Project:

Curriculum Vitae

Name: Mingliang Wang

DOB: 01/12/1970

Citizenship: Chinese

Address:

90-59 52ND AVE
Elmhurst NY 11373

Office Phone: 212-998-8434, Home: 718-595-0320

E-mail: wangml@dynamics.chem.nyu.edu

Education :

Sep. 1999 - present. Ph.d Candidate in Chemistry of Department of New York
University.

Sep. 1996 - Aug. 1999. Ph.d Degree in Physical Chemistry. in State Key Lab of
Molecular Reaction Dynamics, Dalian Institute of Chemical Physics Chinese
Academy of Science.

Dissertation Title: `` The experimental and theoretical study on a few important
chemical reactions''

Sep. 1993 - July 1996. M.S Degree in Physical Chemistry. in State Key Lab
Theoret & Computat Chem, Institute of Theoretical Chemistry, Jilin University.

Dissertation Title: `` Ab initio Calculation of cluster and study of Energy transfer
of excited normal modes in H2X (X=O,S)''

Aug. 1989 - July. 1993. B.S Degree. in Shandong Normal University.

Working Experience:

06/2001-Present. Research Assistant in Chemistry Department of New York
University. Working in Prof.Zhang's group to develop quantum reaction dynamics
program and mixed quantum/classical approach to predict the accurate rate
constants of important chemical reaction in combustion chemistry and atmospheric
chemistry, in particular some related to ozone destruction. Recently, my projects
extend to large system such peptide and protein to study the energy transfer among
them.

08/1999-05/2001, Teaching Assistant in General Chemistry Lab.

08/1996-07/1999. Research Assistant in State Key Lab of Molecular Reaction
Dynamics, Dalian Institute of Chemical Physics Chinese Academy of Science.
Working on both molecular beam experiment and quasi-classical trajectory
simulation to study the stereo dynamics of a few chemical reactions.

09/1993-06/1996. Research Assistant in State Key Lab Theoret & Computat
Chem, Institute of Theoretical Chemistry, Jilin University. Working on electronic
structure computation and some quasi-classical trajectory simulation.

03/1993-06/1993. As an intern, in The Third Middle School of Jinan.

Publication

1. Wang ML, Zhang JZH ``Generalized semi-rigid vibrating rotor target model for
atom-poly reaction: Inclusion of umbrella mode for H + CH4 Reaction'' J CHEM PHYS 117
(7): 3081-3087 AUG 15 2002

2. Wang ML, Zhang JZH ``Stereo-dynamics and rovibrational effect for H + CH4 reaction'' J
CHEM PHYS 116 (15): 6497-6504 APR 15 2002

3. Wang ML, Li YM, Zhang JZH ``Application of semi-rigid vibrating rotor target model to
the reaction of O(3P)+CH4 ->CH3+OH'' J PHYS CHEM A 105 (12): 2530-2534 MAR 29
2001

4. Wang ML, Li YM, Zhang JZH, et al. ``Application of semi-rigid vibrating rotor target
model to reaction of H + CH4->CH3+H2 '' J CHEM PHYS 113 (5): 1802-1806 AUG 1 2000

5. Wang ML, Han KL, He GZ ``Product rotational polarization in photo-initiated
bimolecular reactions A+BC: Dependence on the character of the potential energy surface for
different mass combinations'' J PHYS CHEM A 102 (50): 10204-10210 DEC 10 1998

6. Wang ML, Han KL, Cong SL, et al. ``Rotational alignment from the Sr(3P)+CH2ClI
chemiluminescent reaction'' CHEM PHYS 238 (3): 481-485 DEC 1 1998

7. Wang ML, Han KL, He GZ ``Product rotational polarization in the photo-initiated
bimolecular reaction A + BC ->AB + C on attractive, mixed and repulsive surfaces'' J
CHEM PHYS 109 (13): 5446-5454 OCT 1 1998

8. Wang ML, Han KL, Zhan JP, et al. ``Rotational alignment from the reactions
Sr(3P)+CCl4 and CHCl3'' CHEM PHYS 236 (1-3): 387-392 SEP 15 1998

9. Wang ML, Han KL, He GZ, et al. ``Transition-state spectroscopy of Cl +
Na2->[NaNaCl]++*-> NaCl + Na*. Theoretical model'' CHEM PHYS LETT 284 (3-4):
200-204 FEB 27 1998

10. Wang ML, Han KL, Zhan JP, et al. ``Reaction dynamics of the Sr(3P)+ RI -> SrI + R (R
= CH3,CH2CH3) systems: rotational alignment, electronic state branching ratio and
vibrational state population of products'' CHEM PHYS LETT 278 (4-6): 307-312 OCT 31
1997

11. Wang ML, Han KL, He GZ, et al. ``Theoretical studies of the relative cross sections and
transition state spectroscopy of Cl + NaCl->[NaNaCl]++*->NaCl+Na* '' BER BUNSEN
PHYS CHEM 101 (10): 1527-1530 OCT 1997

12. Li YM, Wang ML, Zhang JZH, et al. ``Semirigid vibrating rotor target calculation for
reaction H + HOD-> H2+OD, HD+OH'' J CHEM PHYS 114 (16): 7013-7017 APR 22 2001

13. Chen MD, Wang ML, Han KL, et al. ``Theoretical studies of scattering-angle resolved
product rotational alignment for the reaction of Cl with vibrationally excited methane''
CHEM PHYS LETT 301 (3-4): 303-308 FEB 26 1999

14. Li SM, Wang ML, Cong Y, et al. ``Energy transfer of excited normal modes in H2X
(X=O,S)'' CHEM J CHINESE U 19 (6): 950-954 JUN 1998

15. Ma WY, Han KL, Wang ML, et al. ``Time-dependent quantum wave packet study of H +
HCN -> H2 + CN reaction'' J CHEM PHYS 117 (1): 172-176 JUL 1 2002

16. Zhang L, Chen MD, Wang ML, et al. ``Product rotational polarization: Stereodynamics
of the reaction Cl(3P)+CD4 (v=0,j=0)->DCl(V=0,j=1)+CD3 '' J CHEM PHYS 112 (8):
3710-3716 FEB 22 2000

17. Zhan JP, Yang HP, Han KL, Wang ML, et al. ``Rotational alignment of products from
NOCl+Sr chemiluminescent reaction'' J CHEM PHYS 109 (5): 1819-1823 AUG 1 1998

18. Wang ML and Zhang JZH ``Mixed quantum/classical approach to energy transfer
between Na+ and peptide.'' J. Chem. Phys. in press.

19. Wang ML and Zhang JZH ``Semi-classical method to O(3P) +CH4->CH3+OH
submitted to J. Chem. Phys.

20. Wang ML and Zhang JZH ``Mixed quantum/classical approach to energy transfer
between H2 O and peptide''. In preparation for J. Am. Chem. Soc.

Research Interest:

1. QM/MM and DFT calculation about drug design.

QM/MM method is very efficient and accurate in electronic structure calculation. So far, only
the force field is used in drug design. In future, with the development of computation,
QM/MM method is the best tool to design drug. It is possible do some drug design research
related to HIV and other diseases. DFT method is very efficient for large system, it is ideal to
combine DFT and force field.

2. Quantum Reaction Dynamics:

Time-dependent wave packet approach is a general and powerful computational approach to
study chemical reaction dynamics problems. Quantum wave packet methods as practical
computational tools could be used to accurately predict various dynamical properties such
reaction rate constants, cross sections, reaction probability in gas-phase. The
Time-dependent wave-packet approach will be used to study some important chemical
reactions in combustion chemistry and atmosphere chemistry, which could explain the
experimental results and predict some phenomena. This has been successfully applied to
O(3P)+CH4 .

3. Chemical Reaction on Solid Surface.

Heterogeneous catalysis of chemical reaction on solid surface is of great importance.
Time-dependent wave packet method could be used to simulate how the molecule is adsorbed
and dissociated on surface. A through understanding of dynamics on solid surface is essential
in controlling and designing catalytic reaction in future. This has been successfully
implemented in CH4,H2 dissociation on Ni and Cu surface. In future, we continue to develop
some model to simulate reactions on solid surface.

4. Photo-dissociation of Molecules

Time-dependent wave packet method could be used to study the dissociation of molecule
under radiation of sunlight or laser. This process is very important in atmospheric chemistry,
such as dissociation of ozone.

5. Mixed Quantum/Classical approach.

For larger system, Mixed Quantum/Classical approach is an ideal tool, some degrees of
freedom is treated quantum mechanically and others classical mechanically. Mixed
Quantum/Classical approach could also be used in all above four areas.

6. Inelastic collision process.

It is possible to study energy transfer of small or large system, which is very important in
biological system and atmospheric chemistry.