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wuli8

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[交流] 【其他】征集第一性原理计算方面牛人的主页【活动结束】已有44人参与

目前做第一性原理计算方面牛人很多。
为了方便交流他们很多人都有自己的主页,但是这些主页很分散不好找。所以我们在此征集这方面的主页以方便大家。这也是给这些老师做免费广告的机会(提高引用率的机会)。请大家积极参与!

回帖格式:
【老师姓名】(必填):
【主页地址】:(必填)
【目前单位】(选填)
【发表文章】(选填)

奖励:
1个有效且不重复的回帖奖励10个金币。

[ Last edited by wuli8 on 2010-6-15 at 13:14 ]



[ Last edited by zzy870720z on 2011-3-30 at 08:53 ]
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★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
小木虫(金币+0.5):给个红包,谢谢回帖交流
ellsaking(金币+5):谢谢~~ 2010-12-22 21:24:32
zzy870720z(金币+5):呵呵,补上奖励 2010-12-22 22:50:55
【老师姓名】:陈冠华
【主页地址】:http://yangtze.hku.hk/new
【目前单位】:香港大学化学系
【发表文章】: http://yangtze.hku.hk/new/publication.php
113.        "Time-dependent density functional theory for quantum transport", X. Zheng, G. H. Chen, Y. Mo, S. K. Koo, H. Tian, C. Y. Yam, and Y. J. Yan, J. Chem. Phys. 133, 114101 (2010).

112.        "Computer simulation of Feynman’s ratchet and pawl system", J.Z. Zheng, X. Zheng, C.Y. Yam, G.H. Chen, Phys. Rev. E 81, 061104 (2010).

111.        "Identification of influenza A nucleoprotein as an antiviral target", R.Y. Kao, D. Yang, L.S. Lau, W.H. W. Tsui, L.H. Hu, J. Dai, M.P. Chan, C. M. Chan, P. Wang, B.J. Zheng, J. Sun, J.D. Huang, J. Madar, G.H. Chen, H.L. Chen, Y. Guan and K.Y. Yuen, Nature Biotechnology 28, 600–605 (2010).

110.        "Transient electronic dynamics of noninteracting open systems beyond linear response", Y. Mo, X. Zheng, G.H. Chen, Y.J. Yan, J. Phys-Condensed Matter 21, 355301 (2009).

109.        "Dynamic admittance of carbon nanotube-based molecular electronic devices and their equivalent electric circuit", C.Y. Yam, Y. Mo, F. Wang, X.B. Li, G.H. Chen, X. Zheng, Y. Matsuda, J. Tahir-Kheli, W.A. Goddard III, Nanotech. 19, 495203 (2008).

108.        "Real-Time Propagation of the Reduced One-Electron Density Matrix in Atom-Centered Orbitals: Application to Electron Injection Dynamics in Dye-Sensitized TiO2 Clusters", Z.Y. Guo, W.Z. Liang, Y. Zhao, G.H. Chen, J. Phys. Chem. C 112, 16655-16662 (2008).

107.        "Trans-phonon effects in ultra-fast nanodevices", Z.P. Xu, Q.S. Zheng, Q. Jiang, C.C. Ma, Y. Zhao, G.H. Chen, H. Gao, G.X. Ren, Nanotech. 19, 255705 (2008).

106.        "The roles of apex dipoles and field penetration in the physics of charged, field emitting, single-walled carbon nanotubes", J. Peng, Z.B. Li, C.S. He, Guihua. Chen, W.L. Wang, S.Z. Deng, N.S. Xu, X. Zheng, Guanhua Chen, C.J. Edgcombe, R.G. Forbes, J. App. Phys. 104, 014310 (2008).

105.        "Ultra-fast oscillation of cobalt clusters encapsulated inside carbon nanotubes", X.H. Wang, H. Xin, J.N. Leonard, G.H. Chen, Q. Jiang, Nanotech. 18, 445703 (2007).

104.        "Are adenine strands helical H-aggregates?", L.H. Hu, Y. Zhao, F. Wang, G.H. Chen, C.S. Ma, W.M. Kwok, D.L. Phillips, J. Phys. Chem. B 111, 11812-11816 (2007).

103.        "Linear scaling time-dependent density-functional tight-binding method for absorption spectra of large systems", F. Wang, C.Y. Yam, G.H. Chen, X.J. Wang, K.N. Fan, T.A. Niehaus, T. Frauenheim, Phys. Rev. B 76, 045114 (2007).

102.        "Elementary building blocks of graphene-nanoribbon-based electronic devices", Z.P. Xu, Q.S. Zheng and G.H. Chen, Appl. Phys. Lett. 90, 223115 (2007).

101.        "Improving the accuracy of density-function theory calculation: The genetic algorithm and neural network approach", H. Li, L.L. Shi, M. Zhang, Z. Su, X.J. Wang, L.H. Hu and G.H. Chen, J. Chem. Phys. 126, 144101 (2007).

100.        "Thermally driven Large-amplitude fluctuations in carbon-nanotube-based devises: Molecular dynamics simulations", Z. Xu, Q.S. Zheng and G.H. Chen, Phys. Rev. B 75 195445 (2007).

99.        "Time-dependent density-functional theory for open systems", X. Zheng, F. Wang, C.Y. Yam, Y. Mo and G.H. Chen, Phys. Rev. B 75 195127 (2007).

98.        "Density matrix based time-dependent density functional theory and the solution of its linear response in real time domain", F. Wang, C.Y. Yam and G.H. Chen, J. Chem. Phys. 126, 134104 (2007).

97.        "Maxwells demon ad Smoluchowskis trap door", J. Zheng, X. Zheng, Y. Zhao, Y. Xie, C.Y. Yam, G.H. Chen, Q. Jiang and A.T. Chwang, Phys. Rev. E 75, 041109 (2007).

96.        "Structure-activity relationships of flavonoids for vascular relaxation in porcine coronary artery", Y.C. Xu, S.W.S. Leung, D.K.Y. Yeung, L.H. Hu, G.H. Chen, C.M. Che and R.Y.K. Man, Phytochemistry 68, 1179 (2007).

95.        "Atomic Decoration for Improving the Efficiency of Field Emission of Carbon Nanotubes", G. Chen, Z. Li, J. Peng, C. He, W. Wang, S. Deng, N. Xu, C. Wang, S. Wang, X. Zheng, G.H. Chen, and T. Yu, J. Phys. Chem. C 111, 4939 (2007).

94.        "The Oscillatory Characteristics of a 2C60/CNT Oscillator System", X. Wang, H. Xin, J. N. Leonard, G.H. Chen, A. T. Chwang, Q. Jiang, J. Nanoscience and Nanotechnology 7, 1512 (2007).
44楼2010-12-22 21:06:58
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ifmc1234

木虫 (著名写手)

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
小木虫(金币+0.5):给个红包,谢谢回帖交流
ellsaking(金币+2):谢谢回帖~ 2010-12-22 21:24:45
zzy870720z(金币+3):这个不太熟,看着好偏化学,也看不到发的文章,呵呵,这个少给一些吧 2010-12-22 23:02:40
zzy870720z(金币+5):补上奖励吧,辛苦了 2010-12-23 16:27:29
【老师姓名】:严以京
【主页地址】:http://ihome.ust.hk/~yyan/home.html
【目前单位】:香港科技大学化学系
【发表文章】:
45楼2010-12-22 21:10:51
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ifmc1234

木虫 (著名写手)

★ ★ ★ ★ ★ ★
小木虫(金币+0.5):给个红包,谢谢回帖交流
ellsaking(金币+2):谢谢回帖~ 2010-12-22 21:24:55
zzy870720z(金币+3):这个Publication list打不开,呵呵,是我网络的问题吗? 2010-12-22 23:05:44
【老师姓名】(必填):罗毅
【主页地址】:(必填)http://www.theochem.kth.se/people/luo/
【目前单位】(选填)中国科技大学, KTH(http://www.kth.se/)
【发表文章】(选填)
46楼2010-12-22 21:15:25
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ifmc1234

木虫 (著名写手)

★ ★ ★ ★ ★ ★ ★ ★ ★ ★
ellsaking(金币+5):谢谢回帖~ 2010-12-22 21:25:07
zzy870720z(金币+5):补充奖励 2010-12-22 22:59:21
【老师姓名】(必填):Mark Ratner
【主页地址】:(必填)http://chemgroups.northwestern.edu/ratner
【目前单位】(选填)northwestern(USA)
【发表文章】(选填)2010
2010
The Chameleonic Nature of Electron Transport through pi-Stacked Systems, Solomon, GC; Herrmann, C; Vura-Weis, J; Wasielewski, MR; Ratner, MA, Journal of the American Chemical Society 2010 132 (23), 7887-+


Crossover from Single-Step Tunneling to Multistep Hopping for Molecular Triplet Energy Transfer, Vura-Weis, J; Abdelwahed, SH; Shukla, R; Rathore, R; Ratner, MA; Wasielewski, MR, Science 328 (5985), 1547-1550.


Electroluminescence spectra in weakly coupled single-molecule junctions, Seldenthuis, JS; van der Zant, HSJ; Ratner, MA; Thijssen, JM, Physical Review B 81 (20), 205430.


Organic Radicals As Spin Filters, Herrmann, C.; Solomon, G. C.; Ratner, M. A., Journal of the American Chemical Society 2010, 132, (11), 3682-+.


Exploring local currents in molecular junctions, Solomon, G. C.; Herrmann, C.; Hansen, T.; Mujica, V.; Ratner, M. A., Nature Chemistry 2010, 2, (3), 223-228.


Nanoparticle, Size, Shape, and Interfacial Effects on Leakage Current Density, Permittivity, and Breakdown Strength of Metal Oxide-Polyolefin Nanocomposites: Experiment and Theory, Guo, N.; DiBenedetto, S. A.; Tewari, P.; Lanagan, M. T.; Ratner, M. A.; Marks, T. J., Chemistry of Materials 2010, 22, (4), 1567-1578.


Geometry and Electronic Coupling in Perylenediimide Stacks: Mapping Structure-Charge Transport Relationships, Vura-Weis, J.; Ratner, M. A.; Wasielewski, M. R., Journal of the American Chemical Society 2010, 132, (6), 1738-+.


Efficiency Enhancement in Organic Photovoltaic Cells: Consequences of Optimizing Series Resistance, Servaites, J. D.; Yeganeh, S.; Marks, T. J.; Ratner, M. A., Advanced Functional Materials 2010, 20, (1), 97-104.


Variable Temperature Mobility Analysis of n-Channel, p-Channel, and Ambipolar Organic Field-Effect Transistors, Letizia, J. A.; Rivnay, J.; Facchetti, A.; Ratner, M. A.; Marks, T. J., Advanced Functional Materials 2010, 20, (1), 50-58.


Molecular modulation of Schottky barrier height in metal-molecule-silicon diodes: Capacitance and simulation results, Scott, A.; Risko, C.; Valley, N.; Ratner, M. A.; Janes, D. B., Journal of Applied Physics 2010, 107, (2).


Phenacyl-Thiophene and Quinone Semiconductors Designed for Solution Processability and Air-Stability in High Mobility n-Channel Field-Effect Transistors, Letizia, J. A.; Cronin, S.; Ortiz, R. P.; Facchetti, A.; Ratner, M. A.; Marks, T. J., Chemistry-a European Journal 2010, 16, (6), 1911-1928.


Electron tunneling through sensitizer wires bound to proteins, Hartings, M. R.; Kurnikov, I. V.; Dunn, A. R.; Winkler, J. R.; Gray, H. B.; Ratner, M. A., Coordination Chemistry Reviews 2010, 254, (3-4), 248-253.


Contact Electrification between Identical Materials, Apodaca, M. M.; Wesson, P. J.; Bishop, K. J. M.; Ratner, M. A.; Grzybowski, B. A., Angewandte Chemie-International Edition 2010, 49, (5), 946-949.


Ghost transmission: How large basis sets can make electron transport calculations worse, Herrmann, C.; Solomon, G. C.; Subotnik, J. E.; Mujica, V.; Ratner, M. A., Journal of Chemical Physics 2010, 132, (2).


Control by decoherence: weak field control of an excited state objective, Katz, G.; Ratner, M. A.; Kosloff, R., New Journal of Physics 2010, 12.


Toward Designed Singlet Fission: Electronic States and Photophysics of 1,3-Diphenylisobenzofuran, Schwerin, A. F.; Johnson, J. C.; Smith, M. B.; Sreearunothai, P.; Popovic, D.; Cerny, J.; Havlas, Z.; Paci, I.; Akdag, A.; MacLeod, M. K.; Chen, X. D.; David, D. E.; Ratner, M. A.; Miller, J. R.; Nozik, A. J.; Michl, J., Journal of Physical Chemistry A 2010, 114, (3), 1457-1473.


Assembly of Nanorods into Designer Superstructures: The Role of Templating, Capillary Forces, Adhesion, and Polymer Hydration, Ciszek, J. W.; Huang, L.; Tsonchev, S.; Wang, Y. H.; Shull, K. R.; Ratner, M. A.; Schatz, G. C.; Mirkin, C. A., Acs Nano 2010, 4, (1), 259-266.


Photoinduced electron transfer from rail to rung within a self-assembled oligomeric porphyrin ladder, She, C. X.; Lee, S. J.; McGarrah, J. E.; Vura-Weis, J.; Wasielewski, M. R.; Chen, H. N.; Schatz, G. C.; Ratner, M. A.; Hupp, J. T., Chemical Communications 2010, 46, (4), 547-549.


Langmuir monolayers with internal dipoles: Understanding phase behavior using Monte Carlo simulations, George, C. B.; Ratner, M. A.; Szleifer, I., Journal of Chemical Physics 2010, 132, (1).


Time-Resolved EPR Spectra of Spin-Correlated Radical Pairs: Spectral and Kinetic Modulation Resulting from Electron-Nuclear Hyperfine Interactions, Mi, Q. X.; Ratner, M. A.; Wasielewski, M. R., Journal of Physical Chemistry A 2010, 114, (1), 162-171.
47楼2010-12-22 21:17:47
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ifmc1234

木虫 (著名写手)

★ ★ ★ ★ ★ ★ ★ ★ ★ ★
ellsaking(金币+2):这位同学相当给力啊~ 2010-12-22 21:25:20
zzy870720z(金币+8):谢谢分享,补充奖励 2010-12-22 22:57:18
【老师姓名】(必填):Supriyo Datta
【主页地址】:(必填)http://cobweb.ecn.purdue.edu/~datta/
【目前单位】(选填)Purdue University
【发表文章】(选填)
48楼2010-12-22 21:21:25
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ifmc1234

木虫 (著名写手)

to: ellsaking

zzy870720z:那是以前的活动贴,这个活动帖子是3-8个,呵呵,谢谢参与 2010-12-22 22:19:10
zzy870720z:呵呵,不好意思,两个活动搞混了,给你增加BB去 2010-12-22 22:34:58
不是每个有效的链接10个金币吗?
49楼2010-12-22 21:26:57
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ifmc1234

木虫 (著名写手)


小木虫(金币+0.5):给个红包,谢谢回帖交流
引用回帖:
Originally posted by ifmc1234 at 2010-12-22 21:15:25:
【老师

打不开吗?这么奇怪?换个时间试试。没理由啊
50楼2010-12-23 10:58:33
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ifmc1234

木虫 (著名写手)


小木虫(金币+0.5):给个红包,谢谢回帖交流
zzy870720z:呵呵,有些不懂,谅解 2010-12-23 16:26:47
引用回帖:
zzy870720z(金币+3):这个不太熟,看着好偏化学,也看不到发的文章,呵呵,这个少给一些吧 2010-12-22 23:02:40
Originally posted by ifmc1234 at 2010-12-22 21:10:51:
【老师

这个是有点偏物理了。纯理论,物理理论功底相当深的牛人了。
量子耗散动力学在化学中的应用。。。。
51楼2010-12-23 11:02:07
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ifmc1234

木虫 (著名写手)

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
小木虫(金币+0.5):给个红包,谢谢回帖交流
zzy870720z(金币+10):谢谢分享,这些感觉都有解偏量化,最好是偏物力方面给的,咱们还有量化版,呵呵 2010-12-23 18:31:51
引用回帖:
小木虫(金币+0.5):给个红包,谢谢回帖交流
zzy870720z:呵呵,有些不懂,谅解 2010-12-23 16:26:47

Originally posted by ifmc1234 at 2010-12-23 11:02:07:

这个是有点偏物理了。纯理论,物理理论功底相当深的牛人了。
量子耗散动力学在化学中的应用。。。。

他是牛人应该是不用怀疑的,哈哈
Research Interests
  Theoretical chemical physics and quantum statistical dynamics, developing theories, models, and computational methods for a wide range of systems: Quantum dissipation and many-particle dynamics; Long-range charge transfer and quantum transport in complex molecular systems; Quantum optics and optical spectroscopy; Energy transfer in light harvesting systems; Optimal control of molecular dynamics by light; Chemical reaction dynamics in solutions; Quantum information and quantum measurement.

Education
Ph.D. (2/89):            Chemistry, University of Rochester, Rochester, NY.
    Advisor:               Professor Shaul Mukamel.
    Thesis:                  "Molecular Nonlinear Optical Line Shapes and Solvation Dynamics"
B.S.  (1/82):             Chemistry, Fudan University, Shanghai, China

再补充一个大牛。严以京教授的博士老师:Shaul Mukamel。
【老师姓名】(必填):Shaul Mukamel
【主页地址】(必填)http://mukamel.ps.uci.edu/
【目前单位】(选填)  University of California
【发表文章】(选填)很多,见http://mukamel.ps.uci.edu/publications.html

Books

Principles of Nonlinear Optics and Spectroscopy. New York: Oxford University Press (1995).
Ultrafast Phenomena XII. Berlin: Springer (2000).
Stochasticity and Intramolecular Redistribution of Energy. Dordrecht: D. Reidel (1987).

Optical spectroscopy modeling package "SPECTRON".


Sample Text
52楼2010-12-23 18:21:28
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ifmc1234

木虫 (著名写手)

★ ★ ★ ★ ★ ★
小木虫(金币+0.5):给个红包,谢谢回帖交流
zzy870720z(金币+5):主页打不开,谢谢分享 2010-12-23 18:30:27
【老师姓名】(必填)William A. Goddard, III
【主页地址】(必填)http://www.wag.caltech.edu/home/wag/index.htm
【目前单位】(选填)California Institute of Technology
【发表文章】(选填)发挂网上894篇了
http://www.wag.caltech.edu/publications/papers/

Charles and Mary Ferkel Professor of Chemistry, Materials Science, and Applied Physics
Director of Materials and Process Simulation Center (MSC)
世界化学排名好像二十几(包括实验)
53楼2010-12-23 18:27:02
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