Current Research

    Dr. Zeng’s research involves computational and theoretical studies of chemical physics of liquids, solids, thin films, interfaces, and the phase transitions. Research tools include Monte Carlo and molecular dynamics simulations, ab initio quantum chemical methods, and density-functional pseudopotential methods. Three recent research activities in our group have been: (i) study of water vapor-to-liquid nucleation which has relevance to cloud formation; (ii) understanding friction and lubrication between two solid surfaces at the nanoscale and modeling of atomic force microscopy; and (iii) study of water-to-ice transformation at the nanoscale. For example, we have discovered a new form of 2D ice - “Nebraska” ice.
We are recently interested in the subject of cooperativity of multicenter inter- and intra-molecular hydrogen bonds, which play an important role in many biological macromolecules. We are also working on problems related to computer-aided molecular and materials design. Our research is supported by the NSF, ONR, and ACS.

Recent Key Publications

S. Bulusu, X. Li, L.-S. Wang, and X.C. Zeng, " Evidence of hollow golden cages," Proc. Natl. Acad. Sci. USA 103, 8326-8330 (2006).

B. Kiran, S. Bulusu, H.-J. Zhai, S. Yoo, X.C. Zeng, and L.-S. Wang, " Planar-to-tubular structural transition in boron clusters: B20 as the embryo of single-walled boron nanotubes, " Proc. Natl. Acad. Sci. USA 102, 961-964 (2005).

Y. Gao, S. Bulusu, and X.C. Zeng, " Gold-Caged Metal Clusters with Large HOMO-LUMO Gap and High Electron Affinity," J. Am. Chem. Soc. 127, 15680-15681 (2005).

J. Bai, X.C. Zeng, H. Tanaka, and J.Y. Zeng, "Metallic single-walled silicon nanotubes", Proc. Natl. Acad. Sci. USA 101, 2664-2668 (2004).

S.Yoo, J. Zhao, J. Wang and X.C. Zeng, "Endoheddral silicon fullerenes SiN (27 N 39)", J. Am. Chem. Soc. 126, 13845-13849 (2004).

K. Koga, G.T. Gao, H. Tanaka, and X.C. Zeng, "Formation of ordered ice nanotubes inside carbon nanotubes", Nature 412, 802-805 (2001).

K. Koga, H. Tanaka, and X.C. Zeng, "First-order transition in confined water between high density liquid and low density amorphous phases", Nature 408, 564-567 (2000).

J. Zhu, R.D. Parra, H. Zeng, E. Skrzypczak-Jankun, X.C. Zeng, and B. Gong, "Oligoamides with Curved Conformation", J. Am. Chem. Soc. 122, 4219-4220 (2000).

Recent Graduates and Current Affiliations

· Ruben D. Parra (1999), now an Associate Professor at DePaul University.
· Kwang-Jin Oh (2000), now a Senior Research Scientist at Korea, Institute of Science and Technology Information.
· Tikhon Bykov (2003), now an Assistant Professor at McMurry University (Texas) .