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小木虫论坛-学术科研互动平台 » 计算模拟区 » 计算模拟 » 版务 » 重奖征集国内国外做理论计算课题组的信息
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[交流] 重奖征集国内国外做理论计算课题组的信息已有15人参与



不知不觉中，计算区已经成立两年多了，http://muchong.com/bbs/viewthread.php?tid=1661091&fpage=0&view=&highlight=&page=1
虫子们的热情投入，计算区迅速壮大起来！
我们既从中学习了知识，又结识了志同道和的朋友。
虫缘虫聚，两年前的陌生人，如今，有的已成为师兄师弟师姐师妹。
   

记得计算区刚成立的时候，曾有位虫子开帖征集国内做计算的牛人，当时计算区刚成立，回复的还不是很多，而且都是国内组的信息。时值今日，计算区两周年的庆祝日子，又有分子模拟版成立与量子化学版改版的大事，计算区有很多虫子都已远渡重洋，求学或工作在他乡。
特此，再次征集做理论计算组的信息，可以是理论物理、化学、生物等课题组。以来可以使大家了解国内国外的行情，给新虫考研、考博做参考，也能给即将博士毕业的老虫子申请博士后或者找工作提供信息。


希望虫子们积极参与，提供自己所知道的国内或者国外做理论计算组的信息，格式要求如下


1，课题组以及课题组组长的名字职称以及所在国家

2，课题组网址

3，研究领域

4，代表作，发表论文数量以及总被引用次数

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）





欢迎大家踊跃参与，以上五条，每提供一条奖励2个金币，待征集够100个课题组的时候将汇集制作成PDF书籍以供大家分享




[ Last edited by cenwanglai on 2011-10-17 at 07:15 ]
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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):thank you very much! 2010-03-20 15:17
Donald G. Truhlar

Link：
http://comp.chem.umn.edu/truhlar/

研究领域
1. Quantum mechanical dynamics
2. Semiclassical dynamics: VTST and multi-surface trajectories
3. Force fields, potential energy surfaces, direct dynamics, and computational thermochemistry
4. Solvation effects
5. Biochemistry
6. Nanomaterials
7. Integrated Tools for Computational Chemical Dynamics
8. Grand Challenge: Computational Chemical Dynamics of Complex Systems
9*. Earth and Planetary Materials Research


Selected Research Highlights
Jan. 12, 2010
Least-action tunneling paths

May 11, 2009
Consistent van der Waals Radii

Mar. 03, 2008
Force Fields for Complex Reactions

Feb. 07, 2008
The SM8 Universal Solvation Model

Feb. 07, 2008
Truhlar Group Research Highlights

Feb. 06, 2008
Toward Accurate Potentials for Condensed-Phase Chemical Reactions: Electrostatically Embedded Multi-Configuration Molecular Mechanics

Jun. 25, 2007
Computer Simulations Show that the Hydrogen Radical Transfer Reaction Catalyzed by Methylmalonyl-CoA Mutase and Coenzyme B12 is Dominated by Extreme Quantum Mechanical Tunneling

Apr. 07, 2007
Truhlar Group Progress Report: NSF Research

Feb. 02, 2007
Current highlights in medicinal chemistry and enzyme kinetics

Feb. 01, 2007
Solvation research

Jan. 31, 2007
Computational nanoscale science

Jan. 30, 2007
Photochemical dynamics

Jan. 29, 2007
Thermochemical kinetics, environmental dynamics, planetary and earth sciences, catalysis, and combustion modeling: Next-generation density functionals and new methods for calculating potential energy functions

Jul. 10, 2006
Assessment of the pairwise additive approximation and evaluation of many-body terms for water clusters

Feb. 15, 2006
Critical properties of aluminum

Jan. 18, 2006
Improved density functionals for water

Jan. 04, 2006
Enzyme catalysis: Quantum effects and non-perfect synchronization

Aug. 09, 2005
Photodissociation of ammonia

Aug. 05, 2005
Improved density functionals for water

Aug. 04, 2005
Enzyme catalysis: quantum effects and non-perfect synchronization

Apr. 01, 2005
ECCC10 feature paper: QM/MM: What have we learned, where are we, and where do we go from here?

Mar. 31, 2005
NSF annual report: Quantum mechanical effects in complex systems

Mar. 02, 2005
Quantum mechanical reaction rate constants by vibrational configuration interaction

Mar. 01, 2005
Computation-team to advance efficiency of Naval energy

Nov. 08, 2004
Quantum mechanical reaction rates with vibrational configuration interaction

May 26, 2004
SCC-DFTB with MM by GHO

Dec. 11, 2003
DHFR kinetic isotope effects

Oct. 17, 2003
Quantum mechanical rare event sampling

Oct. 03, 2003
Laser-controlled chemistry: Modeling the photodissociation dynamics of LiFH with semiclassical trajectories

Oct. 02, 2003
Research overview: HTML format PowerPoint format, PDF format

Jan. 08, 2003
Multicoefficient Correlation methods for thermochemistry and thermochemical kinetics

Dec. 12, 2002
Carbene Isomerization: The importance of tunneling

Oct. 12, 2002
Transition states for quantum photochemistry and the breakdown of the Born-Oppenheimer approximation for laser-induced Chemistry

Aug. 08, 2001
Quantum mechanical tunneling in methylamine Dehydrogenase

Nov. 15, 2000
Progress on the four-body problem: Quantum mechanics of HF dimer

July 26, 2000
Coupled motion in the quantum dynamics of enzyme reactions

Feb. 09, 2000
Computational electrochemistry: Prediction of environmentally important redox potentials
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fegg7502

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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。。
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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）
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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 really an  international group
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