯，" Hansch—Leo方法计算脂水分配系数的程序实现及改进"
计算机与应用化学, 1997, 13 (增刊),71.
[8] 高岿、陈敏伯、蒋锡夔，"水与甲醛的二体结构", 物理化学学报(已接受).
[9]Kui Gao, Min-Bo Chen* and Ya-Min Ni "Electrochemical Reduction Mechanism of Dimethylglyoxi-matocobalt Complex with Ammonia Studied by INDO"
Chinese Chem. Lett.(已接受).
[10] Kui Gao, Min-Bo Chen*, and Ya-Min Ni, "Electrochemical Reduction Mechanism of Dimethylglyoxi-matocobalt Complex with Ammonia And Nitrite Studied By INDO" Chinese Chem. Lett. (已接受).
[11]陈敏伯*、高岿，"线性响应理论及谱密度” 化学通报 (已接受).
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liu2004m

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【老师/博士姓名]吕中元教授
【研究方向】The goal of the group is to develop and apply computer simulation techniques on solving soft condensed matter physics problems. Recently we are interested in the following projects:

·         I - Bridging the gap between micro- and mesoscales by developing multiscale simulation techniques
We are trying to systematically coarse-graining from molecular dynamics (MD) to obtain the potential which may be further used on a larger length scale by fitting the fluid structures. A method similar to the reverse Monte Carlo is used. The obtained potential is put in a simulation framework based on dissipative particle dynamics and polyethylene is taken as an example to verify the validity of the coarse-graining method. The dependence of HDPE/LLDPE miscibility on the branch content and the scaling of short chain dynamics are studied. Reasonable results are obtained. By further inserting the atomistic details into the coarse-grained bead via a technique based on the Rosenbluth sampling, we do a fine-graining on the system. Therefore we can generate large scale atomistic configurations of long chains in dense state, which is very difficult starting directly from atomistic detailed model.
Further researches are going on, trying to bridge the gap between meso- and macroscales by linking the simulation techniques of DPD and Computational Fluid Dynamics (CFD).



·         II - The dependence of block copolymer microphase separation on the structure and topology
Block copolymers are macromolecules composed of sequences of chemically distinct and mutually incompatible monomers that are covalently bonded. They tend to form various ordered morphologies which are in general on the nanometer scale through self-assembly and microphase separation. This is a desirable property in research areas such as supramolecular chemistry, materials science, and nanotechnology. The morphologies of block copolymers can be systematically controlled by carefully choosing the polymer segments (the Florry-Huggins interaction parameter χ), the chain length (the degree of polymerization N), and the composition (the monomer volume fraction f). Due to the recent development of experimental technology, synthesizing the block copolymers with variant structure and topology (such like rod-coil, cyclic, and asymmetric miktoarm) is possible. In these cases, characterizing the specific phase diagram and clarifying the possible microphase transition dynamics are nevertheless very important. However, starting from field-based theoretical simulation technique, it is very difficult to add these constraints into the density functionals of the free energy. Thus the particle-based mesoscopic simulation technique such as DPD is much more suitable in these issues.
By using DPD, we have studied the influence of block copolymer structure and topology on the microphase separation behavior. The cyclic block copolymer, the rod-coil block copolymer, the T or Y shaped miktoarm block copolymer, and the asymmetric multi-block copolymer are considered in this project. Further applying the shear onto these systems, we will try to figure out the stability of the possible mesoscale morphologies and the effects of processing onto the system.



·         III - Adsorption and diffusion of polymer chain on surfaces
Polymer molecules adsorbed onto a surface is a very important topic in industry and bio-sciences. Producing durable auto body depends on the affinity between the iron and the paintings – which are normally polymer systems. This a good example for polymer adsorbed onto a solid surface. Another good example is polymer adsorbed onto a membrane, which can be taken as a two-dimensional fluidic surface. Controlling the adsorption of bio-molecules such as DNA and protein on the membrane is crucial for understanding the related biology mechanisms. The adsorption depends on a lot of environmental parameters: temperature, the interaction between the surface and the molecules, the concentration of the solution, the chain length, the pH value, the good or bad solvent, the surface nano-roughness… We are trying to utilize the MD and DPD simulation techniques to elucidate the influences of these parameters on the polymer chain adsorption onto the solid as well as the fluidic surfaces.
The polymer diffusion on the surface is three-dimensional or two-dimensional depending the solvent quality, the chain length, and the polymer-surface interaction. By tuning these parameters we may change 3D to 2D smoothly. Thus the scaling of the polymer dynamics should vary accordingly. Moreover, recent experiments regarding the 2D polymer solution request detailed investigation on the possible reasons for special repatation behavior of dilute polymer solution. We have built up a DPD surface model that may contribute in this interesting topic.



·         IV - Developing parallel MD and DPD codes to study the bio-systems
The block copolymer may form micelles or vesicles in solution. The vesicle systems are extremely interesting because they may serve as the prototype of bio-cells. However, understanding their budding and fusion behaviors on a molecular scale is far from reveal. Moreover, control their formation and transition is very important. By doing this one may compare to the cell systems and subsequently understand the cell biology on a physical basis.
The translocation of a polymer through a small pore is the prototype for gene transition. We have built up a model based on DPD to study the possible influences of such as external field and the polymer-surface interaction on the translocation.
However, the above topics related to the bios-systems require very large-scale simulations. We are expanding our DPD source code into parallel version so that these time-demanding, however very interesting topics are doable.

　

·         V - The dynamic behavior of DPD fluids coupled with reaction
The reaction in the fluids includes irreversible reaction (such as polymerization) and reversible reaction, both of which may seriously affect the dynamic behavior of fluids. For example, there may be a competition between microphase separation which is demixing the different species and the copolymerization which is mixing the particles.  This topic relates to the material processing in industry: the reactive injection molding (RIM) technology is widely used. However, accompanied with the reactions, phase separation may take place in the mold, which will strongly affect the mechanical properties of the final products. Therefore, it is very necessary to study the coupling between the two dynamic processes. Moreover, we can also take into account the interplay between complex molecular structures, the local reaction and the macroscopic phase behavior of the materials.



·         VI - Study complex phase behavior of polymers and colloidal systems with the aid of computer simulations
In contrast to traditional materials, where materials are selected, rather than designed, for specific applications, the next generation of materials will benefit from the a priori design of novel building blocks, programmed for assembly and synthesized with particular needs in mind. To engineer structure formation, we are studying the phase behavior of colloid-like particles which is embedded with a director. We are also considering the self-organization of linear polymers with orientation dependent interactions, the self-assemble of patchy particles, the phase behavior of dipolar hard and soft spheres, the various crystalline phases of colloidal particles, and so on. Moreover, in order to understand the process of crystallization coupled with phase separation, we will study the complex phase behavior of polymer blends with one or more components that can form crystals.
【使用程序】.......
【所在单位】吉林大学理论化学计算国家重点实验室
【联系方式】吉林大学理论化学计算国家重点实验室
Tel.:  86-431-88498017
Fax:  86-431-88498026
E-mail: luzhy@mail.jlu.edu.cn
【单位&个人主页】http://59.72.122.22/infopub25/lvzy/
【简介】Wen-Ze Ou-Yang, Zhong-Yuan Lu, Zhao-Yan Sun*, Li-Jia An, "Molecular dynamics study on the phase diagrams of linear and branched chain molecules",  Chem. Phys., accepted for publication, 2007.        

Hong Liu, Hu-Jun Qian, Ying Zhao, Zhong-Yuan Lu*, "Dissipative particle dynamics simulation study on the binary mixture phase separation coupled with polymerization", J. Chem. Phys., 127,144903, 2007.   

Li-Yan You, Li-Jun Chen, Hu-Jun Qian, Zhong-Yuan Lu*, "Microphase Transitions of Perforated Lamellae of Cyclic Diblock Copolymers under Steady Shear", Macromolecules, 40(14), 5222-5227, 2007.   

Qiu-Xia Chen, Ning Ma, Hu-Jun Qian, Li-Yan Wang*, Zhong-Yuan Lu*, "Layer-by-Layer Assembly of Two Polyacrylate Derivatives: Effect of Solvent Composition and Side-chain Structure", Polymer, 48(9), 2659-2664, 2007.  

Hu-Jun Qian, Li-Jun Chen, Zhong-Yuan Lu*, Ze-Sheng Li, "Surface Diffusion Dynamics of a Single Polymer Chain in Dilute Solution", Phys. Rev. Lett., 99, 068301, 2007.  

Zhan-Wei Li, Zhong-Yuan Lu*, Zhao-Yan Sun*, Ze-Sheng Li, Li-Jia An, "Calculating the Equation of State Parameters and Predicting the Spinodal Curve of Isotactic Polypropylene/Poly(ethylene-co-octene) Blend by Molecular Dynamics Simulations Combined with Sanchez-Lacombe Lattice Fluid Theory", J. Phys. Chem. B, 111(21), 5934-5940, 2007.   

Yan-Dong He, Hu-Jun Qian, Zhong-Yuan Lu*, Ze-Sheng Li, "Polymer translocation through a nanopore in mesoscopic simulations", Polymer, 48(12), 3601-3606, 2007.  

Xiao-Lin Wang, Zhong-Yuan Lu*, Ze-Sheng Li, Chia-Chung Sun, "Dissipative Particle Dynamics Simulation on the Polymer Membrane Formation by Immersion Precipitation", submitted to J. Membrane Sci., 2007, accepted for publication.


Xiao-Lin Wang,  Zhong-Yuan Lu*, Ze-Sheng Li, Chia-Chung Sun, "Molecular Dynamics Simulation Study on Controlling the Adsorption Behavior of Polyethylene by Fine Tuning the Surface Nanodecoration of Graphite",  Langmuir, 23，802-808，2007.  

Li-Jun Chen, Hu-Jun Qian, Zhong-Yuan Lu*, Ze-Sheng Li, Chia-Chung Sun, "An automatic coarse-graining and fine-graining simulation method: application on polyethylene",  J. Phys. Chem. B, 110(47), 24093-24100, 2006.

Hu-Jun Qian, Li-Jun Chen, Zhong-Yuan Lu*, Ze-Sheng Li, Chia-chung Sun, "The influence of molecule flexibility and shape on the morphology of miktoarm block copolymers in two dimensions",  Europhys. Lett., 74(3), 466–472, 2006.

Hua Yang, Ze-Sheng Li*, Zhong-Yuan Lu, Chia-Chung Sun, " Molecular dynamics simulation study on the melting process of n-heptane layer(s) adsorbed on the graphite (001) surface", Surface Science, 600, 1213-1220, 2006.   

Hua Yang, Zhong-Yuan Lu, Ze-Sheng Li*, Chia-Chung Sun, "A molecular dynamics simulation study of diffusion of single model carbonic chain on graphite (001) surface", J. Mol. Mod., 12, 432-435, 2006.

Wei Liu, Hu-Jun Qian, Zhong-Yuan Lu*, Ze-Sheng Li, Chia-Chung Sun, "A dissipative particle dynamics study on the morphology changes of diblock copolymer lamellar microdomains due to steady shear", Phys. Rev. E, 74, 021802, 2006.

Hu-Jun Qian, Li-Jun Chen, Zhong-Yuan Lu*, Ze-Sheng Li, Chia-chung Sun, "The dependence of nanostructures on the molecule rigidity of A2(B4)2-type miktoarm block copolymer", J. Chem. Phys., 124, 014903, 2006.

Xiao-Lin Wang, Zhong-Yuan Lu*, Ze-Sheng Li, Chia-Chung Sun, "Molecular Dynamics Simulation Study on Adsorption and Diffusion Processes of a Hydrophilic Chain on a Hydrophobic Surface", J. Phys. Chem. B, 109, 17644, 2005.   

XiangGui Ye, TongFei Shi, ZhongYuan Lu, Chengxiang Zhang, Zhaoyan Sun*, Lijia An, "Morphology and phase diagram of π-shaped ABC block copolymer", Macromolecules, 38，8853-8857，2005.   

Wen-Ze Ou-Yang, Zhong-Yuan Lu, Tong-Fei Shi, Zhao-Yan Sun*, Li-Jia An, "A molecular dynamics simulation study on the dependence of Lennard-Jones gas-liquid phase diagram on the long-range part of the interactions", J. Chem. Phys., 123, 234502, 2005.

Hua Yang, Ze-Sheng Li*, Zhong-Yuan Lu, Chia-Chung Sun, "Computer simulation studies of the miscibility of poly(3-hydroxybutyrate)-based blends", European Polymer Journal, 41, 2956, 2005.

Zhi-Jie Zhang, Zhong-Yuan Lu*, Ze-Sheng Li, Chia-Chung Sun, "Conformational properties of poly (vinyl fluoride) based upon ab initio electronic structure calculations", Chem. Phys. Lett., 406, 504-508, 2005.

Zhong-Yuan Lu*, Zhao-Yan Sun, Ze-Sheng Li, Li-Jia An, "The stability of 2D tessellation ice on the hydroxylated β-cristobalite (100) surface", J. Phys. Chem.B, 109, 5678-5683, 2005.   

Li-Jun Chen, Zhong-Yuan Lu*, Hu-Jun Qian, Ze-Sheng Li, Chia-chung Sun, "The effects of Lowe-Andersen temperature controlling method on the polymer properties in mesoscopic simulations", J. Chem. Phys., 122,104907, 2005. (* also selected for the March 28, 2005 issue of Virtual Journal of Nanoscale Science and Technology.)   

Hu-Jun Qian, Zhong-Yuan Lu*, Li-Jun Chen, Ze-Sheng Li, Chia-chung Sun, "Dissipative particle dynamics study on the interfaces in incompatible A/B homopolymer blends and with their block copolymers", J. Chem. Phys., 122, 184907, 2005. (* also selected for the May 23, 2005 issue of Virtual Journal of Nanoscale Science and Technology.)   

Hu-Jun Qian, Zhong-Yuan Lu*, Li-Jun Chen, Ze-Sheng Li, Chia-chung Sun, "Computer simulation of cyclic block copolymer microphase separation", Macromolecules, 38, 1395-1401, 2005.

Hua Yang, Ze-Sheng Li*, Zhong-Yuan Lu, Chia-Chung Sun, "A Molecular dynamics simulation study on the crystallization of 22,8-polyurethane", Polymer, 45, 6753-6759, 2004.   

Z. Y. Lu, R. Hentschke, "Computer simulation study on the swelling of a polyelectrolyte gel by a Stockmayer solvent", Phys. Rev. E, 67, 061807, 2003.   

Z. Y. Lu, R. Hentschke, "Swelling of model polymer networks with different cross-link densities: A computer simulation study", Phys. Rev. E, 66, 041803, 2002.   

Xiu-bin Zhang, Ze-sheng Li*, Zhong-yuan Lu, and Chia-Chung Sun, "The crystallization of low-density polyethylene: a molecular dynamics simulation", Polymer, 43(11), 3223, 2002.

Z. Y. Lu, R. Hentschke, "Computer simulation study on the swelling of a model polymer network by a chainlike solvent", Phys. Rev. E, 65, 041807, 2002.

Xiu-bin Zhang, Ze-sheng Li*, Zhong-yuan Lu, and Chia-Chung Sun, "Roles of branch content and branch length in copolyethylene crystallization: Molecular dynamics simulations", Macromolecules, 35(1), 106-111, 2002.

Z. Y. Lu, R. Hentschke, " Swelling of a model polymer network by a one-site solvent: computer simulation and Flory-Huggins-like theory", Phys. Rev. E, 63, 051801, 2001.
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liu2004m

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zzgyb(金币+5,VIP+0):新年快乐！
【老师/博士姓名]吴迪
【研究方向】（1）弱相互作用体系的结构与性质的理论研究；（2）非线性光学材料的理论研究（3）超原子团簇结构和性质的理论研究
【使用程序】.......
【所在单位】吉林大学理论化学计算国家重点实验室
【联系方式】吉林大学理论化学计算国家重点实验室
【单位&个人主页】http://59.72.122.22/infopub25/wudi/wudi.htm
【简介】1.         Cui, S. H.; Li, Y.; Wang, F. F.; Wu, D.*; Li, Z. R.; Phys chem chem phys 2007, 9, 5721.

2.         Li, Y.; Wu, D.*; Li, Z. R.; Sun, C. C. Journal of Computational Chemistry 2007, 28, 1677.

3.         Xu, H. L.; Li, Z. R.; Wu, D.; Wang, B. Q.; Li, Y.; Gu, F. L.; Aoki, Y. Journal of the American Chemical Society 2007, 129, 2967.

4.         Wang, F. F.; Hou, J. H.; Li, Z. R.; Wu, D.; Li, Y.; Lu, Z. Y.; Cao, W. L. Journal of Chemical Physics 2007, 126, 144301.

5.         Wang, B. Q.; Li, Z. R.; Wu, D.; Wang, F. F. Journal of Physical Chemistry A 2007, 111, 6378.

6.         Sun, X. Y.; Wang, Q.; Li, Z. R.; Wu, D.; Sun, C. C.; Tang, A. C. Chemical Journal of Chinese Universities-Chinese 2007, 28, 960.

7.         Sun, X. Y.; Li, Z. R.; Wu, D.; Sun, C. C. International Journal of Quantum Chemistry 2007, 107, 1215.

8.         Wu, G. B.; Yu, J. K.; Wu, D.*; Sun, C. C. Chemical Journal of Chinese Universities-Chinese 2006, 27, 2171.

9.         Wu, D.; Li, Z. R.; Li, Y.; Wang, F. F. Lecture series on computer and computational sciences 2006, 7, 1506.

10.      Wu, D.; Li, Z. R.; Li, Y.; Sun, C. C. Extraordinary first hyperpolarizabilities from loosely bound electron in dipole-bound anionsHF)n- (n=2,3,4). In Atom, molecules and clusters in electric fields (Theoretical approaches to the calculation of electric polarizability); Maroulis, G., Ed.; Imperial College Press, 2006; Vol. 1; pp 327.

11.      Wu, D.; Li, Y.; Li, Z.; Chen, W.; Li, Z. R.; Sun, C. C. Journal of Chemical Physics 2006, 124, 054310.

12.      Wang, F. F.; Li, Z. R.; Wu, D.; Sun, X. Y.; Chen, W.; Li, Y.; Sun, C. C. Chemphyschem 2006, 7, 1136.

13.      Li, Z. R.; Wang, F. F.; Wu, D.; Li, Y.; Chen, W.; Sun, X. Y.; Gu, F. L.; Aoki, Y. Journal of Computational Chemistry 2006, 27, 986.

14.      Li, Y.; Wu, D.; Li, Z. R.; Chen, W.; Sun, C. C. Journal of Chemical Physics 2006, 125, 084317.

15.      Li, Y.; Li, Z. R.; Wu, D.; Chen, W.; Sun, C. C. Journal of Molecular Structure-Theochem 2006, 758, 21.

16.      Jing, Y. Q.; Li, Z. R.; Wu, D.; Li, Y.; Wang, B. Q.; Sun, C. C. Journal of Physical Chemistry A 2006, 110, 7470.

17.      Jing, Y. Q.; Li, Z. R.; Wu, D.; Li, Y.; Wang, B. Q.; Gu, F. L.; Aoki, Y. Chemphyschem 2006, 7, 1759.

18.      Jing, Y. Q.; Li, Z. R.; Wu, D.; Li, Y.; Wang, B. Q.; Gu, F. L. Journal of Physical Chemistry B 2006, 110, 11725.

19.      Chen, W.; Li, Z. R.; Wu, D.; Li, Y.; Sun, C. C.; Gu, F. L.; Aoki, Y. Journal of the American Chemical Society 2006, 128, 1072.

20.      Zhang, M.; Li, R. J.; Wu, D.; Sun, X. Y.; Li, Z. R.; Sun, C. C. Chemical Journal of Chinese Universities-Chinese 2005, 26, 515.

21.      Sun, X. Y.; Li, Z. R.; Wu, D.; Sun, C. C.; Gudowski, S.; Tao, F. M.; Janda, K. C. Journal of Chemical Physics 2005, 123, 134304.

22.      Li, Y.; Li, Z. R.; Wu, D.; Chen, W.; Sun, C. C. Chemphyschem 2005, 6, 2562.

23.      Li, R. Y.; Li, Z. R.; Wu, D.; Li, Y.; Chen, W.; Sun, C. C. Journal of Physical Chemistry A 2005, 109, 2608.

24.      Li, R. Y.; Li, Z. R.; Wu, D.; Hao, X. Y.; Li, R. J.; Sun, C. C. International Journal of Quantum Chemistry 2005, 103, 157.

25.      Li, R. J.; Li, Z. R.; Wu, D.; Chen, W.; Li, Y.; Wang, B. Q.; Sun, C. C. Journal of Physical Chemistry A 2005, 109, 629.

26.      Chen, W.; Li, Z. R.; Wu, D.; Li, Y.; Sun, C. C.; Gu, F. L. Journal of the American Chemical Society 2005, 127, 10977.

27.      Chen, W.; Li, Z. R.; Wu, D.; Li, Y.; Sun, C. C. Journal of Chemical Physics 2005, 123, 164306.

28.      Chen, W.; Li, Z. R.; Wu, D.; Li, Y.; Li, R. Y.; Sun, C. C. Journal of Physical Chemistry A 2005, 109, 2920.

29.      Chen, W.; Li, Z. R.; Wu, D.; Li, R. Y.; Sun, C. C. Journal of Physical Chemistry B 2005, 109, 601.

30.      Wu, D.; Li, Z. R.; Hao, X. Y.; Jalbout, A. F.; Adamowicz, L.; Li, R. J.; Sun, C. C. Journal of Chemical Physics 2004, 120, 1330.

31.      Wu, D.; Li, Z. R.; Ding, Y. H.; Zhang, M.; Wang, B. Q.; Hao, X. Y. Journal of Computational Methods in Science and Engineering 2004, 4, 301.

32.      Wang, B. Q.; Li, Z. R.; Wu, D.; Hao, X. Y.; Li, R. J.; Sun, C. C. Journal of Physical Chemistry A 2004, 108, 2464.

33.      Li, Y.; Li, Z. R.; Wu, D.; Li, R. Y.; Hao, X. Y.; Sun, C. C. Journal of Physical Chemistry B 2004, 108, 3145.

34.      Li, R. Y.; Li, Z. R.; Wu, D.; Li, Y.; Chen, W.; Sun, C. C. Journal of Chemical Physics 2004, 121, 8775.

35.      Chen, W.; Li, Z. R.; Wu, D.; Gu, F. L.; Hao, X. Y.; Wang, B. Q.; Li, R. J.; Sun, C. C. Journal of Chemical Physics 2004, 121, 10489.

36.      Wang, Y.; Li, Z. R.; Wu, D.; Hao, X. Y.; Zhang, M.; Chu, S. Y.; Sun, C. C. Chemical Journal of Chinese Universities-Chinese 2003, 24, 675.

37.      Wang, B. Q.; Li, Z. R.; Wu, D.; Sun, C. C. Journal of Molecular Structure-Theochem 2003, 620, 77.

38.      Wang, B. Q.; Li, Z. R.; Wu, D.; Hao, X. Y.; Li, R. J.; Sun, C. C. Chemical Physics Letters 2003, 375, 91.

39.      Li, R. J.; Li, Z. R.; Wu, D.; Hao, X. Y.; Wang, B. Q.; Sun, C. C. Journal of Physical Chemistry A 2003, 107, 6306.

40.      Li, R. J.; Li, Z. R.; Wu, D.; Hao, X. Y.; Li, Y.; Wang, B. Q.; Tao, F. M.; Sun, C. C. Chemical Physics Letters 2003, 372, 893.

41.      Hao, X. Y.; Li, Z. R.; Wu, D.; Wang, Y.; Li, Z. S.; Sun, C. C. Journal of Chemical Physics 2003, 118, 83.

42.      Hao, X. Y.; Li, Z. R.; Wu, D.; Li, Z. S.; Sun, C. C. Journal of Chemical Physics 2003, 118, 10939.

43.      Zhang, M.; Zheng, Z. R.; Wu, D.; Sun, Y. B.; Tao, F. M.; Sun, C. C. Chemical Journal of Chinese Universities-Chinese 2002, 23, 212.

44.      Wu, D.; Li, Z. R.; Zheng, Z. R. Chemical Journal of Chinese Universities-Chinese 2002, 23, 640.

45.      Wu, D.; Li, Z. R.; Zhang, M. Chemical Journal of Chinese Universities-Chinese 2002, 23, 356.

46.      Sun, Y. B.; Wu, D.; Li, Z. S.; Huang, X. R.; Sun, C. C. Chemical Journal of Chinese Universities-Chinese 2002, 23, 1727.
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46楼2007-12-30 21:30:50
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liu2004m

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zzgyb(金币+5,VIP+0):新年快乐！
【老师/博士姓名]李泽生教授
【研究方向】1. 功能高分子材料的模拟和计算 2. 高分子统计原理及应用
【使用程序】.......
【所在单位】吉林大学理论化学计算国家重点实验室
【联系方式】吉林大学理论化学计算国家重点实验室
【单位&个人主页】http://tcclab.jlu.edu.cn/infopub25/PubTemplet/{538116AD-AF2A-4978-B786-5A2A1621E91C}.asp?infoid=91&style={538116AD-AF2A-4978-B786-5A2A1621E91C}
【简介】以第一作者或联系人在国内外SCI收录学术刊物上发表论文近200篇
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47楼2007-12-30 21:34:06
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hwjchem

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【老师/博士姓名】刘文剑
【研究方向】量子化学，相对论量子化学
【使用程序】BDF
【所在单位】北京大学化学学院
【联系方式】电话：+86-10-62756717
传真：+86-10-62751708
E-mail:liuwj@pku.edu.cn
【单位&个人主页】。。。
【简介】1966年生。1989年获山东大学理学学士，1992年获山东大学理学硕士，1995年获北京大学理学博士。1995－1997年，德国马普研究所客座科学家。1998－2001年，德国鲁尔－波鸿大学工作。
研究领域和兴趣

　　1．相对论含时密度范函理论及GW方法
　　2．多组态自洽场相对论直接微扰理论
　　3．含重元素复杂大分子体系的计算方法、程序和应用
　　4．直接求解密度矩阵（累积量）的理论方法
　　5. 相对论能带理论
　　6. 相对论从头算朗之万基态与激发态分子动力学

　　主要论著

　　1. W. Liu, G. Hong, D. Dai, L. Li, and M. Dolg, The Beijing 4-component density functional program package (BDF) and its application to EuO, EuS, YbO, and YbS, Theor. Chem. Acc. 97, 75 (1997).
　　2. W. Liu, M. Dolg, and P. Fulde, Low-lying electronic states of lanthanocenes and actinocenes: M(C8H8)2 (M = Nd, Tb, Yb, U), J. Chem. Phys. 107, 3584 (1997).
　　3. W. Liu and M. Dolg, Benchmark calculations on lanthanide atoms: calibration of ab initio and density functional methods, Phys. Rev. A 57, 1721 (1998).
　　4. W. Liu, M. Dolg, and L. Li, Fully relativistic density functional calculations on the ground and excited states of Yb, YbH, YbF, and YbO, J. Chem. Phys. 108, 2886 (1998).
　　5. W. Liu and Ch. van Wüllen, Spectroscopic constants of Eka-gold compounds: the importance of spin-orbit coupling, J. Chem. Phys. 110, 3730 (1999).
　　6. W. Kutzelnigg and W. Liu, Relativistic MCSCF by means of quasi-degenerate direct perturbation theory. I. Theory, J. Chem. Phys. 112, 3540 (2000).
　　7. W. Liu, Ch. van Wüllen, Y.-K. Han, Y.-J. Choi, and Y.-S. Lee, Spectroscopic constants of Pb and Eka-lead compounds: comparison of different approaches, Adv. Quantum Chem. 39, 325 (2001).
　　8. W. Liu, Ch. van Wüllen, F. Wang, and L. Li, Spectroscopic constants of MH and M2 (M = Tl, E113, Bi, E115): direct comparison of four- and two-component approaches in the framework of relativistic density functional theory, J. Chem. Phys. 116, 3626 (2002).
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48楼2007-12-30 21:43:49
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wgcui

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【老师/博士姓名】Odile Eisenstein
【研究方向】theoretical chemistry
【使用程序】DFT(B3PW91) calculations
【所在单位】the University of Montpellier 2
【联系方式】
【单位&个人主页】http://www.lsd.univ-montp2.fr/Eisenstein/
【简介】基本简历及科研介绍
Odile Eisenstein is the head of theoretical chemistry at the University of Montpellier 2, France. She specialises in the use of quantum theoretical methods for the study of catalytic mechanisms. She is an editorial board member for NJC and is on the advisory editorial board of Chem. Soc. Rev
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49楼2007-12-30 22:36:21
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toPlayer

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