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wolfzhong

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fegg7502(金币+10):thank you very much! 2010-03-20 15:16
杨学明，男，1962年10月生，无党派。在美国加州大学圣巴巴拉分校获博士学位，曾先后在美国普林斯顿大学、加州大学劳伦斯伯克利国家实验室进行博士后研究工作。

    中国科学院大连化学物理研究所所长助理，研究员、分子反应动力学国家重点实验室主任，973项目首席科学家, 2006年当选美国物理学会会士（Fellow），获得中国科学院杰出科技成就奖，何梁何利科学与技术进步奖，首届周光召杰出青年基础科学奖。

    主要开展以下几方面的工作：基元化学反应的微观机理的研究，包括化学反应过渡态、共振态动力学机理以及化学反应过程的非绝热动力学；分子光化学动力学机理的研究，特别是大气化学以及星际化学中相关分子光化学过程的探索；复杂体系动力学的研究，如燃烧化学以及气相化学沉积过程的动力学机理等；表面化学反应动力学以及表面光化学反应动力学研究，主要是催化反应以及光催化过程特别是光催化制氢过程中的微观机理。

    利用自行研制的、国际领先的科学仪器，在化学反应动力学研究方面取得了系列性的、备受国际瞩目的重要研究成果，将基元化学反应动力学研究全面推到了全量子态分辨的高水平上，并通过与理论学者的合作，解决了化学动力学研究领域长期存在的一些科学难题，对反应过渡态及共振态动力学研究做出了重要贡献。

    共发表研究论文170多篇，其中6篇SCIENCE 论文，1篇NATURE，3篇PNAS ，9篇发表在PRL/JACS上, 主编英文专著一部。科研成果连续两年被选为“中国十大科技进展新闻”。近年来在重要国际会议上的特邀报告达30多次。2001年起，已培养硕士、博士13名。获得国家自然科学二等奖、辽宁省自然科学一等奖等。

    任“International Reviews in Physical Chemistry”, “Chemical Physics Letters”, “Physical Chemistry Chemical Physics”等三种国际刊物和2中国内刊物编委，任 “Journal of Physical Chemistry A/B/C” 期刊高级编辑，任中国期刊“Chinese Journal of Chemical Physics”主编。任“中国科学技术大学”及“大连理工大学”兼职教授。


研究方向：


职务：


社会任职：


获奖及荣誉：


代表论著：
1. M. Qiu et al., Observation of Feshbach Resonances in the F+H2 -> HF+H Reaction, Science, 311 (2006), 1440(2006)

2. J. Zhang et al., State-to-State-to-State Dynamics of the D+H2 -> DH+H Reaction: Control of Transition State Pathways via Reagent Orientation, Phys. Rev. Lett., 96, 093201(2006)

3. K. Yuan et al., An Experimental and Quantum Dynamical Study on an Asymmetric Insertion Reaction: State-to-State Dynamics of O + HD -> OH+ D, Phys. Rev. Lett., 96, 103202(2006)  

4. D. Dai et al., Interference of quantized transition-state pathways in the H+D2 -> D+HD chemical reaction, Science, 300, 1730(2003)  

5. S. A. Harich et al., Forward scattering due to slow-down of the intermediate in the H+HD   -> D+H2 reaction, Nature, 419, 281(2002)   

Link:
http://sourcedb.dicp.cas.cn/zw/z ... 090820_2428109.html
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wolfzhong

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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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wolfzhong

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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
Henry F. Schaefer III

Link :
http://www.ccqc.uga.edu/

Research Interests :
Research Interests

The Center for Computational Quantum Chemistry seeks to develop theoretical and computational methods through mathematical models for describing and understanding the movement and function of electrons in molecules and to apply the theoretical methods to significant problems of broad chemical interest. Some of the theoretical methods under development include the configuration interaction, coupled cluster, and Brueckner methods and associated analytic gradient techniques. Additional theoretical work involves density functional theory, the evaluation of electron repulsion integrals, and the treatment of relativistic effects. Currently applications to several areas of chemistry are of special concern:


the potential energy hypersurfaces that govern elementary gas phase chemical reactions, including systems pertinent to combustion;
fundamental problems in physical organic chemistry involving, for example, carbenes and other biradical species and systems such as the [n] paracyclophanes and [10] annulene;
organosilicon chemistry, specifically the prediction and understanding of the properties of silicon analogs of both common and unknown hydrocarbon compounds;
hydrogen bonding in systems as complicated as the guanine-cytosine base pair;
the study of molecular ions and ion clusters pertinent to atmospheric chemistry.
Publications

T.J. van Huis, H.F. Schaefer, "The ClO4 Radical: Experiment vs. Theory," J. Chem. Phys. 1997, 106, 4028.

J.T. Fermann, B.C. Hoffmann, G.S. Tschumper, H.F. Schaefer, "The Hydroperoxyl Radical Dimer: Triplet Ring of Singlet String?," J. Chem. Phys. 1997, 106, 5102.

S.S. Wesolowski, J.T. Fermann, T.D. Crawford, H.F. Schaefer, "The Weakly Bound Dinitrogen Tetroxide Molecule: High Level Single-Reference Wave Functions are Good Enough," J. Chem. Phys. 1997, 106, 7178.

G.S. Tschumper, Y. Yamaguchi, H.F. Schaefer, "A High Level Theoretical Investigation of the Cyclic Hydrogen Fluoride Trimer," J. Chem. Phys. 1997, 106, 9627.

Y. Xie, P.R. Schreiner, P.R. Schleyer, H.F. Schaefer, "The Naphthyl-carbene Potential Energy Hypersurface," J. Am. Chem. Soc. 1997, 119, 1370.

P.S. 此人他引化学界都很高
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wolfzhong

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fegg7502(金币+10):thank you very much! 2010-03-20 15:17
Genort Frenking

H. F. Schaefer III 上世纪的访问学者，福井的学生 。 发欧洲化学以上的杂志跟吃菜一样，还有多篇Science。

Link:
http://www.uni-marburg.de/fb15/ag-frenking

The Frenking GroupWith this page we want to introduce the members and the research activities of the computational chemistry group of Prof. Frenking, Philipps Universität of Marburg. For comments or questions you may contact us via eMail: frenking@see.foot.note. We kindly ask former members of the group to keep us updated about their address, in order that we can contact them for future group meetings.

Research Profile of the Frenking GroupThe main research area of the Frenking-Group is the application of theoretical methods for studying structure, reactivity, physical properties and bonding situation of molecules, particularly transition metal compounds. We are using quantum mechanical ab-initio as well as density functional methods in conjunction with effective core potentials for the heavy atoms.

At present we are engaged in a thorough investigation of the nature of the chemical bond across the periodic table using an energy decomposition analysis (EDA). The EDA method makes it possible to quantify the contributions of covalent and classical electrostatic interactions to a chemical bond. It is also possible to estimate the strength of σ, π and δ bonding in multiple bonds.

Another focus of our theoretical work are systematic studies of metal-ligand interactions in transition metal compounds in high and low oxidations states. We are searching for new transition metal complexes with ligands that have not been synthsized before. We are also engaged in the calculation and analysis of the bonding interactions of donor-acceptor complexes.

Another research area are theoretical investigations of reaction mechanisms. The main focus lies in the field of transition metal mediated reactions. We are particularly interested in homogeneously catalysed reactions. Recent work has been carried out in the field of oxidation reactions of transition metal oxides and peroxides. A particular emphasis of our work lies in the analysis of the calculated data in order to provide an understanding of the theoretical and experimental results in terms of chemical models, which are derived from accurate theoretical calculations rather than ad hoc assumptions.

The following publications are representative examples of our work:“Why do the Heavy-Atoms Analogues E2H2 (E = Si - Pb) Exhibit Unusual Structures?”
M. Lein, A. Krapp, G. Frenking, J. Am. Chem. Soc. 127, 6290 (2005)


“Orbital Overlap and Chemical Bonding.”
A. Krapp, F. M. Bickelhaupt, G. Frenking, Chem. Eur. J. 12, 9196 (2006)


“Di-Valent Carbon(0) Chemistry of Carbodiphosphoranes.”
R. Tonner, F. Öxler, B. Neumüller, W. Petz, G. Frenking, Angew. Chem. 118, 8206 (2006); Angew. Chem. Int. Ed. 45, 8038 (2006)


“Direct Estimate of Strength of Conjugation and Hyperconjugation with the EDA Method.”
I. Fernández and G. Frenking, Chem. Eur. J. 12, 3617 (2006)


“Unicorns in the world of Chemical Bonding Models.”
A. Krapp, G. Frenking, J. Comput. Chem. 28, 15 (2007)


“Is This a Chemical Bond? A Theoretical Study of Ng2@C60 (Ng = He, Ne, Ar, Kr, Xe).”
A. Krapp and G. Frenking, Chem. Eur. J. 13, 8256 (2007).


“C(NHC)2: Divalent Carbon(0) Compounds with N-Heterocyclic Carbene Ligands – Theoretical Evidence for a Class of Compounds with Promising Chemical Properties.”
R. Tonner and G. Frenking, Angew. Chem. 119, 8850 (2007); Angew. Chem. Int. Ed. 46, 8695 (2007)


“Divalent Carbon(0) Chemistry. Part 1: Parent Compounds.”
R. Tonner and G. Frenking, Chem. Eur. J. 14, 3260 (2008)


“Divalent Carbon(0) Chemistry. Part 2: Protonation and Complexes With Main Group and Transition Metal Derived Lewis Acids.”
R. Tonner and G. Frenking, Chem. Eur. J. 14, 3273 (2008)


“Ligand-Tuned Regioselectivity of a Cobalt Catalyzed Diels-Alder Reaction. A Theoretical Study.”
P. Mörschel, J. Janikowski, G. Hilt and G. Frenking, J. Am. Chem. Soc. 130, 8952 (2008)


“Twelve One-Electron Ligands Coordinating one Metal Center: Structure and Bonding of [Mo(ZnCH3)9(ZnCp*)3].”
T. Cadenbach, T. Bollermann, C. Gemel, I. Fernández, M. von Hopffgarten, G. Frenking, R. Fischer, Angew. Chem. 120, 9290 (2008); Angew. Chem. Int. Ed. 47, 9150 (2008)


“Carbon Complexes as Electronically and Sterically Tunable Analogues of Carbon Monoxide in Coordination Chemistry.”
A. Krapp, G. Frenking, J. Am. Chem. Soc. 130, 16646 (2008)
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wolfzhong

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fegg7502(金币+10):thank you very much! 2010-03-20 15:16
William A. Goddard III

看过他的一些文献，觉得此人属于牛人。没仔细查看。

Link: http://www.wag.caltech.edu/home/wag/wag.html

Research Areas
Professor Goddard's research focuses on:
Developing new methods for theory including:
quantum mechanics for the electronic wavefunctions of large molecules and crystals, including the many-body effects needed to describe reactions.[1-3]
force fields to describe the dynamics of atomic motions[4,5]
molecular dynamics of large molecules and solids to determine the structure, vibrations, and dynamical processes of materials[6-8]
statistical mechanics to describe phase diagrams (mixtures of molecules and polymers; metallic alloys)

Implementation of these methods in efficient software for high speed calculations using massively parallel computers

Applications of these methods to important problems in the chemistry, materials, and biological sciences including:
prediction of protein tertiary structure from primary sequence
mechanisms of catalytic reactions on surfaces (heterogeneous) and in solution (homogeneous)[9,10]
reconstruction of semiconductor, ceramic, and polymer surfaces
growth of semiconductors and ceramics using molecular beam epitaxy (MPE) and chemical vapor deposition (CVD)
properties of amorphous polymers (moduli, surface tension, gas diffusion, glass temperature, hyperpolarizabilities)[11].
properties at semiconductor heterojunctions
structure and energetics of protein/DNA complexes[12,13]

Application of these methods to important industrial problems. Current projects include:
VPO catalysis - mechanism of highly selective oxidation of butane to maleic anhydride; develop experimental tests for the mechanism and extend to new substrates
HgCdTe - mechanism of MBE growth for (100) Hg1-xCdxTe; develop a growth strategy for incorporating As at Te sites (p type doping) and for preventing Hg vacancies
nylon - determine how the properties of nylon (moduli, melting point) are related to molecular structure; learn how to prevent deleterious incorporation of H2O.
gas diffusion in polymers - characterize diffusion of small gases (CO2, O2 etc.) in copolymers; determine how it depends on character of copolymer.
corrosion inhibitors - replace imidazolines.
wear inhibitors - replace Zn dithioalkylether phosphates.
scale inhibitors - replace phosphonate amines.
scale dissolvers - replace EDTA.
demulsifiers - find effective ones for asphaltines.
References
"Pseudospectral contracted configuration interaction from a generalized valence bond reference" J Chem Phys 101, 2986, (1994).
"New pseudospectral algorithms for electronic structure calculations: Length scale separation and analytical two-electron integral corrections" J. Chem. Phys. 101, 4028 (1994).
"Accurate first principles calculation of molecular charge distributions and solvation energies from ab initio quantum mechanics and continuum dielectric theory" J Am Chem Soc 116, 11875 (1994).
"UFF, a full periodic table force field for molecular mechanics and molecular dynamics", Am Chem Soc 114, 10024 (1992);
"Force fields, structures, and properties of poly(vinylidene fluoride) crystals", Macromolecules 25, 7268 (1992).
"The reduced cell multipole method for Coulomb interactions in periodic systems with million-atom unit cells", Chem Phys Lett 196, 6 (1992).
"Atomic level simulations on a million particles: The cell multipole method for Coulomb and London nonbond interactions", J Chem Phys 97, 4309 (1992).
"Protein simulations using techniques suitable for very large systems: the cell multipole method for nonbond interactions and the Newton-Euler inverse mass operator method for internal coordinate dynamics", Proteins 20, 227 (1994).
"Theoretical studies of Ziegler-natta catalysis: Structural variations and tacticity control", J Am Chem Soc 116, 1481 (1994).
"The mechanism and energetics for dehydrogenation of methane by gaseous iridium ions", Organometallics 13, 1870 (1994).
"Valence-bond charge transfer model for nonlinear optical properties of charge-transfer organic molecules", J Am Chem Soc 116, 10679 (1994).
"Contributions of the thymine methyl group to the specific recognition of poly- and mononucleotides: An analysis of the relative free energy of solvation of thymine and uracil", Biochemistry 33, 3050 (1994).
"Design superiority of palindromic DNA sites for site-specific recognition of proteins: tests using protein stitchery" Proc. Natl. Acad. Sci.90, 4892 (1993).
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wolfzhong

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fegg7502(金币+10):thank you very much! 2010-03-21 14:04
Robert H. Crabtree
Professor of Chemistry
Member of Yale faculty since 1977 这位prof. 是实验与理论结合的，看到文献中多次应用他的实验和理论研究成果。Yale的教授，想必不会差到哪里吧

E-mail: robert.crabtree@yale.edu
Web site: http://ursula.chem.yale.edu/~crabtree

Research Design and synthesis of inorganic, coordination or organometallic molecules with unusual structures and properties. These are typically catalytic properties for atom economic (green) transformations, bioinorganic relevance or utility in alternative energy strategies, such as solar energy and hydrogen storage. Molecular recognition is applied to homogeneous catalysis to obtain high selectivity. Computational and physicochemical insights are obtained from collaborative work.

Education
B.A. New College, Oxford 1970
Ph.D. Sussex University 1973
Postdoctoral Fellow, CNRS, Gif-s-Yvette, France, 1973-75
Attaché de Recherche, Gif, 1975-77

Honors
DuPont Young Faculty Fellow, 1977
A.P. Sloan Foundation Fellow, 1981
Junior Faculty Fellow, Yale, 1981
Dreyfus Teacher-Scholar, 1982
Corday-Morgan Medal, 1984
Esso Lectureship, Toronto, 1986
Albright and Wilson Visiting Prof., Warwick, 1986
Editorial Board, Chemical Reviews, 1990
Organometallic Chemistry Prize of RSC, 1991
Organometallic Chemistry Prize of ACS, 1993
Mack Award, Ohio State Univ., 1994
Editorial Board, J. Mol. Catal., 1995
Assoc. Ed., Americas, New J. Chem., 1998
Chair, Div. of Inorg. Chem., ACS., 1998
Ed. Board, Comptes Rendues (Paris), 1998
Dow Lecturer, Univ. of Ottowa, 1999
ISI Highly Cited Author Award, 2000
Bailar Medal, Univ. of Illinois, 2001
Rh Bicentennial Award; Ed. Board, Coor. Chem. Rev., 2002
Dow Lecturer, Berkeley, Williams Lecture, Oxford, 2004
Sabatier Lecture, Toulouse; Brewster Lecture, Kansas, 2006
Karcher Medal (Oklahoma), 2007
Pedersen Lecture (duPont), Lutz Lecture (U Va) 2008
John Osborn Lecturer (Strasbourg); Mond Lecture Series, Roy. Soc. Chem; Shore Lecture (Ohio State U), 2009

Recent Publications
W. McNamara, R. Snoeberger, G. Li, J. Schleicher, C. Cady, M. Poyatos, C. Schmuttenmaer, R.H. Crabtree, G.W. Brudvig, & V. Batista. Acetylacetonate Anchors for Robust Functionalization of TiO2 Nanoparticles with Mn(II)-Terpyridine Complexes. J. Am. Chem. Soc. 2008, 130, 14329–14338.

A. Voutchkova, A. Coplin, N. Leadbeater, & R.H. Crabtree. Palladium-Catalyzed Decarboxylative Coupling of Aromatic Acids with Aryl Halides or Unactivated Arenes Using Microwave Heating. Chem. Comm. 2008, 47, 6312 - 6314.

D. Gnanamgari, E.L.O. Sauer, N.D. Schley, C. Butler, C.D. Incarvito, & R.H. Crabtree. Iridium and Ruthenium complexes with Chelating N-Heterocyclic carbenes: Efficient catalysts for transfer hydrogenation, β-alkylation of alcohols and N-alkylation of amines. Organometallics 2009, 28, 321–325.

J. Hull, E.L.O. Sauer, G.W. Brudvig, & R.H. Crabtree. Manganese Catalysts with Molecular Recognition Functionality for Selective Alkene Epoxidation, Inorg. Chem. 2009, 48, 488–495.

G. Li, E.M. Sproviero, R.C. Snoeberger III, N. Iguchi, J.D. Blakemore, R.H. Crabtree, G.W. Brudvig, & V.S. Batista. Deposition of an Oxomanganese Water Oxidation Catalyst on TiO2 Nanoparticles: Computational Modeling, Assembly and Characterization. Energy & Environmental Sci. 2009, in press.
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wolfzhong

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fegg7502(金币+10):thank you very much! 2010-03-21 14:04
Tom Ziegler 此人很早以前就看到他的文献，开始以为是Nobel奖的Ziegler，事实是两人，加拿大教授给我的印象很深刻。

Link：
http://alpha.ch.huji.ac.il/public_html/welcome.htm

The Lise Meitner Lectureship award for the year 2008 goes to Tom Ziegler from the University of Calgary (Canada).
Tom Ziegler is awarded for his numerous contributions to the improvement of Density Functional Theory (DFT) and its application to transition metal compounds, to their reactivity and spectroscopy, to catalysis and polymerization. .

详细材料请查看上面的link
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stractor

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小木虫(金币+0.5):给个红包，谢谢回帖交流
fegg7502(金币+5):多谢支持，希望您能把信息补全，增加金币奖励 2010-04-13 17:05
Prof. Dr. Jörg Neugebauer课题组
课题组名称：Computational Materials Design，Max-Planck-Institut für Eisenforschung GmbH
网址：http://cm.mpie.de
Neugebauer教授在半导体缺陷和表面方面做得较好。现在他课题组的研究比较广，设计材料的热力学性质，材料的微观缺陷与动力学过程，材料设计等。
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18楼2010-04-13 16:15:06
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fawnpku

木虫 (小有名气)
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
fegg7502(金币+10):多谢支持 2010-04-14 16:40
1.课题组以及课题组组长的名字职称以及所在国家
理论与计算化学课题组 吴云东 中国
2，课题组网址
http://www.scbb.szpku.edu.cn/lab ... p?GID=21&UID=81
3，研究领域
1. Mechanistic study of Transition-metal Catalysis: In collaboration with Yang Zhen, Lu Xi-Yan and Hou Xue-Long, our group has been involved in the study of reaction mechanisms of several late transition metal catalyzed reaction including the Pauson-Khand reaction (Eq. 1), Mannich reaction and [3+2] dipolar reaction, Michael-type conjugative addition (Eq 2), and hydrosilylation reactions (Eq. 3).



2. Development of a coarse-grained protein model：In couple with course-grained water model for the molecular dynamics study of protein folding and protein-protein interactions.



3. Protein-Protein Interactions for Drug Discovery: Details of the protein-protein interactions is critical for understanding many human pathogens. velop drug leads for drug developments to battle with these diseases. In the case of A peptide aggregation, we found that a strand-loop-strand structure is characteristic for the monomer of A in solution and its stability might be related to the easy formation of fibril.
4，代表作，发表论文数量以及总被引用次数
. Han, W.; Wu, Y.-D. "A Coarse-grained Protein Model Coupled with a Coarse-grained Water Model: Molecular Dynamics Study of Polyalanine-based Peptides" J. Chem. Theory Comput. 2007, 3, 2146-2161.

2. Wu, X.-H.; Quan, J. M.; Wu, Y.-D. "A Theoretical Study of the Catalytic Mechanism and Metal Ion Dependence of Peptide Deformylase" J. Phys. Chem. B. 2007, 111, 6236-6244.

3. Han, W.; Wu, Y.-D. "A Strand-Loop-Strand Structure is A Possible Intermediate in Fibril Elongation: Long Time Simulations of Amyloid- Peptide (10-35)" J. Am. Chem. Soc. 2005, 127, 15408–15416.

4. Tang, Z.; Jiang, F.; Cui, X.; Gong, L.-Z.; Mi, A.-Q.; Jiang, Y.-Z.; Wu, Y.-D. "Enantioselective Direct Aldol Reactions Catalyzed by L-Prolinamide Derivatives" Proc. Nat. Aca. Sci. USA, 2004, 101, 5755-5760.

5. Chung, L.-W.; Wu, Y.-D.; Trost, B. M.; Ball, Z. M. "A Theoretical Study on the Regio- and Stereo-selectivities of Hydrosilylation Catalyzed by Cationic Ruthenium Complexes" J. Am. Chem. Soc. 2003, 125, 11578-11582.

6. Zhao, Y.-L.; Wu, Y.-D. "A Theoretical Study on -Sheet Models: Is the Formation of Hydrogen Bond Network Cooperative ?" J. Am. Chem. Soc. 2002, 124, 1570-1571.
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
gaussian09

7. Wu, Y.-D., Zhao, Y.-L. "A Theoretical Study on the Origin of Cooperativity in the Formation of 310- and -Helices " J. Am. Chem. Soc. 2001, 123, 5313-5319.

8. Wu, Y.-D.; Wang, D.-P.; Chan, K. Y. K.; Yang, D. "Theoretical Study of Peptides Formed by Aminoxy Acids" J. Am. Chem. Soc. 1999, 121, 11189-11196.

9. Wu, Y.-D.; Wang, D.-P. "Theoretical Studies on the Side-Chain Control of 14-Helix and 10/12-Mixed Helix of -peptides." J. Am. Chem. Soc. 1999, 121, 9352-9362

10. Y.-D. Wu, D.-P. Wang, "Theoretical Studies of -Peptide Models" J. Am. Chem. Soc. 1998, 120, 13485-13493.
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19楼2010-04-14 16:26:34
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gavinliu7390

木虫 (著名写手)

叶落鹰飞
★ ★ ★ ★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
fegg7502(金币+5): 多谢，但是好像不是做理论的，，，若是做理论的加10个金币， 2010-04-16 04:35
马琰铭教授
http://nlshm-lab.jlu.edu.cn/YanmingMa/mym.htm
工作科研经历：
2001.9—2004.11
        吉林大学超硬材料国家重点实验室 副教授
2002.4—2004.6
        加拿大国家科学院Steacie分子科学研究所 博士后研究
2004.12— 至今
        吉林大学超硬材料国家重点实验室 教授
2005.9 —至今
        吉林大学超硬材料国家重点实验室 博士生导师
2006.7—2008.4
        瑞士苏黎世高等工学院 访问教授
2009.11—2009.12
        日本理化学研究所（RIKEN） JSPS访问教授
获得荣誉：

2001年
        获国际高压科学与技术协会授予的“高压科学杰出青年学者奖—Jamieson Award” 　此奖项两年颁发一次，每项仅授予一人。这是我国学者首次获得此奖项。
2006年
        教育部新世纪优秀人才支持计划
吉林省杰出青年科学研究计划
2008年
        长春市第七批优秀青年大学毕业生
2009年
        吉林大学十大杰出青年
吉林大学-中国宋庆龄基金会博宥基金优秀成果奖
第十届吉林省青年科技奖
长春市优秀归国人员
Daniel Tsui (Nobel Laureate) Fellowship
研究成果“发现金属钠在高压条件下可转化为透明绝缘体” 入选2009年中国基础研究十大新闻
被聘为 Physical Review Letters，Physical Review B，New Journal of Physics， Journal of Physical Chemistry，Materials Research Bulletin，Journal of Applied Physics，Computational Materials Science，Journal of Physics A，Journal of Physics D，Journal of Physics: Condensed matter，Solid State Communication等二十余种刊物的审稿人。
Yanming Ma*, Mikhail Eremets, Artem R. Oganov, Yu Xie, Ivan Trojan, Sergey Medvedev, Andriy O. Lyakhov, Mario Valle and Vitali Prakapenka,“Transparent dense sodium”,  Nature 458, 182 (2009).
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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