Xiao Cheng Zeng (曾晓成)

Ameritas University Professor of Chemistry , University of Nebraska-Lincoln (UNL)
1000 Talents Program B (千人计划 B) Professor (Summer Research), USTC (
中国科大) (Hefei, China)
Courtesy Professor, Department of Mechanical & Materials Engineering, UNL
Courtesy Professor, Department of Physics, UNL
Professor, Nebraska Center for Materials and Nanoscience, UNL
US Guggenheim Fellow, 2004
Fellow of the American Physical Society (APS), 2005
Fellow of the American Association for the Advancement of Science (AAAS), 2007
Fellow of Royal Society of Chemistry (FRSC), 2013

Computational Chemistry/Physics/Nano-Materials Science

Research activities in my group are mainly focused on three areas:

(1) Chemical Physics of Phase Transition and Interfaces (120+ Publications): Computational and theoretical studies of liquids and confined fluids, water (ice) in particular, and related topics such as interfaces, hydrophobicity, wetting, melting, surface tensions, nucleation, and solvation.

(2) Inorganic Clusters and Surface Catalysis (120+ Publications): Structural evolution of clusters (in particular Au, Si, B and water), and nanocatalysis.

(3) Materials Chemistry and Nanoscience (110+ Publications): Computer-aided design and study of nanostructured materials (two-dimensional monolayer materials in particular).

Research tools include Monte Carlo and molecular dynamics computer simulation, density-functional theory and ab initio quantum mechanical calculations. We use Linux (CentOS) Beowulf clusters of AMD Phenom II X4, X6, and Opteron (8-, 12-, and 16-cores), as well as Intel Core 2 Quad, i7 and Xeon workstations.

More detailed research activities can be found in:

Three Most Important Scientific Discoveries (Experimentally Confirmed): (1) The first metal cage molecules in nature (PNAS, 2006).   

(2) The first 2D ice -- Bilayer Ice I - (the "Nebraska Ice")  (Nature, 2000).    

(3) The first single-walled ice nanotubes - 1D Ice I, II, III  (Nature, 2001).

Journal Publications & Featured Articles (400+) ;

Web. Sci. H-index 55, Citations 11000+ ;

Google Scholar Citation (13000+) and H-index (61)

News Highlights by ACS Chem. & Eng. News (9) & by Royal Society of Chemistry (RSC) Chemistry World (4)

C&EN April 27, 2015 . C&EN April 28, 2014 . C&EN February 11, 2013 . C&EN August 20, 2012 . C&EN May 28, 2012 . C&EN February 14, 2011 . C&EN May 22, 2006 . C&EN August 27, 2001 . C&EN May 1, 2000 .

Chemistry World June 5, 2014 . Chemistry World October, 2012 . Chemistry World December, 2006 . Chemistry World May, 2005 .


Major advancements in areas of liquids, interfaces, and phase transitions by Zeng Group

·   developed the first effective medium theory for weakly non-linear composite (JCP1988) [citations 280+] (with D. Stroud)

·   developed the first effective-liquid density-functional theory for predicting solid-liquid phase diagram of binary hard-spheres (JCP1990) [citations  50+]

·   developed the first classical density-functional theory for gas-liquid nucleation of binary liquids (JCP1991) [citations  80+] (with D. Oxtoby) and two-dimensional liquids (JCP1996) [citations  20+]

·   developed a RISM theory of liquid-nanoplate system to investigate scanning motion of AFM tip in water (PRL1997) [citations 130+]

·   uncovered the first direct evidence, by molecular simulation, of the hexagonal Bilayer Ice I (PRL1997) [citations 130+] (experimentally confirmed in 2009).

·   performed the first molecular simulation to compute the free-energy and the melting point of ice Ih based on Einstein-crystal reference (JCP2000) [citations 80+] (with H. Tanaka) [citations 90+]

·   provided the first direct simulation of evidence of ferroelectric liquid to ferroelectric solid transition (PRE2000)

·   uncovered the high-density-liquid to low-density-amorphous transition for 2D bilayer water confined in a hydrophobic slit pore (Nature 2000) [citations 190+; highlighted by Sunday Telegraph, chemweb.com]

·   uncovered, by molecular simulation, the 1D square, pentagonal, hexagonal, and heptagonal single-walled ice nanotubes, formed in carbon nanotubes (Nature 2001) [citations 690+; highlighted by HINDU, C&EN, RSC, NSF] (experimentally confirmed 2003-2005)

·   provided the first simulation evidence of sign of ion preference to nucleation of water droplet (PRL2001)

·   developed a classical density-functional theory of dipolar-quadrupolar fluid and investigated external electric effect to the surface tensions of the fluid and its implication to the sign preference in water nucleation (PRL2002)

·   provided the first direct evidence, by large-scale simulation of water in nanoscale-patterned hydrophobic/hydrophilic plates, nanobubble formation and hydrophobic effect at the nanoscale (PRL2004)

·   performed the first large-scale simulation to investigate the sign of Tolman’s length of a liquid droplet (JACS2005)

·   provided the first direct evidence, by molecular simulation, the formation of 1D multi-walled helical ice in carbon nanotube under ultrahigh axial pressure (PNAS2006) [citations 90+; highlighted by Nature, American Scientist, New Scientist, NPR Earth&Sky Radio Show]

·   developed a simulation approach to compute the crystal-melt interfacial free energy of silicon, for the first time, using the Stillinger-Weber model (APL2008)

·   performed the first DPD simulation of the self-assembly and polymorphic transition of surfactant solution in nanotubes (JACS2008) [JACS Editor Select 2008]

·   performed the first large-scale simulation to demonstrate transition between Cassie and Wenzel state of water nanodroplet on nano-pillared hydrophobic surface (PNAS2009) [citations 150+; highlighted by Omaha KETV 7, NSF, US & World News Report, Popular Mechanics, The Times of India]

·   performed the first ab initio molecular dynamics simulation of the freezing point of DFT water (JCP2009) [citations 130+; JCP Editor’s choice in 2009, DOE PNNL research highlight]

·   uncovered, by molecular simulation, 2D guest-free monolayer ice clathrate or 2D 4/8 monolayer ice (PNAS2010)

·   obtained both simulation and experimental evidence of transition of 1D water wire to 1D ferroelectric ice within a superamolecular architecture (PNAS2011)

·   performed the first ab initio molecular dynamics simulation of contact angle of water nanodroplet on a graphene and a boron-nitride sheets (ACS Nano2012)

·   provided direct simulation evidence of polymorphism and polyamorphism in bilayer water confined to slit nanopore under high pressure (PNAS2012)

·   obtained molecular insights, by molecular simulation, into different denaturing efficiency of urea, guanidinium, and methanol (JCTC2013)

·   developed a new computational approach to compute freezing point of 2D water in slit nanopores (JCTC2013)

·   obtained molecular insights, by DPD simulation, into molecular motor walking along a microtubule (JACS2013)

·   performed the first ab initio molecular dynamics simulation to understand surface vs. interior solvation of halide anions in water droplet (JACS2013)

·   uncover, from molecular simulation, various new 2D monolayer ice and ice amorphous (Chem. Sci.2014;Acc. Chem. Res. 2014)

·   provided the first direct evidence, by molecular simulation, of 1D ice hydrogen hydrate formed in carbon nanotube (JACS2014; JACS Cover & Spotlight)

·   obtained molecular insights, by ab initio molecular dynamics simulation, into mechanism of selective ion transport in subnanometer channels (PNAS2015)

·   provided the first direct evidence, by ab initio molecular dynamics simulation, of surface preference of NH2 radical to water droplet (JACS2015)


Major advancements in cluster science and nanocatalysis by Zeng Group


Former & Current Group Members

Former Students' Awards


Top 20 Chemistry/Materials Journals

o   Nature Online

o   Science Online

o   PNAS Online

o   Nature Nanotechnology Online

o   Nature Materials Online

o   Nature Chemistry Online

o   Nature Physics Online

o   Nature Communications Online

o   JACS Online

o   Nano Letters Online

o   ACS Nano Online

o   Chemical Science Online

o   Physical Review Letters Online

o   Angewandte Chemie International Edition Online

o   UNL E-Journal list

o   Physics & Chemistry E-Journal List

o   NIST Chemical Database

o   MolData Database

o   g09 Key Words


2006-, Ameritas Distinguished University Professor , UNL
2002-2006, Inaugural Willa Cather Professor , UNL
2001-, Professor, UNL
1998 - 2001, Associate Professor, UNL
1993 - 1998, Assistant Professor, UNL


1992 - 1993, UCLA, Senior Postdoctoral Fellow, Physical Chemistry
1989 - 1992, University of Chicago, Postdoctoral Fellow, Physical Chemistry
1989, The Ohio State University, Ph.D, Condensed Matter and Chemical Physics
1984, Physics(物理), Peking University (北京大学), BS (Selected for Graduate Study in US via National CUSPEA program)


Institute for Advanced Study (IAS) Distinguished Lecture, Hong Kong University of Science and Technology, December 18, 2013
Fellow of Royal Society of Chemistry (FRSC), July, 2013
Outstanding Postdoc Mentor Award, University of Nebraska-Lincoln , October, 2013.
Dean's Award for Excellence in Graduate Education, UNL , February, 2012.
1000 Talents Program B (千人计划 B)Professor (Summer Research), USTC (
中国科大) (Hefei, China), September, 2011
American Chemical Society Midwest Award for Chemist of the Year (4th from U. Nebraska since 1944) , July, 2011.
University of Nebraska (System Wide) Outstanding Research & Creative Activity (ORCA) Award, April, 2010.
"Musulin Lecture" --- Southern Illinois University, May 2009.
Fellow of the American Association for the Advancement of Science, elected in October 2007.
China National Outstanding Youth Fund (Class B) (
杰出青年B), 2006
Fellow of the American Physical Society, elected by Division of Chemical Physics, November 2005.
US&Canada J.S. Guggenheim Fellow, 2004
SIGMA XI Outstanding Young Scientist Award (Nebraska Chapter), 2004
Inaugural Willa Cather Professor (UNL), 2002
Arts & Sciences Award for Outstanding Research and Creative Achievement (UNL), 2002.
Fellow of Japan Society for the Promotion of Science, 1999

Editor and Editorial Board

Associate Editor, Nanoscale (Royal Society of Chemistry) May 2012
Theoretical Chemistry Accounts 2006
Journal of Theoretical and Computational Chemistry (JTCC) 2007
Molecular Simulation 2008

Visiting Fellowship and Adjunct Professorship

Adjunct Professor, Dalian Institute of Chemical Physics, 2004-
Adjunct Professor, Beijing University of Chemical Technology, 2002-
Ministry of Education Senior Visiting Scholar Fellowship, Tsinghua University (Beijing, China), 2001
JSPS Fellowship, Okayama University (Japan), 1999
NSF/CGP Fellowship, Kyoto University (Japan), 1994-1995

Sites of Interest

o   Asian University Rankings


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