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Curriculum Vitae

Professional Interests & Experience

CONTACT INFO

EDUCATION

APPOINTMENTS

GRANTS AND AWARDS

HONORS AND AWARDS

TEACHING EXPERIENCES

PUBLICATIONS

Paul Rulis, Hongzhi Yao, Lizhi Ouyang, and W.Y. Ching, "Electronic Structure, Bonding, Charge Distribution and X-ray Absorption Spectra of the (001) Surfaces of Fluorapatite and Hydroxyapatite", In press, Phys. Rev. B.

Anil Misra, Lizhi Ouyang, Jun Chen, and W.Y. Ching, "ab initio Calculations of Strain Fields and Failure Patterns in Silicon Nitride Intergranular Glassy Film", In press, Phil. Mag.

Hongzhi Yao, Lizhi Ouyang, Wai-Yim Ching, "ab initio Calculation of elastic Constants of Ceramic Crystals", In press, J. Am. Ceram. Soc.

U. Hemamala, F. El-Ghussein, D. Muthu, A. Andersen, S. Carlson S, L. Ouyang, M. Kruger, "", Soli. Stat. Comm. 141 (12), 680 (2007)

Jun Chen, Paul Rulis, Lizhi Ouyang, S.Satpathy and W.Y.Ching, "Vacancy enhanced ferromagnetism in Fe-doped rutile TiO2", Phys.Rev.B74, 235207 (2006)

S. Yang, J.M. Phillips, L. Ouyang, "Density functional calculation of the geometric and electronic structure of a (1x1) and a (1x3) supported gold system: Au/TiO3/Mo(112)" Phys. Rev. B74 (24) 245424 (2006)

J.B.MacNaughton, A.Mowes, J.S.Lee, S.D.Wetting, H-B.Kraatz, L.Ouyang, W.Y.Ching and E.Z.Kurmaev, "Dependence of the DNA Electronic structure on environmental and structural variations", J.Phys.Chem. 110(32), 15742 (2006)

W. Y. Ching, Jun Chen, Paul Rulis, Lizhi Ouyang, and Anil Misra, "Ab initio Modeling of Clean and Y-doped Grain Boundaries in Alumina and Intergranular Glassy Films (IGF) in β-Si3N4", J. Materials Science, 41(16), 5061 (2006)

S. Yang, Lizhi Ouyang, J.M. Phillips and W.Y. Ching, "First-principles Density functional theory calculation of Methane adsorption on graphite (0001) surface". Phys. Rev. B73, 165407 (2006)

W.Y. Ching, Yong-Nian Xu, Paul Rulis, and Lizhi Ouyang, "The Electronic Structure and Spectroscopic Properties of 3C, 2H, 4H, 6H, 15R and 21R Polymorphs of SiC", Materials Science and Engineering A, 422 C1-2, 147-156 (2006)

J. Chen, P. Rulis, Lizhi Ouyang, A. Misra, and W.Y. Ching, "Complex nonlinear deformation of a nanometer intergranular glassy films in silicon nitride ceramics", Phys. Rev. Lett., 95, 256103 (2005)

W.Y. Ching, Lizhi Ouyang, Paul Rulis, and Isao Tanaka, "Prediction of the x-ray absorption near edge structure of the new high-density phase of SiO2", Phys. Stat. Sol. (b): Rapid Research Letters, 242 (11), R94 (2005)

Jun Chen, Lizhi Ouyang, and W.Y. Ching, "Molecular dynamic simulation of Y doped ∑37 grain boundary in Alumina", Acta Materialia, 53, 4111 (2005)

Paul Rulis, Jun Chen, Lizhi Ouyang, W.Y. Ching, Xiaotao Su and Stephen H. Garofalini "Electronic structure and bonding of intergranular glassy films (IGF) in polycrystalline Si3N4: Ab-initio studies and classical MD simulations", Phys. Rev. B71, 235317 (2005)

Lizhi Ouyang, W.Y. Ching, "Predicting a new high density SiO2 phase with high dielectric constant", Phys. Stat. Sol. (b) 242, R66 (2005) (Rap. Res. Lett.)

Lizhi Ouyang, Paul Rulis, Wai-Yim Ching; Miroslav Slouf, Giorgio Nardin, Lucio Randaccio "Electric Structure and Bondings in Hydroxocobalamin", Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy,  61,  1647, (2005) (invited)

Jun Chen, Yong-Nian Xu, Paul Rulis, Lizhi Ouyang, W.Y. Ching "Ab-initio tensor experiments on Y-doped ∑=3 grain boundary in α-Al2O3 ", Acta Materialia, 53, 403, 2004.

Paul Rulis, Lizhi Ouyang, W.Y. Ching "Electronic Structure and Bonding in in Calcium Apatite Crystals: Hydroxyapatite, Fluroapatite, Chlorapatite and Bromapatite", Phys. Rev. B 70, 155104 (2004).

S. Leitch, A. Moewes, Lizhi Ouyang, W. Y. Ching, and T. Sekine, "Properties of non-equivalent sites and band gap of spinel-phase silicon nitride." J. Phys.: Condens. Matter 16 6469 (2004)

W.Y. Ching, Lizhi Ouyang, Hongzhi Yao, Y.-N. Xu. "Electronic structure and bonding in the Y-Si-O-N quaternary crystals" Phys. Rev. B 70, 045103 (2004)

Lizhi Ouyang, W.Y. Ching "Electronic Structure and Dielectric Properties of Zr Silicate" J. Appl.Phys. 95, 7918 (2004)

Lizhi Ouyang, Paul, Rulis, W.Y. Ching, Giorgio Nardin and Lucio Randaccio, "Electronic Structure and Bonding in Adenosylcobalamin" Inorganic chemistry 43, 1235, (2004)

Lizhi Ouyang, Hongzhi Yao, Scott Richey, Yong-Nian Xu and W.Y. Ching, "On the Crystal Structure and Properties of YSiO2N" Phys. Rev. B69, 094112 (2004)

Lizhi Ouyang, D.M. Zhu, "Simulation of the Effect of Interstitials to Shear Modulus and Local Vibration Modes in Crystals" (AIP Conf. Proc. "SLOW DYNAMICS IN COMPLEX SYSTEMS", 2003)

W.Y. Ching, Yong-Nian Xu and Lizhi Ouyang. "Eelctronic structure and bonding in crystalline Y10[SiO4]6N2", J. Amer. Ceramic Soc. August 2003

W.Y. Ching, Lizhi Ouyang, and Yong-Nian Xu "Electronic and optical properties of Y2SiO5 and Y2Si2O7 with comparisons to a-SiO2 and Y2O3", Phys. Rev. B 67, 245108, 2003

W.Y. Ching, Y.-N. Xu, Lizhi Ouyang, W. Wong-Ng "Comparative study of the electronic structure of ternary superconductors MoRuP and ZrRuP in the orthorhombic and hexagonal phases", J. Appl. Phys. 93 (10): 8209,2003

E.Z. Kurmaev, A. Moewes, M. Bach, M. Neumann, Lizhi Ouyang, Lucio Randaccio, Paul Rulis and W.Y. Ching "The electronic structure and chemical bonding of Vitamin B12", Euro. Phys. Lett. 62 (4) 582, 2003.

Lizhi Ouyang, L. Randaccio, P. Rulis, E. Kurmaev, A. Moewes, and W. Y. Ching "Electronic structure and Bonding in Vitamin B12 Cynocobalamin", J. Mol. Struct. (TheoChem) 622, 221 (2003)

W.Y. Ching, Y.N Xu, and Lizhi Ouyang "Electronic and Dielectric Properties of Insulating Zr3N4" Phys. Rev. B 66, 235106 (2002)

Lizhi Ouyang, W. Y. Ching "Electronic Structure and Bonding in the spinel phase SiAlON" Appl. Phys. Lett. 81, 229 (2002)

Lizhi Ouyang, Yong-Nian Xu, W.Y. Ching "Electronic Structure of ZrW2O8", Phys. Rev. B 65, 113110(2002)

W.Y. Ching, Shang-di Mo, Lizhi Ouyang, Paul Rulis, Isao Tanaka, and Masato Yoshiya "Theoretical Prediction of the Structure and Properties of Cubic Spinel Nitrides", J. Am. Ceram. Soc. 85, 75 (2002)

W.Y.Ching, Shang-di Mo, Lizhi Ouyang, "Electronic and optical properties of cubic phase of c-Si3N4, c-Ge3N ,C-SiGe2N4, and C-GeSi2N4 ", Phys. Rev. B. 63, 254110 (2001).

Lizhi Ouyang and W.Y. Ching, "Geometry Optimization and Ground State Properties of Complex Ceramic Oxides", J. Am. Ceram. Soc. 84, 891(2001)

W.Y. Ching, Shang-di Mo, Lizhi Ouyang, IsaoTanaka, and MasatoYoshiya, "Prediction of the new spinel phase of Ti3N4 and SiTi2N4 and the metal-insulator transition", Phys. Rev. B. 61, 10609 (2000).

W.Y. Ching, Shang-di Mo, Lizhi Ouyang and Yong-Nian Xu, "Recent Progress in the Electronic Structure Theory of Complex Ceramics" Grain Boundary Engineering in Ceramics, Ceramic Transaction, 118, 25, Proceedings of Workshop on JFCC 2000, Neqoya, Japan (2000)

W.Y. Ching, Lizhi Ouyang, and J.D. Gale, "Full ab initio geometry optimization of all known crystalline phases of Si3N4", Phys. Rev. B. 61, 8696 (2000).

Shang-Di Mo, Lizhi Ouyang, W.Y. Ching, Isao Tanaka, Yukinori Koyama, and Ralf Riedel, "Interesting Physical Properties of the New Spinel Phase of Si3N4 and C3N4", Phys. Rev. Lett. 83, 5046 (1999).

M.-Z. Huang, Lizhi Ouyang, and W. Y. Ching, "Electron and phonon states in an ideal continuous random network model of a-SiO2 glass", Phys. Rev. B. 59, 3540 (1999).

Lizhi Ouyang, and W. Y. Ching, "Systematic approach to generate near-perfect periodic continuous random network models: application to amorphous Si3N4", Phys. Rev. B: Condens. Matter 54, R15594 (1996).

Houwen Xin,  Lingfa Yang, and Lizhi Ouyang, "Calculation of the orientational phase transition temperature in solid C60", Chin. Phys. Lett. 12, 473 (1995).

Lingfa Yang,  Lizhi Ouyang and Houwen Xin, "Theoretical study of orientational transition in solid C60", Huaxue Wuli Xuebao 8, 320 (1995).

Hou-Wen Xin, Ling-Fa Yang and Lizhi Ouyang, "Theoretical studies of orientational phase transitions in solid C60", Huaxue Xuebao 52, 990 (1994).

PRESENTATIONS AND WORKSHOPS

INVITED TALKS

Lizhi Ouyang, "Electronic Structures and Bonding in Complex Biomolecules", APS March meeting, Los Angeles, 2005

Lizhi Ouyang, "Electronic Structures and Dielectric Properties of Gate material (ZrO2)x(SiO2)1-x"  Dept. of Phys., University of Missouri-Kansas City, 2003

Lizhi Ouyang, "First principles calculations of complex ceramics and biomolecules", Los Alamos National Laboratory, NM, Nov. 19 (2001)

SELECTED PRESENTATIONS

Lizhi Ouyang, J. Chen, A. Misra, W.Y. Ching, "Relating Ab Initio Mechanical Behavior of Intergranular Glassy Films in â-Si3N4 to Continuum Scales", AGU Spring Meeting, Baltimore (2006)

Lizhi Ouyang, W.Y. Ching, "Electronic Structures and Dielectric Properties of Gate material (ZrO2)x(SiO2)1-x" NANOAM workshop, Boston (2003)

Lizhi Ouyang, W.Y. Ching, "Structural modeling of composite materials: crystalline Si embedded in amorphous SiO2", March meeting, Am. Phys. Soc. Indianapolis (2002)

Paul Rulis, W.Y. Ching, Lizhi Ouyang, "Electronic Structure and Bonding of Fluroapatite and Hydroxylapatite", March meeting, Am. Phys. Soc., Indianapolis(2002)

Lizhi Ouyang, W.Y. Ching, "Electronic structures of cubic and orthorhombic phase of ZrW2O8 ", March meeting, Am. Phys. Soc., Seattle (2001)

Lizhi Ouyang, W.Y. Ching, "Full geometry optimization of complex ceramic crystals by the method of finite-defference in ab-initio total energy" The American Ceramic Society's 102nd Annual Meeting and Exposition, St. Lious, April 30-May 3, 2000

Lizhi Ouyang, W.Y. Ching, "Electronic structures of cubic and orthorhombic phase of ZrW2O8 ", Am. Ceram. Soc., Minneapolis (1998)

Lizhi Ouyang, W.Y. Ching, "Sytemmatic Construction of Large Periodic Structural Models for Covalent glasses and Interfaces ", March meeting of Am. Phys. Soc., Kansas city, March, 17-21, (1997)

Lizhi Ouyang, W.Y. Ching, "Construction of Large Periodic Models for Amorphous Si3N­4", 98th Annual Meeting of American Ceramic Society, Indianapolis, IN, Apr. 14-17, (1996)

POSTERS

Lizhi Ouyang, P.Rulis, and W.Y. Ching, "Computational Studies of Apatite Crystals and Surfaces", Goldon Research Conference on Interface in chemistry, Kimball Union Academy, NH, Aug 17-21 (2004)

Lizhi Ouyang, W.Y. Ching, L. Randaccio, "Electronic Structure of B12 coenzyme", DCOMP 2001, Cambridge (2001)

Lizhi Ouyang, W.Y. Ching, "A Systematic Method for Modeling the Structures of Covalent Glasses and Their Interfaces", Golden Research Conference on Solid State Studies in Ceramics, Kimball Union Academy, NH, Aug. 4-9 (1996)

WORKSHOPS FELLOWSHIP

• Theoretical and Computational Nanoscience Workshop workshop at Oak Ridge National Laboratory, sponsored by Nanomaterial Theory Institute (2003), Oak Ridge TN (2003)
• ACTS workshop at Lawrence Berkeley Laboratory, sponsored by National Energy Research Supercomputer Center (NERSC), Berkeley CA (2000)
  
  

SYNERGETIC ACTIVITIES

Software development:

• G(P,T): A script library that automates the computation of mechanical properties, phonon and free energy of periodic atomic models. It runs on most supercomputer platform.
• DefAna: A program that computes the local strain fields based on atomistic models. It has been successfully applied to analyze the
• pOLCAO: Update the legacy Fortran 77 code of the orthogonalized linear combination of atomic orbitals (OLCAO) program to Fortran 90 standard; develop a geometry optimization algorithm for OLCAO; improve several key algorithms in the OLCAO program; parallelize using MPI library.
• Fist: An efficient XANES/ELNES spectral calculation program optimized for complex system based on pOLCAO; scripts that automate the calculations of XANES/ELNES.
• XBand: a color electronic and vibrational energy bands visualization program.

PROFESSIONAL ACTIVITIES

• Leading the TSU group for IBM-TSU collaboration on high performance computing
• Computational facility management: self-made pc-cluster, SAN storage network; Sun Enterprise Server at the computer science department.
• Regular user of Department of Energy supercomputer resources.
• Referee for Physics Review, Journal of American Ceramic Society and Journal of Applied Physics., Phil. Mag. etc.

COLLABORATIONS

• X-ray spectroscopic studies of biomaterials: DNA conductivity, Ferrocene peptide/biosensor, etc. (Alex Moewes, Materials Engineering, University of Saskatchewan);
• Multiscale simulations of bio-tissue such as bone and teeth (Anil Misra, Mechanic Engineering, UMKC; Paulette Spencer/J.R. Katz, Oral biology, UMKC);
• Novel ceramics such as spinel nitrides (Isao Tanaka, Kyoto Univeristy)