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【讨论】~~~~~重奖征集国内国外做理论计算课题组的信息~~~~~
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[ Last edited by fegg7502 on 2009-12-23 at 18:20 ] |
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2楼2009-11-14 22:40:01
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
fegg7502(金币+0,VIP+0):哈哈，把咱们组的信息贴出来晒晒啊。。奖励你10个金币 11-14 23:29
fegg7502(金币+2,VIP+0):把咱们自己的放封面吧 11-17 05:56
fegg7502(金币+8,VIP+0):thank you very much! 12-13 19:18
小木虫(金币+0.5):给个红包，谢谢回帖交流
fegg7502(金币+0,VIP+0):哈哈，把咱们组的信息贴出来晒晒啊。。奖励你10个金币 11-14 23:29
fegg7502(金币+2,VIP+0):把咱们自己的放封面吧 11-17 05:56
fegg7502(金币+8,VIP+0):thank you very much! 12-13 19:18
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1，课题组以及课题组组长的名字职称以及所在国家 Prof. Dr. Haijun Jiao, 中国科学院山西煤化所，China 1985年毕业于山西师范大学化学系化学专业，获理学学士学位。毕业后留校工作，1987年赴德国Erlangen-Nürnberg大学留学，1992 年获得有机化学理学硕士学位 (Diplom)，1995年获得理学博士学位 (Dr. rer. nat.)。毕业后在该所工作至2000年，随后赴法国Rennes国家科学研究中心(CNRS)固体材料研究所进行合作研究，2001年返回德国 Erlangen-Nürnberg大学有机化学研究所工作，2002年起在德国Rostock有机催化研究所工作。2002年底入选中科院“引进国外杰出人才”计划后到山西煤化所工作。 长期从事有机化学，无机化学，物理化学，金属有机化学以及材料科学等领域的研究工作。应用量子化学方法，在反应机理、芳香性、过渡金属配合物、均相催化和非均相催化研究与新型材料设计方面有相当的积累，并与实验研究的最新结果密切结合，取得了一系列很有价值的研究成果。提出了判断芳香性新的磁性标准：核独立化学位移（NICS），在有机化学界产生了巨大的反响。目前，核独立化学位移（NICS）作为一个简单、有效的标准而广泛用于芳香性的研究。在煤的间接液化过程中，对诸如费托合成、加氢脱硫脱氮、氢化反应及氢甲酰化反应等重要催化过程进行了详细的机理研究。 2，课题组网址 http://sourcedb.cas.cn/sourcedb_ ... 090704_1930402.html 3，研究领域 采用量子化学方法研究过渡金属化合物的结构与反应性、催化反应机理及催化新材料的分子设计等。内容涉及： （1） 催化剂的表面结构与反应性； （2） 催化反应机理； （3） 催化剂表面结构的调控； （4） 催化剂的分子设计。 4，代表作，发表论文数量以及总被引用次数 近年来，在J. Am. Chem. Soc.、Angew. Chem. Int. Ed.、J. Catal.、Chem. Eur. J.、J. Phys. Chem.、Organometallic 等国际著名刊物发表论文200多篇，论文累计被引用次数达7100次。 5，组内概况（包括组内使用软件以及硬件情况，人员组成，以及课题组长爱好等） vasp, gaussian, dmol3, castep, et al.组内计算硬件资源很强大。。 [ Last edited by fegg7502 on 2009-12-13 at 19:17 ] |
4楼2009-11-14 23:16:59
5楼2009-11-14 23:50:16
6楼2009-11-15 00:01:33
偶先做个model
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1，课题组以及课题组组长的名字职称以及所获得奖项和所在国家 Roald Hoffmann， USA Awards: • Nobel Prize, 1981 (chemistry) • American Chemical Society: Priestley Medal; Arthur C. Cope Award in Organic Chemistry; Inorganic Chemistry Award; Pimentel Award in Chemical Education; Award in Pure Chemistry • Monsanto Award • National Medal of Science • National Academy of Sciences • American Academy of Arts and Sciences Fellow • American Philosophical Society Fellow • Foreign Member, Royal Society 2，课题组网址 http://www.chem.cornell.edu/faculty/index.asp?fac=32 3，研究领域 Research Description: Our group looks at the electronic structure of molecules of any complexity, whether organic or inorganic, discrete molecular structures, or extended arrays in one, two, or three dimensions. We are interested in why they have the structures they do, how they might react, and whether they are stable or good conductors. The answers lie in the electronic structure of the molecules. Thus we do molecular orbital calculations, often very simple ones, seeking orbital explanations and relationships between the molecule at hand and any related systems. The following study illustrates our approach: In a February 1995 issue of Angewandte Chemie, W. S. Sheldrick and M. Wachhold published a paper on the synthesis and structure of Cs3Te22. The beautiful structure of this molecule (fig. 1) displays unusual features. Discrete crown Te8 entities (well known for sulfur and selenium, they had not been previously observed for tellurium) can be easily identified, as can infinite two-dimensional sheets that are formed by Te atoms and include one Cs atom per six telluriums. If one assumes the Te8 rings to be neutral molecular entities and assigns the valence electrons of cesium fully to the only atoms left, the tellurium sheets, the compound may be described as [Cs+]3[Te8]2[Te63-]. The Te63- net is definitely rich in electrons. The pattern of the CsTe6 sheet (fig. 2), looking down the c-axis onto the sheet; the darker and larger spheres are Cs, the light ones (Te) is remarkable. This is a net of rare symmetry containing only fourfold and twofold rotation axes. In this net, the Te atoms are bonded in unusual ways. One sees three coordinate T-shaped Te atoms (as in BrF3) and linear two-coordinate Te (as in I3- or XeF2, not as in TeR2). All these features-the unusual coordination geometries, the electron richness of the net, the net itself-were explained by postdoctoral fellow Norman Goldberg and graduate student Qiang Liu. They calculated the electronic structure of the material and figured out the bonding in a qualitative way, relating it to molecular models. We predict conductivity for the net and the existence of CsTe7 and Cs2Te15. CsTe7 has just been synthesized. 4，代表作，发表论文数量以及总被引用次数 Hypervalent Bonding in One, Two and Three Dimensions: Extending the Zintl-Klemm Concept to Nonclassical Electron-Rich Networks. Garegin Papoian and Roald Hoffmann, Angew. Chem. 39, 2408-2448 (2000). A comparative theoretical study of the hydrogen, methyl and ethyl chemisorption on the Pt(111) surface. G. Papoian, J. Nørskov, and R. Hoffmann, J.Am.Chem.Soc. 122(17), 4129-4144 (2000). Real and Hypothetical Intermediate-Valence Fluoride Ag2+/Ag3+ and Ag2+/Ag1+ Systems as Potential Superconductors. W. Grochala & R. Hoffmann, Angew. Chem., 40(15), 2742-2781 (2001). Deformation and Bonding in a Puckered Re-C Square Net. E. Merschrod, A. Courtney & R. Hoffmann, Zeitschrift f. anorg. allgem. Chemie 628(12), 2757-2763 (2002). Sigmatropic Shiftamers: Fluxionality in Broken Ladderane Polymers. D. Tantillo & R. Hoffmann, Angew. Chem. Int. Ed., 41(6), 1033-1036, (2002). 5，组内概况（包括组内使用软件以及硬件情况，人员组成，以及课题组长爱好,等） |
7楼2009-11-15 07:29:17
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1，课题组以及课题组组长的名字职称以及所在国家 Prof. Dr. Walter Thiel， Max-Planck-Institut für Kohlenforschung，Kaiser-Wilhelm-Platz 1。。。。。德国 b. 1949 in Treysa; 1966-1971 chemistry studies at Universität Marburg; 1973 Ph.D. Universität Marburg (A. Schweig); 1973-1975 Post-Doc University of Texas at Austin (M.J.S. Dewar); 1981 Habilitation Universität Marburg; 1983-1992 Associate Professor of Theoretical Chemistry Universität Wuppertal; 1987 Guest Professor University of California at Berkeley; 1992-1999 Full Professor of Chemistry Universität Zürich; since 1999 Director at the Max-Planck-Institut für Kohlenforschung; since 2001 Honorary Professor Universität Düsseldorf. 1975 Liebig Fellowship of the Verband der Chemischen Industrie; 1982 Heisenberg Fellowship of the Deutsche Forschungsgemeinschaft; 1988 Förderpreis of the Alfried-Krupp Stiftung; 2002 WATOC Schrödinger Medal; 2007 Member of Deutsche Akademie der Naturforscher Leopoldina; 2007 Member of International Academy of Quantum Molecular Sciences. 2，课题组网址 http://www.mpi-muelheim.mpg.de/k ... nglish/thiel_e.html 3，研究领域 Our central field of research is Theoretical and Computational Chemistry, in particular Quantum Chemistry. We focus on theoretical developments that extend the scope of computational methodology, especially for large molecules, and we apply theoretical methods to study specific chemical problems, mostly in close cooperation with experimental partners. The activities of the group cover a broad methodological spectrum: ab initio methods density functional theory semiempirical methods combined quantum mechanical/molecular mechanical methods The applications range from accurate calculations on small molecules to the approximate modeling of very complex systems with thousands of atoms. Recent examples adress the vibration-rotation spectroscopy of small reactive species, catalytic reactions of transition metal compounds, properties of electronically excited states, and enzymatic reactions. 4，代表作，发表论文数量以及总被引用次数 http://www.mpi-muelheim.mpg.de/k ... publications_e.html 5，组内概况（包括组内使用软件以及硬件情况，人员组成，以及课题组长爱好等） Theoretical chemistry, computational chemistry, quantum chemistry; ab initio methods, density functional theory, semiempirical methods, combined QM/MM methods. this is a true international group |
8楼2009-11-15 07:37:02
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
fegg7502(金币+10,VIP+0):thank you very much! 11-15 16:28
小木虫(金币+0.5):给个红包，谢谢回帖交流
fegg7502(金币+10,VIP+0):thank you very much! 11-15 16:28
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所在的组： 1. 课题组以及课题组组长的名字职称以及所在国家 Assistant Professor Zhao Yang, Division of Materials Science, School of Materials Science and Engineering, Nanyang Technological University, Singapore. 新加坡 2. 课题组网址 http://www3.ntu.edu.sg/home/zhaoyang/index.html 3. 研究领域 Current Research Interests Miniaturization of electronic and mechanical devices over the past century has brought immeasurable impact onto human lives. Commercial microelectromechanical systems have reached micron scales, and bona fide molecular apparatuses began to emerge setting the stage for upcoming integrated nanoelectromechanics. Dr. Zhao and coworkers systematically investigate carbon-nanotube-based oscillators, bearings and rotators via molecular dynamics simulation in order to establish their optimal operating conditions and to facilitate function-oriented designs. In addition, particular attention is paid to utilization of nanomachinery devices as nanolabs to study energy exchanges among various degrees of freedom, ergodicity on energy surfaces, and equipartition as systems relax, and to test fundamental hypotheses of thermodynamics and statistical mechanics. The advent of ultrafast femtosecond laser spectroscopy brings about intense research interest in relaxation dynamics of photo-excited states in liquids and solids. Newly-arrived technological capabilities to control femtosecond pulse durations and down-to-one-hertz bandwidth resolutions provide novel probes on vibrational dynamics and excitation relaxation. Dr. Zhao and coworkers formulate time-dependent polaronic wave functions that facilitate microscopic modelling of photo-generated excitation relaxation and realistic computation of various third-order optical response functions, and help to achieve a satisfactory comparison between theory and experiment. Carbon nanotubes are attractive candidates for a variety of applications thanks to their remarkable physical, chemical, and mechanical properties. Optical absorption and fluorescence spectroscopy measurements have become an important tool for structure-based characterization and DNA-assisted manipulation of carbon nanotubes. Dr. Zhao and coworkers establish visual, intuitive connections between optical absorption line shapes and their underlying nanotube structures, which are scrutinized by more sophisticated semi-empirical and DFT calculations. 4. 代表作，发表论文数量以及总被引用次数 http://www3.ntu.edu.sg/home/zhaoyang/Publications.html 5. 组内概况（包括组内使用软件以及硬件情况，人员组成，以及课题组长爱好等） 课题组人数不多，老板刚进入NTU没多长时间， 主要使用软件是Fortran，自己编程，比较感兴趣的是极化子动力学以及超快光谱， 极化子输运， 能量转移， 光能捕获， 量子信息， 纳米机械等， 倾向于开发新的物理模型并且应用这些模型对实验进行解析和指导， 并且尽量减少用商业量化软件的使用。具体人员组成在主页上有。 [ Last edited by fegg7502 on 2009-12-13 at 19:11 ] |
9楼2009-11-15 10:49:04
11楼2009-11-16 12:59:43
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1，课题组以及课题组组长的名字职称以及所在国家 Ben Zhong Tang, Ph.D. Chair Professor of Chemistry，中国-香港 2，课题组网址 http://tangbenzhong.polymer.cn/ 3，研究领域 Polymer Chemistry and Materials Science Exploration of new catalyst systems, development of new polymerization reactions, synthesis of new functional materials, discovery of new natural phenomena, and creation of new scientific knowledge 4，代表作，发表论文数量以及总被引用次数 见http://home.ust.hk/~tangbenz/ 5，组内概况（包括组内使用软件以及硬件情况，人员组成，以及课题组长爱好等） 见http://home.ust.hk/~tangbenz/ |
12楼2009-11-16 21:58:28
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
fegg7502(金币+10,VIP+0):thank you very much! 11-17 05:45
小木虫(金币+0.5):给个红包，谢谢回帖交流
fegg7502(金币+10,VIP+0):thank you very much! 11-17 05:45
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13楼2009-11-17 03:08:27
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
fegg7502(金币+10,VIP+0):thank you very much! 11-28 18:46
小木虫(金币+0.5):给个红包，谢谢回帖交流
fegg7502(金币+10,VIP+0):thank you very much! 11-28 18:46
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1，课题组以及课题组组长的名字职称以及所在国家 Computational Bio- and Nano-technology, Prof. Sean Smith, Australia 2，课题组网址 http://web.aibn.uq.edu.au/cbn/index.htm 3，研究领域 Research areas that have taken particular focus within the group in recent years include nanocomposite materials for mobile hydrogen storage applications; nanoparticles and biological dendrimers for gene delivery applications; fluorescent proteins for cellular imaging; and fundamental quantum dynamical methodology development for application in combustion and atmospheric chemistry as well as condensed phase applications such as hydrogen transport in materials and proton chain transfer in biological systems. 4，代表作，发表论文数量以及总被引用次数 http://web.aibn.uq.edu.au/cbn/Publication/publications_static.htm 5，组内概况（包括组内使用软件以及硬件情况，人员组成，以及课题组长爱好等） 硬件：http://web.aibn.uq.edu.au/cbn/research_high_perform.htm 软件：http://web.aibn.uq.edu.au/groups/smith_group/index.php/User_Guide 人员组成：请参照课题组网址 |
14楼2009-11-28 11:43:21
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
fegg7502(金币+10,VIP+0):thank you very much! 11-28 20:02
小木虫(金币+0.5):给个红包，谢谢回帖交流
fegg7502(金币+10,VIP+0):thank you very much! 11-28 20:02
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1.课题组以及课题组组长的名字职称以及所在国家 UCI Electronic Structure Group. Prof. Kieron Burke, USA 2，课题组网址 http://chem.ps.uci.edu/~kieron/dft/ 3, 研究领域 We are a useless bunch of theoretical chemists and physicists devoted to applying Density Functional Theory(DFT) whenever we see more than one particle, i.e. pretty much every aspect of the universe. Guided(=abused, cajoled, bribed) by Prof. Kieron Burke at UCI, our current research interests include: * Intense laser fields * Semiclassical treatment of electrons * Transport through single molecules * Scattering theory * Resonances * Atoms in molecules etc., with applications in * Quantum chemistry * Nanoscience * Attosecond science * Condensed-matter physics * Atomic physics 4，代表作，发表论文数量以及总被引用次数 [1] Time-dependent density functional theory, edited by M. Marques, C.A. Ullrich, F. Noguiera, A. Rubio, K. Burke, and E.K.U. Gross (Springer, Heidelberg, 2006). [2] Special Issue of J. Chem. Theory Comput. in Honor of John P. Perdew for His 65th Birthday J. Chem. Theory Comput., 5, 675(2009) 5，组内概况（包括组内使用软件以及硬件情况，人员组成，以及课题组长爱好等） http://chem.ps.uci.edu/~kieron/dft/ |
15楼2009-11-28 20:00:28
16楼2009-12-16 16:41:18
★ ★ ★ ★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
fegg7502(金币+5,VIP+0):您写详细点，呵呵，每个组奖励10个金币 12-17 16:29
小木虫(金币+0.5):给个红包，谢谢回帖交流
fegg7502(金币+5,VIP+0):您写详细点，呵呵，每个组奖励10个金币 12-17 16:29
17楼2009-12-17 13:57:49
fegg7502(金币-10,VIP+0):抄袭前面的，改正后归还 12-28 17:43
fegg7502(金币+0,VIP+0):这个不是水贴，不要过多回复，不是告诉你了么，改正后归还。，你要是能提供信息的话，同样奖励你的 12-31 17:46
fegg7502(金币+10,VIP+0):改正归还 1-4 23:18
fegg7502(金币+0,VIP+0):这个不是水贴，不要过多回复，不是告诉你了么，改正后归还。，你要是能提供信息的话，同样奖励你的 12-31 17:46
fegg7502(金币+10,VIP+0):改正归还 1-4 23:18
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18楼2009-12-28 15:04:17
fegg7502(金币-5,VIP+0):抄袭前面的，改正后归还 12-28 17:43
fegg7502(金币+0,VIP+0):你可以直接点击你的帖子，把抄人家的编辑掉就是 12-31 17:47
fegg7502(金币+5,VIP+0):改正归还 1-4 23:18
fegg7502(金币+0,VIP+0):你可以直接点击你的帖子，把抄人家的编辑掉就是 12-31 17:47
fegg7502(金币+5,VIP+0):改正归还 1-4 23:18
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19楼2009-12-28 15:04:35
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小木虫(金币+0.5):给个红包，谢谢回帖交流
小木虫(金币+0.5):给个红包，谢谢回帖交流
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20楼2009-12-31 12:28:06
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小木虫(金币+0.5):给个红包，谢谢回帖交流
小木虫(金币+0.5):给个红包，谢谢回帖交流
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21楼2009-12-31 12:36:50
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小木虫(金币+0.5):给个红包，谢谢回帖交流
fegg7502(金币+10,VIP+0):多谢合作，，记得下次不要直接复制别人的粘上去，转载也要说明的 1-1 09:57
fegg7502(金币-11,VIP+0):你是纯忽悠，我是在征集做计算的课题组，你给我发的这个是啥？ 1-1 09:59
fegg7502(金币+1,VIP+0):改正归还，请不要再回复本贴，否则禁言。 1-4 23:19
小木虫(金币+0.5):给个红包，谢谢回帖交流
fegg7502(金币+10,VIP+0):多谢合作，，记得下次不要直接复制别人的粘上去，转载也要说明的 1-1 09:57
fegg7502(金币-11,VIP+0):你是纯忽悠，我是在征集做计算的课题组，你给我发的这个是啥？ 1-1 09:59
fegg7502(金币+1,VIP+0):改正归还，请不要再回复本贴，否则禁言。 1-4 23:19
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22楼2009-12-31 23:45:10
fegg7502(金币+0,VIP+0):最后再告诉你一次，你把你上面抄人家的信息编辑掉之后，我会把扣你的金币给归还的，你再这样捣乱的话，按照版规禁言 1-1 10:06
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23楼2009-12-31 23:46:14
24楼2010-01-01 09:49:03
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小木虫(金币+0.5):给个红包，谢谢回帖交流
小木虫(金币+0.5):给个红包，谢谢回帖交流
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25楼2010-01-01 21:25:32
26楼2010-11-21 19:28:01
★★★★★ 五星级,优秀推荐
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fegg7502(金币+10):辛苦了 2010-11-21 22:49:07
fegg7502(金币+10):辛苦了 2010-11-21 22:49:07
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1，课题组以及课题组组长的名字职称以及所在国家 Kerstin Hummer && Georg Kresse 2，课题组网址 http://cmp.univie.ac.at/ 3，研究领域 Computational materials science is one of the fastest developing fields in Physics and Chemistry. It is focused on the investigation of the complex properties of solids and liquids on an atomistic scale - making a quantum-mechanical description of the interaction between atoms and electrons mandatory. Although the basic concepts of quantum mechanics have been discovered about 80 years ago, a wide-scale application on materials science has only become feasible in the last decades. Based on the developement of density functional theory (DFT) by Walter Kohn, systems of several hundred atoms can be routinely simulated on present-day computers. The Vienna ab-initio Simulations Package (VASP), which has been developed in our group, is one of the most efficient implementations. At the moment, VASP is used by more than 1000 research groups in industry and academia worldwide. It is also used as a common tool within most of the research projects in our group. Exploration of new catalyst systems, development of new polymerization reactions, synthesis of new functional materials, discovery of new natural phenomena, and creation of new scientific knowledge 4，代表作，发表论文数量以及总被引用次数 http://cmp.univie.ac.at/publicationshighlights/ 5，组内概况（包括组内使用软件以及硬件情况，人员组成，以及课题组长爱好等） http://cmp.univie.ac.at/vasp/ |
27楼2010-11-21 20:52:47
28楼2011-04-19 13:29:44
简单回复
凝聚态女孩3楼
2009-11-14 23:11
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fegg7502(金币+0,VIP+0):把你们组的信息贴出来晒晒啊，呵呵奖励10个金币 11-14 23:30
顶一下顶一下
dongdong388110楼
2009-11-15 19:39
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顶一下 支持