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小木虫(金币+0.5):给个红包，谢谢回帖交流
fegg7502: 2011-02-07 09:55:15
fegg7502(金币+10): 辛苦了 2011-02-07 09:55:25
小木虫(金币+0.5):给个红包，谢谢回帖交流
fegg7502: 2011-02-07 09:55:15
fegg7502(金币+10): 辛苦了 2011-02-07 09:55:25
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Weitao Yang, Ph.D. Department of Chemistry, Duke University Research Directions: Density Functional Theory and Linear Scaling Computation Electronic structure calculations provide fundamental information of molecular structure and interaction, and the potential energy surfaces necessary for studying molecular dynamics. Description of electrons is necessarily based on quantum mechanics principles. Both conventional ab initio wave function methods and the Kohn-Sham density-functional theory are successful approaches. Because of the nature of quantum particles and the many-body interaction between the electrons, quantum mechanical calculations are most demanding in computational effort. Therefore the accuracy and efficiency of the methods are major concerns. We believe that density functional theory is the method of choice for large systems. In terms of computational efficiency, DFT calculations, along with the Hartree-Fock (HF) method, are of the lowest cost of first-principle methods. In terms of accuracy, DFT in its current state is already better than HF method in describing chemistry and, because of its rigorous theoretical foundation, potentially it can provide much better accuracy of prediction through the development of energy functionals. We plan to develop methods for efficient and accurate determination of electronic structure of large molecules based on DFT. Specifically, we plan: (1) to make DFT calculations very efficient by the development of optimal linear scaling approaches based on the newly developed absolute minimum principles with nonorthogonal localized orbitals for the diagonalization problem and the recursive bisection method for the classical Coulomb interaction of electrons, and (2) to enhance the accuracy of DFT by the construction of new and improved density functionals for electron exchange and correlation based on the adiabatic connection, and the formulation of functionals from wave function approach with localized orbitals. Our development aims at linear scaling DFT computational methods, which are optimal and robust, and exchange-correlation functionals in terms of localized orbitals, which are accurate, open for systematic improvement, and feasible for calculations within the linear scaling computational formalism. We emphasize the use of localized molecular orbitals in our approaches, because we believe that localized orbitals provide not only computational efficiency for linear scaling algorithms, but also physical insight and local and hence more economical approach to electron correlation. Our research will build on the current development in the field and should contribute to the progress of theoretical and computational chemistry in becoming an equal partner with other more traditional fields of chemistry. Research Directions: Quantum Mechanical Studies of Biological Systems We plan to extend and apply our linear-scaling semiempirical methods to study mechanism of enzyme reaction systems. Our continuing collaboration with biochemists and biophysicists at the University of North Carolina-Chapel Hill is essential to this effort. We are also developing novel methods to describe the active site of enzymes with quantum mechanics and the rest of the enzyme with empirical molecular mechanics. Our development will be focused on the optimal modeling of the boundary between the quantum mechanical part and the molecular mechanics part. The proposed method will be applied to study the catalytic reaction mechanisms. This will lead to accurate and efficient methods of molecular modeling for enzyme and proteins. It will foster our understanding of biological catalytic processes at the molecular level, and facilitate the design of drugs and inhibitors. HOME PAGE: http://www.chem.duke.edu/~yang/index.htm |
33楼2011-02-06 22:06:13
fegg7502
荣誉版主 (知名作家)
无
- 计算强帖: 5
- 应助: 20 (小学生)
- 贵宾: 13.133
- 金币: 18806.3
- 散金: 2753
- 红花: 31
- 沙发: 13
- 帖子: 7486
- 在线: 590.7小时
- 虫号: 352334
- 注册: 2007-04-22
- 性别: GG
- 专业: 催化化学
- 管辖: 第一性原理
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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。。 |
2楼2010-03-19 20:58:57
fegg7502
荣誉版主 (知名作家)
无
- 计算强帖: 5
- 应助: 20 (小学生)
- 贵宾: 13.133
- 金币: 18806.3
- 散金: 2753
- 红花: 31
- 沙发: 13
- 帖子: 7486
- 在线: 590.7小时
- 虫号: 352334
- 注册: 2007-04-22
- 性别: GG
- 专业: 催化化学
- 管辖: 第一性原理
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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） |
3楼2010-03-19 20:59:21
fegg7502
荣誉版主 (知名作家)
无
- 计算强帖: 5
- 应助: 20 (小学生)
- 贵宾: 13.133
- 金币: 18806.3
- 散金: 2753
- 红花: 31
- 沙发: 13
- 帖子: 7486
- 在线: 590.7小时
- 虫号: 352334
- 注册: 2007-04-22
- 性别: GG
- 专业: 催化化学
- 管辖: 第一性原理
|
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 really an international group |
4楼2010-03-19 20:59:49
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