Summary of Zeng’s Journal Publications(369)

News Media Featuring Publications (23)

I. Publications on Nano Ice, Water, Hydrophobic Interactions (13)

 

W. H. Zhao, L. Wang, J. Bai, J. S. Francisco, and X. C. Zeng,”Spontaneous Formation of One-Dimensional Hydrogen Gas Hydrate in Carbon Nanotubes,” J. Am. Chem. Soc. 136 , 10661-10668 (2014). JACS Spotlights (7/30/2014) , and JACS Cover (7/30/2014) , highlighted by USTC (7/31/2014), and by UNL Today (8/15/2014).

[16 Citations]J. Bai and X. C. Zeng, “Polymorphism and polyamorphism in bilayer water confined to slit nanopore under high pressure,” Proc. Natl. Acad. Sci. USA 109, 21240-21245 (2012). Phys.org (12/12/12) , Lincoln Journal Star (12/13/12) , National Science Foundation, News From the Field, (12/12/12) , UNL Today, Dec. 17, 2012 .

[6 Citations]X. Zhou, G. Liu, K. Yamato, Y. Shen, R. Cheng, X. Wei, W. Bai, Y. Gao, H. Li, Y. Liu, D. M. Czajkowsky, J. Wang, M. J. Dabney, Z. Cai, J. Hu, F. V. Bright, L. He, X. C. Zeng, Z. Shao, and B. Gong. “Self-assembling subnanometer pores with unusual mass-transport properties,” Nature Communications 3:1038, doi:10.1038/ncomms1949 (2012). UNL News Release, July 17,2012 , University at Buffalo News, July 17, 2012 , RSC, July 18, 2012 , National Science Foundation , Bioon (in Chinese) , Argonne National Lab. , DOE Pulse, July 30, 2012 , DOE Office of Science, Aug. 20, 2012 .

[29 Citations] H.-X. Zhao, X.-J. Kong, H. Li, Y.-C. Jin, L. Long, X.C. Zeng, R.-B. Huang, and L.-S. Zheng, “Transition from one-dimensional water to ferroelectric ice within a supramolecular architecture,” Proc. Natl. Acad. Sci. USA 108, 3481-3486 (2011).UNL Today, Feb. 17, 2011 , PhysOrg.com, Feb. 25, 2011 , Physics Inventions.com , The Daily Scientist

[22 Citations] J. Bai, C.A. Angell, and X.C. Zeng, “Guest-free monolayer clathrate: coexistence and phase transition between two-dimensional low-density and high-density ice,” Proc. Natl. Acad. Sci. USA 107 , 5718-5722 (2010). UNL News Releases, March 25, 2010

[116 Citations] S. Yoo, X.C. Zeng, and S.S. Xantheas, “On the phase diagram of water with density functional theory potentials: The melting temperature of ice I_h with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals,” J. Chem. Phys.(Communication) 130, 221102 (2009). The Journal of Chemical Physics Editors’ Choice for 2009 , DOE PNNL Research Chemical & Materials Sciences Division Highlights .

[122 Citations] T. Koishi, K. Yasuoka, S. Fujikawa, T. Ebisuzaki, and X.C. Zeng, “Coexistence and Transition between Cassie and Wenzel State on Pillared Hydrophobic Surface,” Proc. Natl. Acad. Sci. USA 106, 8435-8440 (2009). Omaha KETV 7 News (video) (June 23, 2009) , NSF News From the Field (May 4, 2009) , US News and World Report (May 6, 2009) , The Times of India (May 5, 2009) , Popular Mechanics (May 13, 2009) .

[37 Citations] N. Arai, K. Yasuoka, and X.C. Zeng, “Self-Assembly of Surfactants and Polymorphic Transition in Nanotubes,” J. Am. Chem. Soc. 130, 7916-7920 (2008). JACS Select 2008

[83 Citations] J. Bai, J. Wang, and X.C. Zeng ” Multiwalled ice helixes and ice nanotubes,” Proc. Natl. Acad. Sci. USA 103, 19664-19667 (2006). Earth & Sky Radio Show , American Scientist (The Magazine of Sigma Xi Scientific Research Society) , Royal Society of Chemistry (England) , Nature May 31, 2007 , Nature Nanotechnology Jan. 5, 2007 , New Scientist Dec. 12, 2006 , The Science Coalition , Science Daily , Lincoln Journal Star – Dec. 13, 2006 , Nanotechnology World , ZDNet , Materials gate , Nano Werk , Mad Cow News Site , Physorg , Newswise , Azo-nano , Sufficiently advanced , Innovations Report (Germany) , Nanotechwire , EurekAlert , What’s Next In Science & Technology , Cogito.org , CCNews , Abrahadabra , Roland Piquepaille’s Technology Trends , Metareligion

[631 Citations] K. Koga, G.T. Gao, H. Tanaka, and X.C. Zeng, ” Formation of ordered ice nanotubes inside carbon nanotubes, ” Nature 412, 802-805 (2001). Reported in UNL 8/22/01 News Release , National Scicence Foundation – Office of Legislative and Public Affairs 11/05/2001 News Media Tip , The HINDU 9/20/2001 (India’s National Newspaper) , AScribe 8/23/01 Newswire , Smalltimes News , www.chemweb.com Alchemist , www.sciencedaily.com , and featured in Aug. 27, 2001 Chem. & Eng. News

[179 Citations] 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). Reported in UNL Scarlet and Daily Nebraskan,
and featured on www.chemweb.com, www.newswise.com , Sunday Telegraph (London) , Lincoln Journal Star, and also on www.newton.com.tw (Taiwan)

[127 Citations] K. Koga, X.C. Zeng, and H. Tanaka, “Freezing of confined water: A bilayer ice phase in hydrophobic nanopores, ” Phys. Rev. Lett. 79, 5262-5265 (1997). Featured in May, 1998 The Sciences (www.nyas.org)

[18 Citations] K. Koga and X.C. Zeng, “Scanning Motions of an Atomic Force Microscope Tip in Water, ” Phys. Rev. Lett. 79, 853 (1997). Featured in Photonic Spectra.

II. Publications on Gold Clusters and Other Nanostructures (13)

S. Chen and X. C. Zeng,”Design of Ferroelectric Organic Molecular Crystals with Ultrahigh Polarization,” J. Am. Chem. Soc. 136, 6428-6436 (2014). Chem. Eng. News, April 28, 2014 , JACS Spotlights,April 30, 2014 , UNL Today (April 30, 2014)

R. Zhou, B. Qu, J. Dai, and X. C. Zeng,”Unraveling Crystalline Structure of High-Pressure Phase of Silicon Carbonate,” Phys. Rev. X 4, 011030 (2014). UNL Today (Feb. 28, 2014) ,<ahref=”http://www.omaha.com/article/20140227/NEWS/140228791/1707″> Omaha World Herald (Feb. 27, 2014), Phys. Org. News , and Nanowerk.

[29 Citations]C. Liu, Y. Tan, S. Lin, H. Li, X.J. Wu, L. Li, Y. Pei, and X. C. Zeng, “CO Self-Promoting Oxidation on Nanosized Gold Clusters: Triangular Au₃ Active Site and CO Induced O-O Scission,” J. Am. Chem. Soc. 135, 2583-2595 (2013). Chem. & Eng. News, Feb. 11, 2013 .

[32 Citations]L. Wang, B. Liu, H. Li, W. Yang, Y. Ding, S. V. Sinogeikin, Y. Meng, Z. Liu, X. C. Zeng, and W. L. Mao, “Long-Range Ordered Carbon Clusters: A Crystalline Material with Amorphous Building Blocks,” Science 337, 825-828 (2012). UNL Today, Aug. 17, 2012 , and Phys.Org, Aug. 16, 2012 , Science Perspective, Aug. 17, 2012 .

Y. Gao, N. Shao, R. Zhou, G. Zhang, and X. C. Zeng, “[CTi₇⁺]: Heptacoordinate Carbon Motif?,” J. Phys. Chem. Lett. 3, 2264-2268 (2012). Chemistry World, Royal Society of Chemistry, August 14, 2012.

[29 Citations]R. Pal, L.M. Wang, Y. Pei, L. S. Wang, and X. C. Zeng, “Unraveling the mechanisms of O₂ activation by size-selected gold clusters: Transition from superoxo to peroxo chemisorption,” J. Am. Chem. Soc. 134 , 9438-9445 (2012). Chem. Eng. News, May 28, 2012

[9 Citations]Y. Pei, N. Shao, H. Li, D.-E. Jiang, and X. C. Zeng “Hollow Polyhedral Structures in Small Gold-Sulfide Clusters,” ACS Nano 5, 1441-1449 (2011). ACS Chem & Eng News, Feb. 14, 2011 , Xiangtan University News, March 14, 2011

[49 Citations] X. Wu, Y. Pei, and X.C. Zeng, “B₂C Graphene, Nanotubes and Nanoribbons,” Nano Lett. 9, 1577-1582 (2009). Nature Nanotechnology, March 20, 2009 .

[235 Citations] 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). Reported by UNL Press – May 17, 2006 , Omaha World Herald – May 17, 2006 , New York Times – May 23, 2006 , Nature – May 25, 2006 , Nature Nanotechnology – March 23, 2007 , Chem & Eng. News – May, 17, 2006 , and Seattle Post-Intelligencer – May 16, 2006 , Royal Society of Chemistry (England) , CERN (Courier) , Wikipedia , Newswise , High Performance Computing wire , Interest Alert , Engineer online , Innovations report , Inside BayArea.com , SpaceDaily , Nanotechweb , EurekAlert , Nanotechwire , The NanoTechnology Group Inc , Photonics , AZoNano , Physorg.com , Science Daily ,WhatsnextNetwork.com , Voyle.net , SoftPedia , Free Republic , Netcomposites , YubaNet.com

[139 Citations] 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). Reported by UNL Press March 22, 2005 , and Daily Nebraskan – March 25, 2005 , and featured by US USDA CSREE Service , by PhysOrg.com , by ChinaInfo , and by High Performance Computing wire .

[112 Citations] 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). Reported in UNL Newspaper – Scarlet . Also featured by Intute Spotlight , by BETTERHUMANS , byNewsWise , by Magazine of American Society ofMechanical Engineers , by Materialstoday , by SMALL , by Advanced Materials & Processes (ASM Inter national), May 2004 , and by Nanonordic .

[125 Citations] B. Gong, H. Zeng, J. Zhu, Y. Han, M. Furukawa, R.D. Parra, A.Y. Kovalevsky, J.L. Mills, E. Skrzypczak-Jankun, S. Martinovic, R.D. Smith, C. Zheng, T. Szyperski, and X.C. Zeng, ” Creating Nanocavities of Tunable Sizes: Hollow Helices, ” Proc. Natl. Acad. Sci. USA 99, 11583-11588 (2002). Featured in Aug. 26, 2002 Chem. & Eng. News; Listed in The 20 Most-Frequently-Read Chemistry in PNAS during September 2002

[111 Citations] J. Zhu, R.D. Parra, H. Zeng, E. Skrzypczak-Jankun, X.C. Zeng, and B. Gong, ” A New Class of Folding Oligomers: Crescent Oligoamides, ” J. Am. Chem. Soc. 122, 4219-4220 (2000). Featured in May 1, 2000 Chem. & Eng. News 

Publications on Au Clusters (43)

B. Schaefer, R. Pal, N. S. Khetrapal, M. Amsler, A. Sadeghi, V. Blum, X. C. Zeng, S. Goedecker, and L. S. Wang, “Isomerism and Structural Fluxionality in the Au₂₆ and Au₂₆^– Nanoclusters,” ACS Nano 7, 7413-7422 (2014).

X. H. Wei, R. Zhou, W. Lefebvre, K. He, D. Le Roy, R. Skomski, X. Li, J. E. Shield, M. J. Kramer, S. Chen, X. C. Zeng, and D. J. Sellmyer, “Structural and Magnetic Evolution of Bimetallic MnAu Clusters Driven by Asymmetric Atomic Migration,” Nano Lett. 14 , 1362-1368 (2014).

L. Li, Y. Gao, H. Li, Y Zhao, Y. Pei, Z. F. Chen, and X. C. Zeng, “CO Oxidation on TiO₂ (110) Supported Subnanometer Gold Clusters: Size and Shape Effects,” J. Am. Chem. Soc. 135, 19336-19346 (2013).

C. Liu, S. Lin, Y. Pei, and X. C. Zeng, “Semiring Chemistry of Au₂₅(SR)₁₈: Fragmentation Pathway and Catalytic Active site,” J. Am. Chem. Soc. 135, 18067-18079 (2013).

Y. Zhou, N. J. Lawrence, L. Wang, L. Kong, T.-S. Wu, J. Liu, Y. Gao, J. R. Brewer, V. K. Lawrence, R. F. Sabiriano, Y.-L. Soo, X. C. Zeng, P. A. Dowben, W. N. Mei, and C. L. Cheung “Resonance photoemission observation and DFT study of s-d hybridization in catalytically active gold clusters on ceria nanorods,” Angew. Chem. Int. Ed. 52 , 6936-6939 (2013).

Y. Gao and X. C. Zeng, “Water-Promoted O₂ Dissociation on Small-Sized Anionic Gold Clusters,” ACS Catal. 2, 2614-2621 (2012).

[21 Citations] Y. Pei and X. C. Zeng, “Investigating the structural evolution of thiolate protected gold clusters from first-principles,” Nanoscale 4, 4054-4072 (2012).

[20 Citations] Y. Pei, R. Pal, C. Liu, Y. Gao, Z. Zhang, and X.C. Zeng, “Interlocked Catenane-Like Structure Predicted in Au₂₄(SR)₂₀: Implication to Structural Evolution of Thiolated Gold Clusters from Homoleptic Gold(I) Thiolates to Core-Stacked Nanoparticles,”J. Am. Chem. Soc. 134 , 3015-3024 (2012).

R. Zhou, X. Wei, K. He, J.E. Shield, D.J. Sellmyer, and X.C. Zeng, “Theoretical and Experimental Characterization of Structures of MnAu Nanoclusters in the Size Range of 1-3 nm,” ACS Nano 5, 9966 – 9976 (2011).

Y. Gao, N. Shao, Y. Pei, Z.F. Chen, and X.C. Zeng, “Catalytic Activities of Subnanometer Gold Clusters (Au₁₆^–, Au₁₈^–, Au₂₀^–, and Au₂₇^– – Au₃₅^–) for CO Oxidation,” ACS Nano 5, 7818-7829 (2011). Science360 Feb. 2, 2012 ; Nebraska EPSCoR Highlight

R. Pal, W. Huang, Y.-L. Wang, H.-S. Hu, S. Bulusu, X.-G. Xiong, J. Li, L.S. Wang, and X.C. Zeng, “Chemisorption-Induced 2D-3D-2D Structural Transitions in Gold Heptamer: (CO)_nAu₇ (n = 1-4),” J. Phys. Chem. Lett. 2, 2288-2293 (2011).

[26 Citations] N. Shao, W. Huang, Y. Gao, L.M. Wang, X. Li, L.S. Wang, and X.C. Zeng, “Probing the Structural Evolution of Medium-Sized Gold Clusters: Au_n^– (n = 27 to 35),” J. Am. Chem. Soc. 132, 6596-6605 (2010).

[25 Citations] Y. Pei, N. Shao, Y. Gao, and X.C. Zeng, “Investigating Active Site of Gold Nanoparticle Au₅₅(PPh₃)₁₂C_l6 in Selective Oxidation,” ACS Nano 4, 2009-2020 (2010).

[39 Citations] Y. Gao, N. Shao, Y. Pei, and X.C. Zeng, “Crown Gold Cu₁₃@Au₄₂ Core-Shell Nanoparticle with High Catalytic Activity,” Nano Lett. 10 , 1055-1062 (2010).

[61 Citations] Y. Pei, Y. Gao, N. Shao, and X.C. Zeng, “Thiolate-Protected Au₂₀(SR)₁₆ Cluster: Prolate Au₈ Core with New [Au₃(SR)₄] Staple Motif,” J. Am. Chem. Soc. 131, 13619-13621 (2009).

Y. Gao, W. Huang, J. Woodford, L.S. Wang, and X.C. Zeng, “Detecting Weak Interactions between Au^– and Gas Molecules: A Photoelectron Spectroscopic and Ab Initio Study,” J. Am. Chem. Soc. 131, 9484-9485 (2009).

[33 Citations] W. Huang, S. Bulusu, R. Pal, X.C. Zeng, and L.S. Wang, “Structural Transition of Gold Nanoclusters: From the Golden Cage to the Golden Pyramid,” ACS Nano 3, 1225-1230 (2009).

[32 Citations] R. Pal, L.-M. Wang, W. Huang, L.S. Wang, and X.C. Zeng, “Structural Evolution of Doped Gold Clusters: MAu_x^– (M = Si, Ge, Sn; x = 5 – 8),” J. Am. Chem. Soc. 131, 3396-3404 (2009).

[41 Citations] Y. Gao, N. Shao and X.C. Zeng, “Ab initio Study of Thiolate-Protected Au₁₀₂ Nanocluster,” ACS Nano 2, 1497-1503 (2008).

[121 Citations] Y. Pei, Y. Gao, and X.C. Zeng, “Structural Prediction of Thiolate-Protected Au₃₈: A Face-Fused Bi-icosahedral Au Core,” J. Am. Chem. Soc. 130, 7830-7832 (2008).

[44 Citations] L.-M. Wang, S. Bulusu, W. Huang, R. Pal, L.S. Wang, and X.C. Zeng, “Doping the Golden Cage Au₁₆^– with Si, Ge, and Sn, ” J. Am. Chem. Soc. 129, 15136-15137 (2007).

[34 Citations] J. Wang, J. Bai, J. Jellinek, and X.C. Zeng, “Gold-Coated Transition Metal Anion [Mn₁₃@Au₂₀]^– with Ultrahigh Magnetic Moment,” J. Am. Chem. Soc. 129, 4110-4111 (2007).

[68 Citations] L.-M. Wang, S. Bulusu, H.-J. Zhai, X.C. Zeng, and L.S. Wang, “Doping the Golden Buckyballs: Cu@Au₁₆^– and Cu@Au₁₇^–,” Angew. Chem. Int. Ed. 46, 2915-2918 (2007).

[68 Citations] 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).

[62 Citations] Y. Gao and X.C. Zeng, ” Au₄₂: An Alternative Icosahedral Golden Fullerene Cage,” J. Am. Chem. Soc. 127, 3698-3699 (2005).

 

Y. Zhao, N. S. Khetrapal, H. Li, Y. Gao, and X. C. Zeng, “Interaction between O2 and neutral/charged Au_n (n = 1.3) clusters: A comparative study between density-functional theory and coupled cluster calculations,” Chem. Phys. Lett. 592, 127-131 (2014).

R. Pal, L.-M. Wang, W. Huang, L.S. Wang, and X.C. Zeng, “Structure Evolution of Gold Cluster Anions between the Planar and Cage Structures by Isoelectronic Substitution: Au_n (n = 13 – 15) and MAu_n (n = 12 – 14; M = Ag, Cu),” J. Chem. Phys. 134, 054306 (2011).

H. Li, Y. Pei, and X.C. Zeng, “Two-dimensional to Three-dimensional Structural Transition of Gold Cluster Au₁₀ during Soft Landing on TiO₂ Surface and its Effect on CO Oxidation,” J. Chem. Phys. 133, 134707 (2010).

[29 Citations] L.M. Wang, R. Pal, W. Huang, X.C. Zeng, and L.S. Wang, “Observation of Earlier Two-to-Three Dimensional Structural Transition in Gold Cluster Anions by Isoelectronic Substitution: MAu_n^– (n = 8 – 11; M = Ag, Cu),” J. Chem. Phys. 132, 114306 (2010).

[22 Citations] W. Huang, R. Pal, L.-M. Wang, X.C. Zeng, and L.S. Wang, “Isomer Identification and Resolution in Small Gold Clusters,” J. Chem. Phys. 132, 054305 (2010). Journal of Chemical Physics Research Highlights (March 2, 2010) .

Y. Gao, Y. Zhao, and X.C. Zeng, “Reexamine Low-Energy Structures of Au₄^– and Au₄,” J. Theor. Comput. Chem. 9, 1-7 (2010).

W. Huang, S. Bulusu, R. Pal, X.C. Zeng, and L.S. Wang, “CO Chemisorption on the Surfaces of the Golden Cages,” J. Chem. Phys. 131, 234305 (2009).

[26 Citations] L.M. Wang, R. Pal, W. Huang, X.C. Zeng, and L.S. Wang, “Tuning the electronic properties of the golden buckyball by endohedral doping: M@Au₁₆^– (M = Ag, Zn, In)”, J. Chem. Phys. (Communication) 130, 051101/1-4 (2009).

[40 Citations] L.M. Wang, J. Bai, A. Lechtken, W. Huang, D. Schooss, M.M. Kappes, X.C. Zeng, and L.S. Wang, “Magnetic Doping of the Golden Cage Cluster: M@Au₁₆^– (M = Fe, Co, Ni),” Phys. Rev. B 79, 033413/1-4 (2009).

[13 Citations] N. Shao, Y. Pei, Y. Gao, and X.C. Zeng, “Onset of Double Helical Structure in Small-Sized Homoleptic Gold Thiolate Clusters,” J. Phys. Chem. A (Letter) 113, 629-632 (2009).

[26 Citations] Y. Gao, N. Shao, S. Bulusu, and X.C. Zeng, “Effective CO Oxidation on Endohedral Gold-Cage Nanoclusters,” J. Phys. Chem. C 112, 8234-8238 (2008).

[50 Citations] X. Gu, S. Bulusu, X. Li, X.C. Zeng, J. Li, X.G. Gong, and L.S. Wang, “Au₃₄^–: A fluxional core-shell cluster,” J. Phys. Chem. C 111, 8228-8232 (2007).

[30 Citations] S. Bulusu, X. Li, L.S. Wang, and X.C. Zeng, “Structural Transitions from Pyramidal to Fused Planar to Tubular to Core/Shell Compact in Gold Clusters: Au_n^– (n= 21 – 25),” J. Phys. Chem. C 111, 4190-4198 (2007).

R. Pal, S. Bulusu, and X.C. Zeng, “Exploring the lowest-energy structures of group IV tetra-aurides: XAu₄(X = C, Si, Ge, Sn)” J. Comput. Methods Sci. Eng. 7, 185-193 (2007).

[43 Citations] Y. Gao, S. Bulusu, and X.C. Zeng, ” A Global Search of Highly Stable Gold-Covered Bimetallic Clusters M@Au_n (n = 9-17),” ChemPhysChem 7, 2275-2278 (2006).

[61 Citations] S. Bulusu and X.C. Zeng, ” Structures and relative stability of neutral gold clusters: Au_n (n = 15-19),” J. Chem. Phys. 125, 154303 (2006).

 

Publications in Nano Science (97)

W. Fa and X. C. Zeng, “Polygermane: Bandgap Engineering via Tensile Strain and Side-Chain Substitution,” Chem. Comm. 50, 9126-9129 (2014).

S. Beniwal, S. Chen, D. A. Kunkel, J. Hooper, S. Simpson, E. Zurek, X. C. Zeng and A. Enders, “Kagome-like lattice of pi-pi stacked 3-hydroxyphenalenone on Cu(111),” Chem. Comm. 50, 8659-8662 (2014).

X. Sun, J. Dai, Y. Guo, C. Z. Wu, F. Hu, J. Zhao, X. C. Zeng, and Y. Xie, “Semimetallic Molybdenum Disulfide Ultrathin Nanosheets as an Efficient Electrocatalyst for Hydrogen Evolution,” Nanoscale 6, 8359-8367 (2014).

W. Fa, S. Chen, and X. C. Zeng, “Boron-nitride and aluminum-nitride .Pringles. and flapping motion,” Chem. Comm 50, 7444-7446 (2014). Highlighted by Chemistry World , June 5, 2014

J. Dai, X. J. Wu, J. L. Yang, and X. C. Zeng, “Al_xC Monolayer Sheets: Two-Dimensional Networks with Planar Tetracoordinate Carbon and Potential Applications as Donor Materials in Solar Cell,” J. Phys. Chem. Lett. 5, 2058-2065 (2014).

N. Lu, H. Guo, L. Li, J. Dai, L. Wang, W. N. Mei, X. J. Wu, and X. C. Zeng, “MoS₂/MX₂ heterobilayers: bandgap engineering via tensile strain or external electrical field,” Nanoscale 6, 2879-2886 (2014).

J. Dai, X. J. Wu, J. L. Yang, and X. C. Zeng, “Porous Boron Nitride with Tunable Pore Size,” J. Phys. Chem. Lett. 5, 393-398 (2014).

J. Dai, X. J. Wu, J. L. Yang, and X. C. Zeng, “Unusual Metallic Microporous Boron Nitride Networks,” J. Phys. Chem. Lett. 4, 3484-3488 (2013).

W. Wu, W. Guo, and X. C. Zeng, “Intrinsic electronic and transport properties of graphyne sheets and nanoribbons,” Nanoscale 5, 9264-9276 (2013).

M. Wu, X. C. Zeng, and P. Jena, “Unusual Magnetic Properties of Functionalized Graphene Nanoribbons,” J. Phys. Chem. Lett. 4, 2482 – 2488 (2013).

G.L. Zhang, R.L. Zhou, and X. C. Zeng, “Carbon nanotube and boron nitride nanotube hosted C₆₀-V nanopeapods,” J. Mater. Chem. C 1 , 4518-4526 (2013). Cover in Journal of Materials Chemistry C, August 14, 2013

P. Li, R. Zhou, B. Pan, and X. C. Zeng, “Efficient electron and hole doping in compositionally abrupt Si/Ge nanowires,” Nanoscale 5, 3880-3888 (2013).

M. Wu, J. D. Burton, E. Y. Tsymbal, X. C. Zeng, and P. Jena, “Hydroxyl-decorated graphene systems as candidates for organic metal-free ferroe lectrics, multiferroics, and high-performance proton battery cathode materials,” Phys. Rev. B (Rapid Comm.) 87, 081406(R) (2013).

J. Dai, Y. Zhao, X.J. Wu, J.L. Yang, and X. C. Zeng, “Exploration of Structures of Two-Dimensional BoronSilicon Compounds with sp² Silicon,” J. Phys. Chem. Lett. 4 , 561-567 (2013).

X. H. Wei, R. L. Zhou, B. Balamurugan, R. Skomski, X. C. Zeng, and D. J. Sellmyer, “Experimental and theoretical studies of hydroxyl-induced magnetism in TiO nanoclusters,” Nanoscale 4, 7704-7711 (2012).

M. Wu, J. D. Burton, E. Y. Tsymbal, X. C. Zeng, and P. Jena, “Multiferroic Materials Based on Organic Transition-Metal Molecular Nanowires,” J. Am. Chem. Soc. 134, 14423-14429 (2012).

X.J. Wu, J. Dai, Y. Zhao, Z. Zhuo, J.L. Yang, and X.C. Zeng, “Two-Dimensional Boron Monolayer Sheets,” ACS Nano 6 , 7443-7453 (2012). Highlighted in Advances in Enginbeering, February 2013.

X. Li, X.J. Wu, X.C. Zeng, and J.L. Yang, “Band-Gap Engineering via Tailored Line Defect in Boron-Nitride Nanoribbons, Sheets and Nanotubes,” ACS Nano 6, 4104-4112 (2012).

R. Zhou, R. Liu, L. Li, X.J. Wu, and X.C. Zeng, “Carbon Nanotube Super-Architectures: An Ab Initio Study,” J. Phys. Chem. C 115 , 18174-18185 (2011). Cover in Journal of Physical Chemistry C , Sept. 22, 2011

F. Li, D.E. Jiang, X.C. Zeng, and Z.F. Chen , “Mn monolayer modified Rh for syngas-to-ethanol conversion: a first-principles study,” Nanoscale 4 , 1123-1129 (2012). Featured Cover, Feb. 21, 2012

G. Zhang, R. Zhou, Y. Gao, and X.C. Zeng, “Silicon-Containing Multidecker Organometallic Complexes and Nanowires: A Density Functional Theory Study,” J. Phys. Chem. Lett. 3, 151-156 (2012).

M. Wu, Y. Gao, Z.Y. Zhang, and X.C. Zeng, “Edge-decorated graphene nanoribbons by scandium as hydrogen storage media,” Nanoscale 4 , 915-920 (2012).

Y. Yang, W. Feng, J. Hu, S. Zou, R. Gao, K. Yamato, M. Kline, Z. Cai, Y. Gao, Y. Wang, Y. Li, Y. Yang, L. Yuan, X.C. Zeng, and B. Gong “Strong Aggregation and Directional Assembly of Aromatic Oligoamide Macrocycles,” J. Am. Chem. Soc. 133, 18590-18593 (2011).

Z. Zhang, X.C. Zeng, and W.L. Guo, “Fluorinating Hexagonal Boron Nitride into Diamond-Like Nanofilms with Tunable Band Gap and Ferromagnetism,” J. Am. Chem. Soc. 133 , 14831-14838 (2011).

M. Wu, X. Wu, Y. Pei, and X.C. Zeng, “Inorganic Nanoribbons with Unpassivated Zigzag Edges: Half Metallicity and Edge Reconstruction,” Nano Res. 4, 233-239 (2011).

M. Wu, X.J. Wu, Y. Pei, Y. Wang, and X.C. Zeng, “Three-dimensional Network Model of Carbon Containing only sp²-Carbon Bonds and Boron Nitride Analogues,” Chem. Comm. 47, 4406-4408 (2011).

J. Bai, H. Tanaka, and X.C. Zeng, “Graphene-like bilayer hexagonal silicon polymorph,” Nano Res. 3 , 694-700 (2010).

C. Yu, Z. Cheng, H. Li, J. Turner, X.C. Zeng, Z. Jin, J. Jiang, B. Youssef, and L. Tan, “Molecularly intercalated nanoflakes: A supramolecular composite for strong energy absorption,” Adv. Maters. 22, 4457-4461 (2010).

[18 Citations] Z. Zhang, X. Wu, W. Guo, and X.C. Zeng, “Carrier-Tunable Magnetic Ordering in Vanadium-Naphthalene Sandwich Nanowires,” J. Am. Chem. Soc. 132, 10215-10217 (2010).

J. Jiang, O. Lima, Y. Pei, Z. Jiang, Z. Chen, C. Yu, J. Wang, X.C. Zeng, E. Forsythe, and L. Tan, “Self-Assembled Nanolayers of Conjugated Silane with π-π Interlocking,” ACS Nano 4, 3773-3780 (2010).

[21 Citations] M. Wu, Y. Pei, and X.C. Zeng, “Planar Tetracoordination Carbon Strips in Edge Decorated Graphene Nanoribbon,” J. Am. Chem. Soc. 132, 5554-5555 (2010).

[19 Citations] L. Zhu, J. Wang, T. Zhang, L. Ma, C.W. Lim, F. Ding, and X.C. Zeng, “Mechanically Robust Tri-Wing Graphene Nanoribbons with Tunable Electronic and Magnetic Properties,” Nano Lett. 10, 494-498 (2010).

[22 Citations] X. Wu and X.C. Zeng, “Double Metallocene Nanowires,” J. Am. Chem. Soc. 131, 14246-14248 (2009).

[38 Citations] J.S. Ferguson, K. Yamato, R. Liu, L. He, X.C. Zeng, and B. Gong, “One-pot Formation of Large Macrocycles with Modifiable Peripheries and Internal Cavities,” Angew. Chem. Int. Ed. 48, 3150-3154 (2009).

[21 Citations] X. Zhang, J.L. Wang, Y. Gao, and X.C. Zeng, “Ab Initio Study of Structural and Magnetic Properties of TM_n(ferrocene)_n+1 (TM= Sc, Ti, V, Mn) Sandwich Clusters and Nanowire (n = ∞),” ACS Nano 3, 537-545 (2009).

[34 Citations] X. Wu and X.C. Zeng, “Periodic Graphene Nanobuds,” Nano Lett. 9, 250-256 (2009).

[47 Citations] W. Feng, K. Yamato, L. Yang, L. Zhong, S. Zou, L. Yuan, X.C. Zeng, and B. Gong, “Efficient Kinetic Macrocyclization,” J. Am. Chem. Soc. 131, 2629-2637 (2009).

[10 Citations] J. Jiang, O.V. Lima, Y. Pei, X.C. Zeng, L. Tan, and E. Forsythe, “Dipole-Induced, Thermally Stable Lamellar Structure by Polar Aromatic Silane,” J. Am. Chem. Soc. 131, 900-901 (2009).

J. Yan, Z. Chen, J.Y. Jiang, L. Tan, and X.C. Zeng, “Free-Standing All-Nanoparticle Thin Fibers: A Novel Nanostructure Bridging Zero-and One-Dimensional Nanoscale Features,” Adv. Maters. 21, 314-319 (2009).

[24 Citations] C. Luo, W. Fa, J. Zhou, J. Dong, and X.C. Zeng, “Ferroelectric Ordering in Ice Nanotubes Confined in Carbon Nanotubes,” Nano Lett. 8, 2607-2612 (2008).

[20 Citations] X. Wu and X.C. Zeng, “First-Principles Study of Carbon Nanobud,” ACS Nano 2 , 1459-1465 (2008).

[37 Citations] F. Namavar, C.L. Cheung, R.F. Sabirianov, W.N. Mei, X.C. Zeng, G. Wang, H. Haider, and K.L. Garvin, “Lotus Effect in Engineered Zirconia,” Nano Lett. 8, 988-996 (2008).

[34 Citations] W. An, Y. Pei, and X.C. Zeng, “CO oxidation catalyzed by single-walled helical gold nanotube,” Nano Lett. 8, 195-202 (2008).

[14 Citations] X. Wu and X.C. Zeng, “Sawtooth-like Graphene Nanoribbon,” Nano Res. 1, 40-45 (2008).

X. Wu, Z. Xu, and X.C. Zeng, “Single-walled MoTe₂ nanotubes,” Nano Lett. 7, 2987-2992 (2007).

[22 Citations] L. He, Y. An, L. Yuan, W. Feng, M. Li, D. Zhang, K. Yamato, C. Zheng, X.C. Zeng, and B. Gong “Shape-persistent macrocyclic aromatic tetrasulfonamides: Molecules with nanosized cavities and their nanotubular assemblies in solid state,” Proc. Natl. Acad. Sci. USA 103, 10850-10855 (2006).

[71 Citations] X. Wu, W. An, and X.C. Zeng, “Chemical Functionalization of Boron-nitride Nanotubes with NH₃ and Amino Functional Groups, ” J. Am. Chem. Soc. 128, 12001-12006 (2006).

[64 Citations] X. Yang, L. Yuan, K. Yamato, A.L. Brown, W. Feng, M. Furukawa, X.C. Zeng, and B. Gong, “Backbone-Rigidified Oligo(m-phenylene ethynylenes), ” J. Am. Chem. Soc. 126, 3148 (2004).

 

J. Dai, Y. Zhao, X. Wu, X. C. Zeng, and J. L. Yang, “Organometallic Hexahapto-Functionalized Graphene: Band Gap Engineering with Minute Distortion to the Planar Structure,” J. Phys. Chem. C 117 , 22156-22161 (2013).

M. Wu, Y. Pei, and X. C. Zeng, “Edge decorated SiC nanoribbons with metal: Coexistence of planar tetracoordinate carbon and silicon,” Chem. Phys. Lett. 580 , 78-81 (2013).

N. Arai, K. Yasuoka, and X. C. Zeng, “Self-Assembly of Triblock Janus Nanoparticle in Nanotube,” J. Chem. Theory Comput. 9, 179-187 (2013).

P. Lu, X. J. Wu, W. L. Guo, and X. C. Zeng, “Strain-dependent electronic and magnetic properties of MoS₂ monolayer, bilayer, nanoribbons and nanotubes,” Phys. Chem. Chem. Phys. 14, 13035-13040 (2012).

P. Lu, R. Zhou, W. Guo, and X. C. Zeng, “Amide functionalization of graphene and carbon nanotubes: Coverage- and pattern-dependent electronic and magnetic properties,” J. Phys. Chem. C 116, 13722-13730 (2012).

M. Wu, Y. Pei, J. Dai, H. Li, and X. C. Zeng, “Tri-wing graphene nano-paddle-wheel with a single-file metal joint: Formation of multi-planar tetracoordinated-carbon (ptC) strips,” J. Phys. Chem. C 116, 11378-11385 (2012).

H. Guo, Y. Zhao, N. Lu, E. Kan, X. C. Zeng, X. Wu, and J.L. Yang, “Tunable magnetism in a nonmetal-substituted ZnO monolayer: A first-principles study,” J. Phys. Chem. C 116 11336-11342 (2012).

Y. Zhao, X.J. Wu, J.L. Yang, and X.C. Zeng, “Oxidation of Two-dimensional Hexagonal Boron Nitride Monolayer: a first-principles Study,” PCCP 14, 5545-5550 (2012).

Z. Zhang, X.C. Zeng, and W.L. Guo, “Fluorinating Hexagonal Boron Nitride/Graphene Multilayers into Hybrid Diamond-like Nanofilms with Tunable Energy Gap,” J. Phys. Chem. C 115, 21678-21684 (2011).

M. Wu and X.C. Zeng, “Transition-Metal-Molecular Sandwich Nanowires as Magnetic On/Off Switch,” Appl. Phys. Lett. 99 , 053121 (2011).

Y. Zhao, X.J. Wu, J.L. Yang, and X.C. Zeng, “Ab initio theoretical study of non-covalent adsorption of aromatic molecules on boron nitride nanotubes,” Phys. Chem. Chem. Phys. 13, 11766-11772 (2011).

A. Dhotel, H. Li, L. Fernandez-Ballester, L. Delbreilh, B. Youssef, X.C. Zeng, and L. Tan, “Supramolecular Nanolayer Reconfiguration after Molecular Intercalation, ” J. Phys. Chem. C 115, 10351-10356 (2011).

[20 Citations] Y. Liu, X. Wu, Y. Zhao, X.C. Zeng, and J.L. Yang, “Half-Metallicity in Hybrid Graphene/Boron Nitride Nanoribbons with Dihydrogenated Edges, ” J. Phys. Chem. C 115, 9442-9450 (2011).

X.J. Wu, Z.L. Zhou, J.L. Yang, and X.C. Zeng, “Density-Functional Theory Studies of Step-Kinked Carbon Nanotubes,” J. Phys. Chem. C 115, 4235-4239 (2011).

Z. Zhang, W. Guo, and X.C. Zeng, “Tunable magnetism on Si(111)-(2 X 1) via chemisorption of graphene nanoribbons,” Phys. Rev. B 82, 235423 (2010).

Z.Q. Xie, X.N. He, W. Hu, T. Guillemet, J.B. Park, Y.S. Zhou, J. Bai, Y. Gao, X.C. Zeng, L. Jiang, and Y.F. Lu, “Excitations of Precursor Molecules by Different Laser Powers in Laser-assisted Growth of Diamond Films,” Cryst. Growth & Design 10, 4928-4933 (2010).

M. Wu, Z. Zhang, and X.C. Zeng, “Charge-Injection Induced Magnetism and Half Metallicity in Single-Layer Hexagonal Group III/V (BN, BP, AlN, AlP) Systems,” Appl. Phys. Lett. 97 , 093109 (2010).

G. Wu, J. Wang, X.C. Zeng, H. Hu, and F. Ding, “Controlling cross section of carbon nanotubes via selective hydrogenation,” J. Phys. Chem. C 114, 11753-11757 (2010).

Z. Zhang, X.C. Zeng, and W. Guo, “Homogeneous nanocables from double-walled boron-nitride nanotubes using first-principles calculations,” Phys. Rev. B 82 , 035412 (2010).

[22 Citations] G. Rojas, X. Chen, C. Bravo, J.-H. Kim, J.-S. Kim, J. Xiao, P.A. Dowben, Y. Gao, X.C. Zeng, W. Choe, and A. Enders, “Self-assembly and properties of nonmetalated tetraphenyl-porphyrin on metal substrates,” J. Phys. Chem. C 114, 9408-9415 (2010).

Z. Zhang, C. Chen, X.C. Zeng, and W. Guo “Tuning the magnetic and electronic properties of bilayer graphene nanoribbons on Si(001) by bias voltage,” Phys. Rev. B 81, 155428 (2010).

[44 Citations] M. Wu, X. Wu, and X.C. Zeng, “Exploration of Half Metallicity in Edge-Modified Graphene Nanoribbons,” J. Phys. Chem. C 114, 3937-3944 (2010).

[23 Citations] M. Wu, X. Wu, Y. Gao and X.C. Zeng, “Patterned Hydrogenation of Graphene: Magnetic Quantum Dot Array,” J. Phys. Chem. C 114, 139-142 (2010).

K. Yamato, L. Yuan, W. Feng, A.J. Helsel, A.R. Sanford, J. Zhu, J. Deng, X.C. Zeng and B. Gong, “Crescent oligoamides as hosts: conformation-dependent binding specificity,” Org. Biomol Chem. 7, 3643-3647 (2009).

[40 Citations] M. Wu, X. Wu, Y. Gao, and X.C. Zeng, “Materials Design of Half Metallic Graphene and Graphene Nanoribbons,” Appl. Phys. Lett. 94, 223111/1-3 (2009)

[24 Citations] L. Yang, L. Zhong, K. Yamato, X. Zhang, W. Feng, P. Deng, L. Yuan, X.C. Zeng, and Bing Gong, “Aromatic oligoamide macrocycles from the bimolecular coupling of folded oligomeric precursors,” New J. Chem. 33, 729-733 (2009).

[68 Citations] Er-Jun Kan, Xiaojun Wu, Zhenyu Li, X.C. Zeng, Jinlong Yang, and J.G. Hou, “Half-metallicity in hybrid BCN nanoribbons,” J. Chem. Phys. 129, 084712 (2008).

S. Hu, Z. Li, X.C. Zeng, and J.L. Yang, “Electronic structures of defective BN nanotubes under transverse electric fields,” J. Phys. Chem. C 112, 8424-8428 (2008).

[51 Citations] X. Wu, Y. Gao, and X.C. Zeng, “Hydrogen storage in pillared Li-dispersed boron carbide nanotubes,” J. Phys. Chem. C 112, 8458-8463 (2008).

X. Wang, Z. Huang, T. Wang, Y.W. Tang, and X.C. Zeng, “Structure and thermophysical properties of single-wall Si nanotubes,” Physica B 403, 2021-2028 (2008).

[74 Citations] W. An, X. Wu, and X.C. Zeng, “Adsorption of O₂, H₂, CO, NH₃ and NO₂ on ZnO Nanotube: A Density-functional Theory Study,” J. Phys. Chem. C 112, 5747-5755 (2008).

[45 Citations] W. An, X. Wu, J.L. Yang, and X.C. Zeng, “Adsorption and surface reactivity on single-walled boron nitride nanotube containing Stone-Wales defect,” J. Phys. Chem. C 111, 14105-14112 (2007).

F. Namavar, G. Wang, C.L. Cheung, J. Bai, R. Sabirianov, X.C. Zeng, W.N. Mei, J. Brewer, H. Haider, and K.L. Garvin, “Thermal stability of nanostructurally stabilized zirconium oxide,” Nanotechnology 18, 415702 (2007).

B. Yan,, G. Zhou, X.C. Zeng, J. Wu, B.-L. Gu, W. Duan, “Quantum confinement of crystalline silicon nanotubes with nonuniform wall thickness: Implication to modulation doping,” Appl. Phys. Lett. 91, 103107 (2007).

[27 Citations] Y. Gao and X.C. Zeng, “Ab initio Study of hydrogen adsorption on benzenoid linkers in metal-organic framework,” J. Phys: Condens. Matter 19, 386220 (2007).

J. Bai and X.C. Zeng, “Silicon Based Half Metal: Metal Encapsulated Silicon Nanotube,” Nano 2, 109-114 (2007).

W. An, X. Wu, and X.C. Zeng, “Effect of apical defects and doped atoms on field emission of boron nitride nanocones,” J. Phys. Chem. B 110, 16346-16352 (2006).

X. Wu and X.C. Zeng, “Adsorption of transition metal atoms on boron nitride nanotube: A density-functional study,” J. Chem. Phys. 125, 044711 (2006).

[55 Citations] X. Wu, J.L. Yang, and X.C. Zeng, “Adsorption of hydrogen molecules on the platinum-doped boron nitride nanotubes,” J. Chem. Phys. 125, 044704 (2006).

[32 Citations] J. Bai, C.-R. Su, R.D. Parra, X.C. Zeng, H. Tanaka, K. Koga, and J.-M. Li, ” Ab initio studies of quasi-one-dimensional pentagon and hexagon ice nanotubes ” J. Chem. Phys. (Communication) 118, 3913 (2003).

K. Koga and X.C. Zeng, ” Imaging Point Defects in Liquid Environment: A Model Study, ” Phys. Rev. B60, 14328 (1999).

 

Publications on Si Clusters (18)

[12 Citations] S. Yoo, N. Shao, and X.C. Zeng, “Structures and relative stability of medium and large-sized silicon clusters VI. Fullerene cage motifs for low-lying clusters Si₃₉, Si₄₀, Si₅₀, Si₆₀, Si₇₀ and Si₈₀,” J. Chem. Phys. 128, 104316 (2008).

[10 Citations] S. Yoo, N. Shao, C. Koehler, Th. Frauenheim, and X.C. Zeng, “Structures and relative stability of medium-sized silicon clusters V. Low-lying endohedral fullerene-like clusters Si₃₁-Si₄₀ and Si₄₅,” J. Chem. Phys. 124, 164311 (2006).

[45 Citations] S. Yoo and X.C. Zeng, “Structures and relative stability of medium-sized silicon clusters IV. Motif based low-lying clusters Si₂₁-Si₃₀,” J. Chem. Phys. 124, 054304 (2006).

[29 Citations] S. Yoo and X.C. Zeng, ” Structures and stability of medium-sized silicon clusters III. Reexamination of motif transition in growth pattern from Si₁₅ to Si₂₀,” J. Chem. Phys. 123, 164303 (2005).

[60 Citations] X.L. Zhu, X.C. Zeng, Y.A. Lei, and B. Pan, ” Structures and stability of medium silicon clusters II: Ab initio molecular orbital calculations of Si₁₂ – Si₂₀, ” J. Chem. Phys. 120, 8985 (2004).

[92 Citations] X. Zhu and X.C. Zeng, ” Structures and stabilities of small silicon clusters I: Ab initio molecular orbital calculations of Si₇ – Si₁₁ ” J. Chem. Phys. 118, 3558 (2003).

 

Y. Pei and X.C. Zeng, “Exohedral Silicon Fullerenes: Si₆₀Pn₆₀ and Si₈₀Pn₈₀ (Pn = P,As,Sb and Bi),” J. Clust. Sci. 22 , 343-354 (2011).

S. Yoo, N. Shao, and X.C. Zeng, “Reexamine structures and relative stability of medium-sized silicon clusters: Low-lying endohedral fullerene-like clusters Si₃₀ – Si₃₈,” Phys. Lett. A 373, 3757-3760 (2009).

N. Shao, S. Bulusu, and X.C. Zeng, “Search for lowest energy structure of Zintl dianion Si₁₂^2-, Ge₁₂^2-, and Sn₁₂^2-,” J. Chem. Phys. 128, 154326 (2008).

Y. Pei, Y. Gao, and X.C. Zeng, “Exohedral silicon fullerenes: Si_NPt_N/2 (20 < N < 60),” J. Chem. Phys. 127, 044704 (2007).

[45 Citations] J. Bai, L.-F. Cui, J.L. Wang, S. Yoo, X. Li, J. Jellinek, C. Koehler, Th. Frauenheim, L.S. Wang, and X.C. Zeng, “Structural Evolution of Anionic Silicon Clusters Si_N (20 < N < 45),” J. Phys. Chem. A 110, 908-912 (2006).

[70 Citations] S. Yoo and X.C. Zeng, ” Motif transition in growth patterns of small-to-medium sized silicon clusters, ” Angew. Chem. Int. Ed. 44, 1491-1495 (2005).

[21 Citations] J. Zhao, J.L. Wang, J. Jellinek, S. Yoo and X.C. Zeng, ” Stuffed fullerene structures for medium-sized silicon clusters, ” Euro. Phys. J. D 34, 35-37 (2005).

Y. Gao, C. Killblane, and X.C. Zeng, “Structures and Stabilities of Small Silicon Cluster: High-Level Ab initio Calculations of Si₆,” Computing Letters 1, 343-347 (2005).

[85 Citations] S. Yoo, J.J. Zhao, J.L. Wang, and X.C. Zeng, ” Endohedral silicon fullerenes Si_N (27 < N < 39), ” J. Am. Chem. Soc. 126, 13845-13849 (2004).

[50 Citations] S. Yoo, X.C. Zeng, X. Zhu, and J. Bai, ” Possible lowest-energy geometry of silicon cluster Si₂₁ and Si₂₅, ” J. Am. Chem. Soc. 125, 13318-13319 (2003).

[6 Citations] Y. Gao and X.C. Zeng, ” M₄@Si₂₈(M = Al, Ga, In): Metal-Encapsulated Tetrahedral Silicon Fullerene,” J. Chem. Phys. 123, 204325 (2005).

[47 Citations] S. Yoo and X.C. Zeng, ” Global geometry optimization of silicon clusters described by three empirical potentials,” J. Chem. Phys. 119, 1442 (2003).

 

Publications on Ag, Al, B, C, Ge, H₂O, Organic Molecule Clusters (40)

 

Z. D. Yang, R. Pal, G. L. Hoang, X. C. Zeng, and J. M. Takacs, “Mechanistic Insights into Carbonyl-Directed Rhodium-Catalyzed Hydroboration: ab Initio Study of a Cyclic γ,δ-Unsaturated Amide,” ACS Catal. 4, 763-773 (2014).

S. M. Smith, G. L. Hoang, R. Pal, M. O. Bani Khaled, L. S. W. Pelter, X. C. Zeng, and J. M. Takacs, “Y-Selective directed catalytic asymmetric hydroboration of 1,1-disubstituted alkenes,” Chem. Communications 48, 12180-12182 (2012).

T. Kaneko, T. Akimoto, K. Yasuoka, A. Mitsutake, and X.C. Zeng, “Size Dependent Phase Changes in Water Clusters,” J. Chem. Theory Comput. 7, 3083-3087 (2011). Top-10 Most Read Articles for Q3 2011 for JCTC (Nov. 10, 2011)

[30 Citations] S. Yoo, E. Apra, X.C. Zeng, and S. Xantheas, “High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H₂O)₁₆ and (H₂O)₁₇: A New Global Minimum for (H₂O)₁₆,” J. Phys. Chem. Lett. 1, 3122-3127 (2010).

[20 Citations] H. Li, N. Shao, B. Shang, L.-F. Yuan, J.L. Yang, and X.C. Zeng, “Icosahedral B₁₂-Containing Core-Shell Structures of B₈₀,” Chem. Communications 46, 3878-3880 (2010). ChemComm Hot Articles (June 04, 2010) .

[30 Citations] Y. Pei, W. An, K. Ito, P. Schleyer, and X.C. Zeng, “Planar Pentacoordinate Carbon in CAl₅⁺: A Global Minimum,” J. Am. Chem. Soc. 130, 10394-10400 (2008).

[43 Citations] Y. Pei and X.C. Zeng, “Probing the Planar Tetra-, Penta-, and Hexa-coordinate Carbon in Carbon-Boron Mixed Clusters,” J. Am. Chem. Soc. 130, 2580-2592 (2008).

T. Akimo, T. Kaneko, K. Yasuoka, and X. C. Zeng, “Homogeneous connectivity of potential energy network in a solidlike state of water cluster,” J. Chem. Phys. 138, 244301 (2013).

Z. Cheng, N.D. Urban, Y. Gao, W. Zhang, J. Deng, J. Zhu, X.C. Zeng, and B. Gong, “Covalent Reinforcement of Hydrogen-Bonded Discs into Stably Folded Helical Structures,” Org. Lett. 13, 4008-4011 (2011).

B. Shang, L.-F. Yuan, X.C. Zeng, and J.L. Yang, “Ab initio prediction of amorphous B₈₄,” J. Phys. Chem. A 114, 2245-2249 (2010).

X. Zhang, J.L. Wang, and X.C. Zeng, “Ab initio study of structural, electronic and magnetic properties of V_n(C₆₀)_m complexes,” J. Phys. Chem. A 113, 5406-5413 (2009).

Y. Gao, N. Shao and X.C. Zeng, “Medium-Sized Double Magic Metal Clusters: Al@Cu₅₄^– and Al@Ag₅₄^–,” J. Chem. Phys. 129, 084703 (2008).

C. Killblane, Y. Gao, N. Shao, and X.C. Zeng “Search for Lowest-Energy Nonclassical Fullerenes III: C₂₂,” J. Phys. Chem. A 113, 8839-8844 (2009).

[18 Citations] W. An, N. Shao, S. Bulusu, and X.C. Zeng, “Ab initio calculation of carbon clusters II: Relative stabilities of fullerene and non-fullerene C₂₄” J. Chem. Phys. 128, 084301-1/9 (2008).

G. Li, R.F. Sabirianov, J. Lu, X.C. Zeng, and W.N. Mei, “Electronic and magnetic properties of endohedrally doped fullerene Mn@C₆₀: A total energy study,” J. Chem. Phys. 128, 074304-1/6 (2008).

R. Pal, L.-F. Cui, S. Bulusu, H.-J. Zhai, L.S. Wang, X.C. Zeng, “Probing the electronic and structural properties of doped aluminum clusters: MAl₁₂^– (M = Li, Cu, and Au),” J. Chem. Phys. 128, 024305-1/8 (2008).

[21 Citations] N. Shao, Y. Gao, and X.C. Zeng, “Search for Lowest-Energy Fullerenes II: C₃₈ to C₈₀ and C₁₁₂ to C₁₂₀,” J. Phys. Chem. C 111, 17671-17677 (2007).

R. Sabirianov, W.-N. Mei, J.Lu, Y Gao, X.C. Zeng, R. Bolskar, P. Jeppson, N. Wu, A. Caruso, P. Dowben “Correlation effects and electronic structure of Gd@C₆₀,” J. Phys.: Condensed Matter 19, 082201 (2007).

[23 Citations] J. Lu, R.F. Sabirianov, W.N. Mei, Y. Gao, C. Duan, and X.C. Zeng, “Structural and Magnetic Properties of Gd₃N@C₈₀,” J. Phys. Chem B 110, 23637-23640 (2006).

[43 Citations] S. Bulusu, S. Yoo, E. Apra, S. Xantheas and X.C. Zeng, ” The lowest-energy structures of water clusters (H₂O)₁₁ and (H₂O)₁₃,” J. Phys. Chem. A 110, 11781-11784 (2006).

[12 Citations] N. Shao, Y. Gao, S. Yoo, W. An and X.C. Zeng, ” Search for lowest-energy fullerenes: C₉₈ to C₁₁₀,” J. Phys. Chem. A 110, 7672-7676 (2006).

[12 Citations] J. Lu, W.N. Mei, Y. Gao, X.C. Zeng, M. Jing, G. Li, R. Sabirianov, Z. Gao, L. You, J. Xu, D. Yu, and H. Ye, ” Structural and electronic properties of Gd@C₆₀: All-electron relativistic total-energy study,” Chem. Phys. Lett. 425, 82-84 (2006).

[15 Citations] S. Yoo and X.C. Zeng, ” Search for global-minimum geometries of medium-sized germanium clusters. II. Motif-based low-lying clusters Ge₂₁-Ge₂₉,” J. Chem. Phys. 124, 184309 (2006).

[36 Citations] W. An, S. Bulusu, Y. Gao, and X.C. Zeng, ” Relative stability of planar versus double-ring tubular isomers of neutral and anionic boron cluster B₂₀ and B₂₀^–,” J. Chem. Phys. 124, 154310 (2006).

[7 Citations] K. Park, M.R. Pederson, L.L. Boyer, W.N. Mei, R.F. Sabirianov, X.C. Zeng, S. Bulusu, S. Curran, J. Dewald, E. Day, S. Adenwalla, M. Diaz, L.G. Rosa, S. Balaz, and P.A. Dowben, “Electronic structure and vibrational spectra of B₁₀C₂ based clusters and films,” Phys. Rev. B 73, 035109 (2006).

[45 Citations] A.M. Zhang, Y.H. Han, K. Yamato, X.C. Zeng, and B. Gong, ” Aromatic Oligoureas: Enforced folding and assisted cyclization,” Org. Lett. 8, , 803-806 (2006).

[31 Citations] W. An, Y. Gao, S. Bulusu, and X.C. Zeng, ” Ab initio calculation of bowl, cage and ring isomers of C₂₀ and C₂₀^–, ” J. Chem. Phys. 122, 204109 (2005).

[20 Citations] S. Bulusu, S. Yoo, and X.C. Zeng, ” Search for global minimum geometries for medium sized germanium clusters: Ge₁₂-Ge₂₀, ” J. Chem. Phys. 122, 164305 (2005).

[13 Citations] R.D. Parra, S. Bulusu, and X.C. Zeng, ” Cooperative effects in two-dimensional ring-like networks of three-center hydrogen bonding interactions, ” J. Chem. Phys. 122, 184325 (2005).

[42 Citations] X.W. Yang, A.L. Brown, M. Furukawa, S. Li, W.E. Gardinier, E.J. Bukowski, F.V. Bright, C. Zheng, X.C. Zeng and B. Gong, ” A new strategy for folding oligo(m-phenylene ethynylenes) ” Chem. Commun., 56-57 (2003).

[43 Citations] R.D. Parra, S. Bulusu and X.C. Zeng, ” Cooperative effects in one-dimensional chains of three-center hydrogen bonding interactions, ” J. Chem. Phys. 118, 3499 (2003).

[71 Citations] R.D. Parra, H. Zeng, J. Zhu, C. Zheng, X.C. Zeng, and B. Gong, ” Stable Three-Center Hydrogen Bonding in a Partially Rigidified Structure, ” Chem. Eur. J. 7, 4352 (2001).

[41 Citations] R.D. Parra, B. Gong, and X.C. Zeng, “Energetics and Cooperativity in Three-Center Hydrogen Bonding Interactions: II. Intramolecular Hydrogen Bonding Systems, ” J. Chem. Phys. 115, 6036 (2001).

[27 Citations] R.D. Parra, M. Furukawa, B. Gong, and X.C. Zeng, ” Energetics and Cooperativity in Three-Center Hydrogen Bonding Interactions: I. Diacetamide-X Dimers, (X=HCN, CH₃OH), ” J. Chem. Phys. 115, 6030 (2001).

R.D. Parra and X.C. Zeng, ” Basis set effects on the intermolecular interaction of the CF4-CF4 system, ” J. Mol. Struct. (Theochem) 503, 213 (2000).

[32 Citations] R. Parra and X.C. Zeng, ” Hydrogen bonding and cooperative effects in mixed dimers and trimers of methanol and trifluoromethanol. An ab initio study, ” J. Chem. Phys. 110, 6329 (1999).

[13 Citations] H. Tanaka, R. Yamamoto, K. Koga, and X.C. Zeng, ” Can thin disk-like ice clusters be more stable than compact droplet-like ice cluster? ” Chem. Phys. Lett. 304, 378 (1999).

[19 Citations] R.D. Parra and X.C. Zeng, ” Rotational Barrier for 1,1-Difluoroethane, 1,1,1,2-Tetrafluoroethane, Pentafluoroethane and Hexafluoroethane: A Density Functional and Ab Initio Molecular Orbital Study, ” J. Phys. Chem. A 102, 654 (1998).

W.E. Doering, R.D. Parra, and X.C. Zeng, ” Cooperativity Effects in Cyclic Trifluoromethanol Trimer: An Ab Initio Study, ” J. Mol. Struct. (Theochem) 431, 119 (1998).

 

Publications on Liquids/Solids/Interfaces/Nucleation/Phase Transition (102)

W.-H. Zhao, L. Wang, J. Bai, L.-F. Yuan, J. L. Yang, and X. C. Zeng, “Highly Confined Water: Two-Dimensional Ice, Amorphous Ice, and Clathrate Hydrates,” Acc. Chem. Res. 47, 2505-2513 (2014).

Z. Q. Xie, J. Bai, Y. S. Zhou, Y. Gao, J. Park, T. Guillemet, L. Jiang, X. C. Zeng, and Y. F. Lu, “Control of crystallographic orientation in diamond synthesis through laser resonant vibrational excitation of precursor molecules,” Sci. Rep. 3, 4581 (2014).

W.-H. Zhao, J. Bai, L.-F. Yuan, J. L. Yang, and X. C. Zeng, “Ferroelectric hexagonal and rhombic monolayer ice phases,” Chem. Sci. 5, 1757-1764 (2014).

C. Zhu, H. Li, X. C. Zeng, E. G. Wang, and S. Meng, “Quantized Water Transport: Ideal Desalination through Graphyne-4 Membrane,” Sci. Rep. 3 , 3163 (2013).

Z. Chen, G. Wang, Z. Xu, H. Li, A. Dhotel, X. C. Zeng, B. Chen, J.-M. Saiter, and L. Tan, “Metal-Organic Frameworks Capable of Healing at Low Temperatures,” Adv. Mater. 25, 6106-6111 (2013). Back Cover, Nov. 13, 2013

Y. Zhao, H. Li, and X. C. Zeng, “First-principles molecular dynamics simulation of atmospherically relevant anion solvation in supercooled water droplet,” J. Am. Chem. Soc. 135 , 15549-15558 (2013).

N. Arai, K. Yasuok, and X. C. Zeng, “A vesicle cell under collision with a Janus or homogeneous nanoparticle: translocation dynamics and late-stage morphology,” Nanoscale 5, 9089-9100 (2013).

N. Arai, K. Yasuoka, T. Koishi, T. Ebisuzaki, and X. C. Zeng, “Understanding Molecular Motor Walking along a Microtubule: A Themosensitive Asymmetric Brownian Motor Driven by Bubble Formation,” J. Am. Chem. Soc. 135, 8616-8624 (2013).

T. Kaneko, J. Bai, K. Yasuoka, A. Mitsutake, and X. C. Zeng, “New Computational Approach to Determine LiquidSolid Phase Equilibria of Water Confined to Slit Nanopores,” J. Chem. Theory Comput. 9, 3299-3310 (2013).

T. Koishi, K. Yasuoka, S. Y. Willow, S. Fujikawa, and X. C. Zeng, “Molecular Insight into Different Denaturing Efficiency of Urea, Guanidinium, and Methanol: A Comparative Simulation Study,” J. Chem. Theory Comput. 9 , 2540-2551 (2013). Cover in Journal of Chemical Theory and Computation, June 11, 2013

C. Zhu, H. Li, Y. Huang, X. C. Zeng, and M. Sheng, “Microscopic Insight into Surface Wetting: Relations between Interfacial Water S tructure and the Underlying Lattice Constant,” Phys. Rev. Lett. 110, 126101 (2013).

H. Li and X. C. Zeng, “Two Dimensional Epitaxial Water Adlayer on Mica with Graphene Coating: An ab Initio Molecular Dynamics Study,” J. Chem. Theory Comput. 8, 3034-3043 (2012). Cover in Journal of Chemical Theory and Computation, September 11, 2012

W-H. Zhao, B. Shang, S.-P. Du, L.-F. Yuan, J. L. Yang, X. C. Zeng, “Highly selective adsorption of methanol in carbon nanotubes immersed in methanol-water solution,” J. Chem. Phys. 137 , 034501 (2012). Cover in Journal of Chemical Physics, July 21, 2012;Top 20 Most Read JCP Articles in July, 2012

Z.G. Chen, Z.P. Xu, M. Zhang, Y. Zhou, M. Liu, T. Patten, G.-Y. Liu, X.C. Zeng, and L. Tan, “Two-Dimensional Crystallization of Hexagonal Bilayer with Moire Patterns,” J. Phys. Chem. B 116 , 4363-4369 (2012). Cover in Journal of Physical Chemistry B, April 12, 2012.

R.L. Zhou and X.C. Zeng, “Polymorphic phases of sp³-hybridized carbon under cold compression,” J. Am. Chem. Soc. 134 , 7530-7538 (2012).

H. Li and X.C. Zeng, “Wetting and Interfacial Properties of Water Nanodroplets in Contact with Graphene and Monolayer Boron Nitride Sheets,” ACS Nano 6 , 2401-2409 (2012).

T. Koishi, K. Yasuoka, S. Fujikawa, and X.C. Zeng, “Measurement of Contact-Angle Hysteresis for Droplets on Nanopillared Surface and in the Cassie and Wenzel States: A Molecular Dynamics Simulation Study,” ACS Nano 5 , 6834-6842 (2011).

T. Koishi, K. Yasuoka, X.C. Zeng, and S. Fujikawa, “Molecular dynamics simulations of urea-water binary droplets on flat and pillared hydrophobic surfaces,” Faraday Discussions 146, 185-193 (2010).

J. Wang and X.C. Zeng, (Review Article) “Computer Simulation of Liquid-Vapor Interfacial Tension: Lennard-Jones Fluid and Water Revisited,” J. Theor. Comput. Chem. 8, 733-763 (2009).

[24 Citations] P. Apte and X.C. Zeng, “Anisotropy of crystal-melt interfacial free energy of silicon by simulation,” Appl. Phys. Lett. 92, 221903 (2008).

[25 Citations] Y.A. Lei, T. Bykov, S. Yoo, and X.C. Zeng, “The Tolman Length: Is it Positive or Negative? ” J. Am. Chem. Soc. 127, 15346-15347 (2005).

[12 Citations] L.G. Rosaa, J. Xiao, Y.B. Losovyj, Y. Gao, I.N. Yakovkin, X.C. Zeng, and P.A. Dowben, “Single crystal ice grown on the surface of the ferroelectric polymer poly(vinylidene fluoride) (70%) and trifluoroethylene (30%),” J. Am. Chem. Soc. 127, 17261-17265 (2005).

[50 Citations] T. Koishi, S. Yoo, K. Yasuoka, X.C. Zeng, T. Narumi, R. Susukita, A. Kawai, H. Furusawa, A. Suenaga, N. Okimoto, N. Futatsugi, and T. Ebisuzaki, “Nanoscale hydrophobic interaction and nanobubble nucleation, ” Phys. Rev. Lett. 93, 185701/1-4 (2004).

[9 Citations] V.B. Warshavsky and X.C. Zeng, ” Effect of an electric field on the surface tension of a dipolar-quadrupolar fluid and its implication for sign preference in droplet nucleation, ” Phys. Rev. Lett. 89, 246104 (2002).

[33 Citations] K.J. Oh, G.T. Gao, and X.C. Zeng, ” Nucleation of Water and Methanol Droplet on Cation and Anion: The Sign Preference, ” Phys. Rev. Lett. 86, 5080 (2001).

 

S. Chen, H. Li, P. Cao, and X. C. Zeng, “Understanding Liquid-Solid-Like Behavior of Tetrahydrofuran Adlayers at Room Temperature between Graphene and Mica: A Born-Oppenheimer Molecular Dynamics Study,” J. Phys. Chem. C 117, 21894-21900 (2013).

V. B. Warshavsky and X. C. Zeng, “Fundamental measure density functional theory study of liquid-vapor interface of dipolar and quadrupolar fluids,” J. Chem. Phys. 139, 134502 (2013).

J. Wang, P. A. Apte, J. R. Morris, and X. C. Zeng, “Freezing point and solid-liquid interfacial free energy of Stockmayer dipolar fluids: A molecular dynamics simulation study,” J. Chem. Phys. 139, 114705 (2013).

N. Arai, K. Yasuoka, and X. C. Zeng, ” Phase diagrams of confined solutions of dimyristoylphosphatidylcholine (DMPC) lipid and cholesterol in nanotubes,” Microfluid. Nanofluid. 14, 995-1010 (2013).

T. Kaneko, K. Yasuoka, and X.C. Zeng, “Liquid-solid phase transitions of Lennard-Jones particles confined to slit pores: Towards the construction of temperature-pressure-slit width phase diagram,” Mol. Simulation 38 , 373-377 (2012).

N. Arai, K. Yasuoka, and X.C. Zeng, “Nanochannel with Uniform and Janus Surfaces: Shear Thinning and Thickening in Surfactant Solution,” Langmuir 28 , 2866-2872 (2012).

Y. Pei and X.C. Zeng, “Elastic Properties of Poly(vinyldene fluoride) (PVDF) Crystals: A Density Functional Theory Study,” J. Appl. Phys. 109, 093514 (2011).

C. Wang, R. Feng, D.J. Diestler, and X.C. Zeng, “Atomistic modeling of the tensile behavior of monoclinic ZrO₂ bicrystal,” J. Appl. Phys. 108, 013527 (2010).

S. Yoo, S.S. Xantheas, and X.C. Zeng, “The melting temperature of bulk silicon from ab initio molecular dynamics simulations,” Chem. Phys. Lett. 481, 88-90 (2009).

Y. Pei, J. Ma, and X.C. Zeng, “Effects of Radical Site Location and Surface Doping on the Radical Chain-Reaction on the H-Si(100)-(2×1): A Density Functional Theory Study,” J. Phys. Chem. C 112, 16078-16086 (2008).

Z. Li, X. Zhang, L. Zhang, X.C. Zeng, J. Hu, and H. Fang, “Analysis of the gas states at a liquid/solid interface based on interactioins at the microscopic level,” J. Phys. Chem. B 111, 9325-9329 (2007).

J. Wang, Y.W. Tang, and X.C. Zeng, “Solid-Liquid Interfacial Free Energy of Water: A Molecular Dynamics Simulation Study,” J. Chem. Theory Comput. 3, 1494-1498 (2007).

K. Yasuoka and X.C. Zeng, “Molecular dynamics of homogeneous nucleation in the vapor phase of Lennard-Jones. III. Effect of carrier gas pressure,” J. Chem. Phys. 126, 124320 (2007).

T.V. Bykov and X.C. Zeng, “Homogeneous nucleation at high supersaturation and heterogeneous nucleation on microscopic wettable particles: A hybrid thermodynamic/density-functional theory,” J. Chem. Phys. 125, 144515 (2006).

D.J. Diestler, H. Zhou, R. Feng, and X.C. Zeng, “Hybrid atomistic-coarse-grained treatment of multiscale processes in heterogeneous materials: A self-consistent-field approach,” J. Chem. Phys. 125, 064705 (2006).

Y.W. Tang, J. Wang, and X.C. Zeng, ” Molecular simulations of solid-liquid interfacial tension of silicon,” J. Chem. Phys. 124, 236103 (2006).

[21 Citations] T. Koishi, K. Yasuoka, T. Ebisuzaki, S. Yoo, and X.C. Zeng, ” Large-scale Molecular Dynamics Simulation of Nanoscale Hydrophobic Interaction and Nanobubble Formation,” J. Chem. Phys. 123, 204707 (2005).

H. Zhou, R. Feng, D.J. Diestler, and X.C. Zeng, ” Coarse-grained free-energy-functional treatment of quasistatic multi-scale processes in heterogeneous materials,” J. Chem. Phys. 123, 164109 (2005).

Z.-B. Wu, D.J. Diestler, and X.C. Zeng, ” Multiscale treatment of thin-film lubrication,” Mol. Simulation 31, 811-815 (2005).

[38 Citations] J. Wang, S. Yoo, J. Bai, J.R. Morris, and X.C. Zeng, ” Melting Temperature of Ice I_h calculated from coexisting solid-liquid phases, ” J. Chem. Phys. 123, 036101 (2005).

D.J. Diestler, Z.-B. Wu, and X.C. Zeng, ” An extension of the quasicontinuum treatment of multiscale solid systems to nonzero temperature, ” J. Chem. Phys. 121, 9279 (2004).

Z.-B. Wu, D.J. Diestler, and X.C. Zeng, ” Hybrid atomistic-coarse-grained treatment of thin-film lubrication. II, ” J. Chem. Phys. 121, 8029 (2004).

Z.-B. Wu, D.J. Diestler, R. Feng, and X.C. Zeng, ” Hybrid atomistic-coarse-grained treatment of thin-film lubrication. I, ” J. Chem. Phys. 120, 6744 (2004).

V.B. Warshavsky and X.C. Zeng, ” Effects of external electric field on the bulk and interfacial properties of weakly dipolar fluid in slab-shaped and sphere-shaped system, ” Phys. Rev. E 68, 051203 (2003).

[15 Citations] Z.-B. Wu, D.J. Diestler, R. Feng, and X.C. Zeng, ” Coarse-graining description of solid systems at nonzero temperature, ” J. Chem. Phys. 119, 8013 (2003).

[24 Citations] S. Yoo, Y.A. Lei, and X.C. Zeng, ” Effect of polarizability of halide anions on the ionic solvation in water clusters, ” J. Chem. Phys. 119, 6083 (2003).

V.B. Warshavsky and X.C. Zeng, ” Bulk and interfacial properties of dipolar-quadrupolar fluid in a uniform electric field: A density-functional approach, ” Phys. Rev. E 68, 011203 (2003).

[12 Citations] J. Slovak, H. Tanaka, K. Koga, and X.C. Zeng ” Computer simulation of bilayer ice: structures and thermodynamics ” Physica A 319, 163 (2003).

J. Bai, X.C. Zeng, K. Koga, and H. Tanaka, ” Formation of quasi-two-dimensional bilayer ice in hydrophobic slit: A possible candidate for ice XIII?, ” Molecular Simulation 29, 619 (2003).

S. Yoo and X.C. Zeng, ” Monte Carlo simulation of vapor-liquid binodal of water ” J. Chem. Phys. 117, 9518 (2002).

V.B. Warshavsky and X.C. Zeng, ” Bulk and interfacial properties of quadrupolar fluids, ” J. Chem. Phys. 117, 3982 (2002).

[25 Citations] T.V. Bykov and X.C. Zeng, ” Heterogeneous nucleation on mesoscopic wettable particles: A hybrid thermodynamic/density-functional theory, ” J. Chem. Phys. 117, 1851 (2002).

[15 Citations] T.V. Bykov and X.C. Zeng, ” Statistical mechanics of surface tension and the Tolman length for dipolar fluid, ” J. Phys. Chem. B 105, 11586 (2001).

[10 Citations] S. Yoo, K.J. Oh, and X.C. Zeng, ” Monte Carlo simulation of vapor-liquid homogeneous binary nucleation: Mutual enhancement of nucleation in a partially miscible system, ” J. Chem. Phys. 115, 8518 (2001).

[10 Citations] K. T. Kholmurodov, K. Yasuoka, and X.C. Zeng, ” Molecular dynamics simulation of supersaturated vapor nucleation in slit pore. II. Thermostatted atomic-wall model, ” J. Chem. Phys. 114, 9578 (2001).

D.J. Diestler, G.T. Gao, and X.C. Zeng, ” Role of hysteresis in the molecular picture of friction, ” Phys. Chem. Chem. Phys. 3, 1175 (2001).

[10 Citations] K.J. Oh and X.C. Zeng, ” Effect of carrier-gas pressure on barrier to nucleation: Monte Carlo simulation of water/nitrogen system, ” J. Chem. Phys. 114, 2681 (2001).

V.B. Warshavsky, T.V. Bykov, and X.C. Zeng, ” Effects of external electric field on the interfacial properties of weakly dipolar fluid, ” J. Chem. Phys. 114, 504 (2001).

J. Slovak, and H. Tanaka, K. Koga, and X.C. Zeng, ” Computer Simulation of Water-Ice Transition in Hydrophobic Nanopores, ” Physica A 292, 87 (2001).

G.T. Gao, X.C. Zeng, and D.J. Diestler, ” Nonlinear effects of physisorption on static friction, ” J. Chem. Phys. 113, 11293 (2000).

G.T. Gao and X.C. Zeng, ” Freezing transition of strongly dipolar fluid, ” Phys. Rev. E61, R2188 (2000).

[34 Citations] K. Yasuoka, G.T. Gao, and X.C. Zeng, ” Molecular Dynamics Simulation of Supersaturated Vapor Nucleation in Slit Pore, ” J. Chem. Phys. 112, 4279 (2000).

[26 Citations] G.T. Gao, K.J. Oh, and X.C. Zeng, ” Effect of uniform electric field on homogeneous vapor-liquid nucleation and phase equilibria: II. SPC/E water, ” J. Chem. Phys. 110, 2533 (1999).

[23 Citations] T. Bykov and X.C. Zeng, ” A patching model for the surface tension and the Tolman length, ” J. Chem. Phys. 111, 3705 (1999).

[21 Citations] J. Slovaka, K. Koga, H. Tanaka, and X.C. Zeng, ” Confined Water in Hydrophobic Nanopores: Dynamics of Freezing into Bilayer Ice, ” Phys. Rev. E60, 5833 (1999).

K. Kiyohara, K.J. Oh, X.C. Zeng, and K. Ohta, ” The boundary condition in the Gibbs ensemble simulation of the Stockmayer fluids under an applied field, ” Mol. Simulation v23, 95 (1999).

[16 Citations] T. Bykov and X.C. Zeng, ” A patching model for surface tension of spherical droplet and Tolman length. II, ” J. Chem. Phys. 111, 10602 (1999).

[14 Citations] R. Yamamoto and X.C. Zeng, “Molecular dynamics study of a phase-separating fluid mixture under shear flow, ” Phys. Rev. E59, 3223 (1999).

K.J. Oh, G.T. Gao, and X.C. Zeng, “The effect of a uniform electric field on homogeneous vapor-liquid nucleation in a dipolar fluid: I. Stockmayer fluid, ” J. Chem. Phys. 109, 8435 (1998).

K. Koga, X.C. Zeng and D.J. Diestler, “Statistical Thermodynamic Treatment of the AFM Tip in Liquid, ” Proceedings of the NSF/AFOSR/ASME Workshop on Tribology Issues and Opportunities in MEMS, edited by B. Bhushan (Kluwer Academic, Dordrecht, 1998) p. 313-323.

[21 Citations] K. Koga, X.C. Zeng and H. Tanaka, ” Effects of Confinement on the Phase Behavior of Supercooled Water, ” Chem. Phys. Lett. 285, 278 (1998).

K.J. Oh and X.C. Zeng, ” Contribution of the center of mass fluctuation of a liquid cluster to the free energy: A Monte Carlo simulation study, ” J. Chem. Phys. 108, 4683 (1998).

D.J. Diestler, E. Rajasekaran, and X.C. Zeng, “Static Frictional Forces at Crystalline Interfaces,” J. Phys. Chem. B 101, 4992 (1997).

[17 Citations] K.J. Oh, X.C. Zeng, and H. Reiss, ” Toward a Molecular Theory of Vapor-phase Nucleation: V. Self-consistency in the Decoupled Dimer Limit, ” J. Chem. Phys. 107, 1242 (1997).

K. Koga, X.C. Zeng, and H. Tanaka, “Solvent-Induced Interactions Between Hydrophobic and Hydrophilic Polyatomic Sheets in Water and Non-polar Solvent,” J. Chem. Phys. , 106, 9781 (1997).

[9 Citations] G.T. Gao, J.B. Woller, X.C. Zeng, and W. Wang, “Vapor-liquid equilibria of binary mixtures containing dipolar molecules,” J. Phys: Condens. Matter 9, 3349 (1997).

[11 Citations] M. Gibson, D. Swanson, C. Eckhardt, and X.C. Zeng, “Monte Carlo Simulation of the Solid to Super Liquid Phase Transition of Langmuir Monolayers II: Characteristics of Phase Transition,” J. Chem. Phys. 106, 1961 (1997).

Gao, G.T., Woller, J.B., Zeng, X.C., and Wang, W., “Solute-Solvent Size Ratio Dependence of the Solute Residual Chemical Potential in Subcritical Solvents,” Mol. Phys. 90, 141 (1997).

[11 Citations] X.C. Zeng, “Gas-liquid nucleation in two-dimensional fluids,” J. Chem. Phys. 104 , 2699-2704 (1996).

[19 Citations] H. Tanaka, J.W. Shen, K. Nakanishi, and X.C. Zeng, ” Integral-equation and Monte-Carlo simulation studies of clusters in infinitely dilute supercritical solutions, ” Chem. Phys. Lett. 239, 168-172 (1995).

[16 Citations] X.C. Zeng and D.W. Oxtoby, ” Mapping of a solid into an effective liquid, ” Phys. Rev. A 41, 7094-7096 (1990).

[28 Citations] X.C. Zeng, P.M. Hui, D.J. Bergman and D. Stroud, ” Correlation and Clustering in the Optical Properties of Composites: A Numerical Study,” Phys. Rev. B 39, 13224 (1989).

 

20 Other Most Cited Publications on Liquids/Solids/Interfaces/Nucleation/Phase Transition

[252 Citations] X.C. Zeng and D.W. Oxtoby, “Gas-liquid Nucleation in Lennard-Jones Fluids,” J. Chem. Phys. 94, 4472 (1991).

[251 Citations] X.C. Zeng, D.J. Bergman, P.M. Hui and D. Stroud, “Effective Medium Theory for Weakly Nonlinear Composites,” Phys. Rev. B 38, 10970 (1988).

[83 Citations] K. Koga, X.C. Zeng and A.K. Shchekin, “Validity of Tolman’s equation: How large should a droplet be?” J. Chem. Phys. 109, 4063 (1998).

[80 Citations] G.T. Gao, X.C. Zeng, and H. Tanaka, “The melting temperature of proton-disordered hexagonal ice: A computer simulation of TIP4P model of water,” J. Chem. Phys. 112, 8534-8538 (2000).

[73 Citations] X.C. Zeng and D.W. Oxtoby, “Binary Homogeneous Nucleation Theory for the Gas-Liquid Transition: A Nonclassical Approach,” J. Chem. Phys. 95, 5940 (1991).

[60 Citations] X.H. Zhang, X. Zhang, J. Sun, Z. Zhang, G. Li, H. Fang, X. Xiao, X.C. Zeng, and J. Hu, “Detection of Novel States at the Highly Oriented Pyrolytic Graphite-Water Interface, ” Langmuir 23, 1778-1783 (2007).

[55 Citations] K. Koga, G.T. Gao, H. Tanaka, and X.C. Zeng, ” How does water freeze inside carbon nanotubes? ” Physica A 314, 462 (2002).

[53 Citations] W.H. Shih, Z.Q. Wang, X.C. Zeng and D. Stroud, “Ginzburg-Landau Theory for the Solid-Liquid Interface of bcc Elements,” Phys. Rev. A 35, 2611 (1987).

[50 Citations] K. Koga, R.D. Parra, H. Tanaka, and X.C. Zeng, “Ice nanotube: What does the unit cell look like?, ” J. Chem. Phys. 113, 5037 (2000).

[50 Citations] Y. Koyama, H. Tanaka, G. Gao, and X.C. Zeng, “Melting points and thermal expansivities of proton-disordered hexagonal ice with several model potentials, ” J. Chem. Phys. 121, 7926 (2004).

[47 Citations] G.T. Gao, X.C. Zeng, and W.C. Wang “Vapor-liquid Coexistence of Quasi-two-dimensional Stockmayer Fluids,” J. Chem. Phys. 106, 3311 (1997).

[46 Citations] X.C. Zeng, P.M. Hui, D.J. Bergman, and D. Stroud, “Mean Field Theory for Weakly-Nonlinear Composites, ” Physica A 157, 192-197 (1989).

[46 Citations] K.J. Oh and X.C. Zeng, “Formation free energy of clusters in vapor-liquid nucleation: A Monte Carlo simulation study,” J. Chem. Phys. 110, 4471 (1999).

[44 Citations] S. Yoo, X.C. Zeng, and J.R. Morris, “The melting lines of model silicon calculated from coexisting solid-liquid phases,” J. Chem. Phys 120, 1654 (2004).

[42 Citations] X.C. Zeng and D.W. Oxtoby, “Applications of Modified Weighted Density Functional Theory: Freezing of Simple Liquids,” J. Chem. Phys. 93, 2692 (1990).

[39 Citations] K. Koga and X.C. Zeng, “Thermodynamic Expansion of Nucleation Free-Energy Barrier and Size of Critical Nucleus around the Vapor-Liquid Coexistence State,” J. Chem. Phys. 110, 3466 (1999).

[38 Citations] X.C. Zeng and D.W. Oxtoby, “Density Functional Theory for Freezing of a Binary Hard Sphere Liquid,” J. Chem. Phys. 93, 4357 (1990).

[38 Citations] K.J. Oh and X.C. Zeng, “A small system ensemble Monte Carlo simulation of supersaturated vapor: Evaluation of barrier to nucleation,” J. Chem. Phys. 112, 294 (2000).

[36 Citations] X.C. Zeng, P.M. Hui and D. Stroud, “Numerical Study of Optical Absorption in Two Dimensional Metal-insulator and Normal-superconductor Composites,” Phys. Rev. B 39, 1063 (1989).

[31 Citations] X.C. Zeng, D. Kivelson, and G. Tarjus, “Reexamination of the depolarized-light-scattering spectra of glass-forming liquids,” Phys. Rev. E 50, 1711-1716 (1994).
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