The Department of Applied Chemistry

People

:::

Name	Henryk Witek
Current Phone No.	(03)571-2121 ext. 56583
Current Address	1001 Ta Hsueh Road, Hsinchu, Taiwan 300, ROC
E-mail

Teacher

Area of Research	Physical Chemistry
Classification	Professor
Title	Associate Professor
Research Specialization	Quantum and Computational Chemistry, Applied Linear Algebra, Perturbation Theory
Research Field	Scientific activity in my group focuses on development of quantum theoretical methods that can be used for predicting chemical and physical properties of molecular systems. The developed techniques are applied for calculations on very interesting and challenging problems in modern chemistry. The size of our testing systems varies from a few atoms (e.g. accurate calculations of potential energy surfaces) to thousands of atoms (e.g. modeling of peptide self-assembly processes). Some of current research projects are listed below. 1. Accurate parameterization for the self-consistent-charge density-functional tight-binding (SCC-DFTB) method. 2. Geometry optimization of large carbon clusters (fullerenes, torusenes) using genetic algorithm. 3. Theoretical modeling of the self-assembly process of peptide nanotubes and ribbons. 4. Development of multireference perturbation theory. 5. Development of relativistic 4-components methods of quantum chemistry.
Laboratory	Henryk Witek Lab /

Writing

1. Journal Papers
   1. H.A. Witek, K. Morokuma, and A. Stradomska, "Modeling vibrational spectra using the self-consistent-charge density-functional tight-binding method. I. Raman spectra." , J. Chem. Phys. 2004, 121, 5171. , 2004
   2. H.A. Witek, S. Irle, and K. Morokuma, "Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method.", J. Chem. Phys. 2004, 121, 5163. , 2004
   3. H.A. Witek, H. Nakano, and K. Hirao, "Multireference perturbation theory with optimized partitioning. I. Theoretical and numerical aspects.", J. Chem. Phys. 2003, 118, 8197. , 2003
   4. H.A. Witek, Y.-K. Choe, J.P. Finley, and K. Hirao, "Intruder state avoidance Møller-Plesset perturbation theory.", J. Comput. Chem. 2002 ,23, 957. , 2002
   5. H.A. Witek, T. Nakajima, and K. Hirao, "Relativistic and correlated all-electron calculations on the ground and excited states of AgH and AuH.", J. Chem. Phys. 2000,113, 8015. , 2000

Academic Degrees(Click)

Academic Degrees

School	Nation	Department	Degree	Date
University of Tokyo	Japan	Quantum Chemistry	Ph.D.	~ 2002
Jagiellonian University	Poland	Quantum Chemistry	M.S.	~ 1996

Work Experience (Click)

Work Experience

Institution	Unit	Department	Position	Date
				2008 ~
National Chiao Tung University	Assistant Professor	Department of Applied Chemistry	Assistant Professor	2005 ~ 2008
Emory University, Atlanta, USA	Postdoctoral Fellow	Emory University, Atlanta, USA	Postdoctoral Fellow	2003 ~ 2005

Copyright(c)2006 The Department of Applied Chemistry, NCTU.
TEL:886-3-5712121 ext 56501　FAX:886-3-5723764
Address:Science Building 2, 1001 Ta Hsueh Road, Hsinchu, Taiwan 300, ROC
E-Mail：anlyysf@mail.nctu.edu.tw
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