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See also Nature News & Views,¡°Condensed-matter physics: Pressure for change in metals¡±, Nature 458, 158 (2009).
Highlighted by Nature Photonics 3, 250, (2009), Chemistry World, Chemical& Engineering News, and so on.
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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

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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.

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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).

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Prof. Dr. Walter Thiel£¬ Max-Planck-Institut f¨¹r Kohlenforschung£¬Kaiser-Wilhelm-Platz 1¡£¡£¡£¡£¡£µÂ¹ú
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 Z¨¹rich; since 1999 Director at the Max-Planck-Institut f¨¹r Kohlenforschung; since 2001 Honorary Professor Universität D¨¹sseldorf.

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.

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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.


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Theoretical chemistry, computational chemistry, quantum chemistry; ab initio methods, density functional theory, semiempirical methods, combined QM/MM methods.

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Assistant Professor Zhao Yang, Division of Materials Science, School of Materials Science and Engineering, Nanyang Technological University, Singapore.

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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.

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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

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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.
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    * Semiclassical treatment of electrons
    * Transport through single molecules
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    * Atomic physics
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[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)

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