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重獎(jiǎng)?wù)骷瘒?guó)內(nèi)國(guó)外做理論計(jì)算課題組的信息 已有15人參與
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[ Last edited by cenwanglai on 2011-10-17 at 07:15 ] |
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fegg7502
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1，課題組以及課題組組長(zhǎng)的名字職稱以及所在國(guó)家 Prof. Dr. Walter Thiel， Max-Planck-Institut für Kohlenforschung，Kaiser-Wilhelm-Platz 1。。。。。德國(guó) 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，課題組網(wǎng)址 http://www.mpi-muelheim.mpg.de/k ... nglish/thiel_e.html 3，研究領(lǐng)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，發(fā)表論文數(shù)量以及總被引用次數(shù) http://www.mpi-muelheim.mpg.de/k ... publications_e.html 5，組內(nèi)概況（包括組內(nèi)使用軟件以及硬件情況，人員組成，以及課題組長(zhǎng)愛(ài)好等） Theoretical chemistry, computational chemistry, quantum chemistry; ab initio methods, density functional theory, semiempirical methods, combined QM/MM methods. this is really an international group |
4樓2010-03-19 20:59:49
fegg7502
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1，課題組以及課題組組長(zhǎng)的名字職稱以及所在國(guó)家 Prof. Dr. Haijun Jiao, 中國(guó)科學(xué)院山西煤化所，China 1985年畢業(yè)于山西師范大學(xué)化學(xué)系化學(xué)專業(yè)，獲理學(xué)學(xué)士學(xué)位。畢業(yè)后留校工作，1987年赴德國(guó)Erlangen-Nürnberg大學(xué)留學(xué)，1992 年獲得有機(jī)化學(xué)理學(xué)碩士學(xué)位 (Diplom)，1995年獲得理學(xué)博士學(xué)位 (Dr. rer. nat.)。畢業(yè)后在該所工作至2000年，隨后赴法國(guó)Rennes國(guó)家科學(xué)研究中心(CNRS)固體材料研究所進(jìn)行合作研究，2001年返回德國(guó) Erlangen-Nürnberg大學(xué)有機(jī)化學(xué)研究所工作，2002年起在德國(guó)Rostock有機(jī)催化研究所工作。2002年底入選中科院“引進(jìn)國(guó)外杰出人才”計(jì)劃后到山西煤化所工作。 長(zhǎng)期從事有機(jī)化學(xué)，無(wú)機(jī)化學(xué)，物理化學(xué)，金屬有機(jī)化學(xué)以及材料科學(xué)等領(lǐng)域的研究工作。應(yīng)用量子化學(xué)方法，在反應(yīng)機(jī)理、芳香性、過(guò)渡金屬配合物、均相催化和非均相催化研究與新型材料設(shè)計(jì)方面有相當(dāng)?shù)姆e累，并與實(shí)驗(yàn)研究的最新結(jié)果密切結(jié)合，取得了一系列很有價(jià)值的研究成果。提出了判斷芳香性新的磁性標(biāo)準(zhǔn)：核獨(dú)立化學(xué)位移（NICS），在有機(jī)化學(xué)界產(chǎn)生了巨大的反響。目前，核獨(dú)立化學(xué)位移（NICS）作為一個(gè)簡(jiǎn)單、有效的標(biāo)準(zhǔn)而廣泛用于芳香性的研究。在煤的間接液化過(guò)程中，對(duì)諸如費(fèi)托合成、加氫脫硫脫氮、氫化反應(yīng)及氫甲�；磻�(yīng)等重要催化過(guò)程進(jìn)行了詳細(xì)的機(jī)理研究。 2，課題組網(wǎng)址 http://sourcedb.cas.cn/sourcedb_ ... 090704_1930402.html 3，研究領(lǐng)域 采用量子化學(xué)方法研究過(guò)渡金屬化合物的結(jié)構(gòu)與反應(yīng)性、催化反應(yīng)機(jī)理及催化新材料的分子設(shè)計(jì)等。內(nèi)容涉及： （1） 催化劑的表面結(jié)構(gòu)與反應(yīng)性； （2） 催化反應(yīng)機(jī)理； （3） 催化劑表面結(jié)構(gòu)的調(diào)控； （4） 催化劑的分子設(shè)計(jì)。 4，代表作，發(fā)表論文數(shù)量以及總被引用次數(shù) 近年來(lái)，在J. Am. Chem. Soc.、Angew. Chem. Int. Ed.、J. Catal.、Chem. Eur. J.、J. Phys. Chem.、Organometallic 等國(guó)際著名刊物發(fā)表論文200多篇，論文累計(jì)被引用次數(shù)達(dá)7100次。 5，組內(nèi)概況（包括組內(nèi)使用軟件以及硬件情況，人員組成，以及課題組長(zhǎng)愛(ài)好等） vasp, gaussian, dmol3, castep, et al.組內(nèi)計(jì)算硬件資源很強(qiáng)大。。 |
2樓2010-03-19 20:58:57
fegg7502
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1，課題組以及課題組組長(zhǎng)的名字職稱以及所獲得獎(jiǎng)項(xiàng)和所在國(guó)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，課題組網(wǎng)址 http://www.chem.cornell.edu/faculty/index.asp?fac=32 3，研究領(lǐng)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，發(fā)表論文數(shù)量以及總被引用次數(shù) 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，組內(nèi)概況（包括組內(nèi)使用軟件以及硬件情況，人員組成，以及課題組長(zhǎng)愛(ài)好,等） |
3樓2010-03-19 20:59:21
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- 管轄: 第一性原理
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所在的組： 1. 課題組以及課題組組長(zhǎng)的名字職稱以及所在國(guó)家 Assistant Professor Zhao Yang, Division of Materials Science, School of Materials Science and Engineering, Nanyang Technological University, Singapore. 新加坡 2. 課題組網(wǎng)址 http://www3.ntu.edu.sg/home/zhaoyang/index.html 3. 研究領(lǐng)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，發(fā)表論文數(shù)量以及總被引用次數(shù) http://www3.ntu.edu.sg/home/zhaoyang/Publications.html 5. 組內(nèi)概況（包括組內(nèi)使用軟件以及硬件情況，人員組成，以及課題組長(zhǎng)愛(ài)好等） 課題組人數(shù)不多，老板剛進(jìn)入NTU沒(méi)多長(zhǎng)時(shí)間， 主要使用軟件是Fortran，自己編程，比較感興趣的是極化子動(dòng)力學(xué)以及超快光譜， 極化子輸運(yùn)， 能量轉(zhuǎn)移， 光能捕獲， 量子信息， 納米機(jī)械等， 傾向于開(kāi)發(fā)新的物理模型并且應(yīng)用這些模型對(duì)實(shí)驗(yàn)進(jìn)行解析和指導(dǎo)， 并且盡量減少用商業(yè)量化軟件的使用。具體人員組成在主頁(yè)上有。 |
5樓2010-03-19 21:00:09
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