Selected Publications

Physical Review Letters

• Miki Nomura and Xiao-Qian Wang, "Hexagonally Reconstructed Islands and Anisotropic Diffusion for Au/Au(100), Phys. Rev. Lett. 81, 2739 (1998).
• C. J. Tymczak, G. S. Japaridze, C. R. Handy, and Xiao-Qian Wang, "New Perspective on Inner Product Quantization", Phys. Rev. Lett. 80, 3673 (1998). Postscript version
• C. J. Tymczak and Xiao-Qian Wang, "Orthonormal Wavelet Bases for Quantum Molecular Dynamics", Phys. Rev. Lett. 78, 3654 (1997). Postscript version
• Xiao-Qian Wang, C. Z. Wang, B. L. Zhang, and K. M. Ho, "Structural and Electronic Properties of C84: A First-Principles Study", Phys. Rev. Lett. 69, 69 (1992).
• Xiao-Qian Wang, "Phases of the Au(100) Surface Reconstruction", Phys. Rev. Lett. 67, 3547 (1991).
• Xiao-Qian Wang, "Anomalous Surface Phonons of the Reconstructed Au(111): A Molecular-Dynamics Simulation", Phys. Rev. Lett. 67, 1294 (1991).

Chemical Physics Letters

• X. Q. Wang, C. Z. Wang, B. L. Zhang, and K. M. Ho, "Electronic Structures of C82 Fullerene Isomers", Chem. Phys. Lett. 217, 199 (1994).
• X. Q. Wang, C. Z. Wang, B. L. Zhang, and K. M. Ho, "First-Principles Study of C96 Fullerene Isomers", Chem. Phys. Lett. 214, 193 (1993).
• X. Q. Wang, C. Z. Wang, B. L. Zhang, and K. M. Ho, "Which D2 Fullerene Isomer of C84 Has Been Observed?", Chem. Phys. Lett. 207, 349 (1993).
• X.-Q. Wang, C. Z. Wang, B. L. Zhang, and K. M. Ho, "Relative Stability of C78 Isomers", Chem. Phys. Lett. 200, 35 (1992).

Physical Review B (Rapid Communications)

• A. M Raphuthi, X. Q. Wang, F. Ercolessi, and J. B. Adams, "Temperature Dependence of Surface Phonons of Al(110)", Phys. Rev. B52 (Rapid Communication), R5554 (1995).
• X. Q. Wang, C. Z. Wang, and K. M. Ho, "Vibrational Modes in C70: A First-Principles Study", Phys. Rev. B51 (Rapid Communication), 8656 (1995).
• Xiao-Qian Wang and Charles E. Campbell, "Gutzwiller Approximation in the Fermi Hypernetted Chain Theory", Phys. Rev. B47 (Rapid Communication), 15984 (1993).
• B. H. Liu, X. Q. Wang, and L. McLerran, "Correlated Random-Phase Approximation Studies of an Anyon Gas", Phys. Rev. B43 (Rapid Communication), 13736 (1991).

Physical Review

• C. J. Tymczak, G. S. Japaridze, C. R. Handy, and Xiao-Qian Wang, "Iterative Solutions to Quantum Mechanical Problems", Phys. Rev. A58, 2708 (1998).
• X. Q. Wang, C. Z. Wang, and K. M. Ho, "First-Principles Study of Vibrational Modes in Icosahedral C60", Phys. Rev. B48, 1884 (1993).
• Lizeng Zhang and Xiao-Qian Wang, "Critical Exponents for the Three-Dimensional Superfluid-Bose-Glass Transition", Phys. Rev. B48, 1884 (1993).
• X. Q. Wang, S. Fantoni, E. Tosatti, L. Yu, and M. Viviani, "Correlated-Basis-Function Method for Fermions on a Lattice: The One-Dimensional Hubbard Model", Phys. Rev. B41, 11479 (1990).
• X. Q. Wang, G. L. Chiarotti, F. Ercolessi, and E. Tosatti, "Anomalous High-Frequency modes of Missing-Row Reconstructed (110) Surfaces", Phys. Rev. B38, 8131 (1988).

Journal of Physical Chemistry

• Craig E. Moore, Beatriz H. Carderlino and Xiao-Qian Wang, "Static Third-Order Polarizability Calculations for C60, C70, and C84", Letter, J. Phys. Chem. 100, 4685 (1996).

Journal of Chemical Physics

• J. C. Niles and X. Q. Wang, "Structural and Electronic Properties of C78 Isomers", J. Chem. Phys. 103, 7040 (1995).

International Journal of Modern Physics

• F. S. Liu, X. Q. Wang, and P. Mankortong, "On Phonon Mechanism of High T_C Superconductivity", Int. J. Mod. Phys. B2, 867 (1988).
• C. Z. Wang, B. L. Zhang, K. M. Ho, and X. Q. Wang, "Structure, Stability, and Electronic Properties of Large Fullerenes", Int. J. Mod. Phys. B7, 4305 (1993).

Funded Research

• Project Director of a grant from the National Science Foundation (Grant No. HRD9450386), "Computational studies of surfaces and clusters using density-functional theory, molecular dynamics, and wavelet transform techniques", $188K, 09/94-08/97.
• Project Director on a grant from Army Research Office (Grant No. DAAH04-95-1-0651), "Advanced simulation of electronic materials", $299K, 09/95-12/98.
• Project Director on a grant from Air Force Office of Scientific Research, "Advanced simulation of metal clusters", $300K, 06/96-05/99.
• Principal Investigator on a Cray Research Sponsored University Research and Development Grant, $10K, 10/95-09/96.
• Co-Principal Investigator (with Dr. C. R. Handy) on a grant from Office of Naval Research (Grant No. N0014-95-1-1276), "High-performance computing for physics, mathematics, and biology", $353K, 07/95-06/96.
• Group leader (Quantum Chemistry and Materials Theory) and P.I. of the Center for Theoretical Studies of Physical Systems funded by NSF through year 2001.
• Co-PI (with Professor Chou at Georgia Institute of Technology) on a grant from National Science Foundation (Grant No. DMR-02-05328) Quantum simulations of semiconductor nanowiresi, $560K, 07/02-06/07.
• Principal Investigator on a grant from NASA (Grant No. NAG3-2833) Multiscale modeling of metallic alloys, $20K 11/03-/11/04.

Theses Advisor

• Mr. Akie Raphuthi (M.S.), "Molecular Dynamics and Simulation Studies of Metal Surfaces", (1995).
• Mr. Ronald Hickson (M. S.), "Tight-Binding Molecular Dynamics Simulations of Silicon Clusters", (1997).
• Mr. Julian Niles (Ph. D.), "Quantum Chemistry Studies of C₇₈ Isomers", (1998).
• Mr. Yonas Abraham (M.S.), "Multivariable Optimization Method for the Construction of Many-Body Interatomic Potentials", (1998).
• Mr. Alexis Nduwimana (M.S.), "Structural and electronic properties of missing-row reconstructed (110) boble metal surfaces" (2002).
• Mr. Damian Cupid (M.S.), "First-principles simulation of hape memory alloys", (2004).

Community Service

• Referee for Physical Review Letters, Physical Review B, and Z. Phys. D.
• Reviewer for proposals from National Science Foundation.