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Xiao Cheng Zeng - Publications

Affiliations: 
Chemistry The University of Nebraska - Lincoln, Lincoln, NE 
Area:
Computational material science
Website:
http://chem.unl.edu/xiao-cheng-zeng
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376 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Li L, Wang X, Yan Y, Francisco JS, Zhang J, Zeng XC, Zhong J. Resolving Temperature-Dependent Hydrate Nucleation Pathway: The Role of "Transition Layer". Journal of the American Chemical Society. PMID 37874937 DOI: 10.1021/jacs.3c08246  0.375
2023 Gao Y, Li S, Zeng XC, Wu M. Exploitation of mixed-valency chemistry for designing a monolayer with double ferroelectricity and triferroic couplings. Nanoscale. 15: 13567-13573. PMID 37565465 DOI: 10.1039/d3nr02216a  0.459
2023 Ji Q, Wu Y, Gao X, Zhang T, Zhou Y, Zhang Y, Ju MG, Wang J, Zeng XC. Defective Organic Cations and Their in-Framework Dynamics on Properties of ASnI3 (A = FA or MA) Perovskites: Why FA Yield Higher Photovoltaic Performance than MA. Angewandte Chemie (International Ed. in English). e202213386. PMID 36867355 DOI: 10.1002/anie.202213386  0.423
2022 Zhong J, Li L, Kumar M, Zeng XC, Zhang J, Francisco JS. Solvation and Hydrolysis Reaction of Isocyanic Acid at the Air-Water Interface: A Computational Study. Journal of the American Chemical Society. PMID 35290046 DOI: 10.1021/jacs.1c10703  0.391
2022 Deibert D, Khetrapal NS, Zeng XC. Large-Sized Au Core-Shell Clusters ( = 61-66): Enduring Structure of the Icosahedral Au Core. The Journal of Physical Chemistry Letters. 1389-1397. PMID 35113571 DOI: 10.1021/acs.jpclett.1c04177  0.718
2021 Francisco JS, Li H, Wang X, Zhong J, Chu B, Ma Q, Zeng XC, He H. Mechanistic study of the aqueous reaction of organic peroxides with HSO3- on the surface of a water droplet. Angewandte Chemie (International Ed. in English). PMID 34309159 DOI: 10.1002/anie.202105416  0.358
2021 Khetrapal NS, Deibert D, Pal R, Cheung LF, Wang LS, Zeng XC. How O-Binding Affects Structural Evolution of Medium Even-Sized Gold Clusters Au ( = 20-34). The Journal of Physical Chemistry Letters. 3560-3570. PMID 33819049 DOI: 10.1021/acs.jpclett.1c00546  0.789
2020 Li L, Zhong J, Yan Y, Zhang J, Xu J, Francisco JS, Zeng XC. Unraveling nucleation pathway in methane clathrate formation. Proceedings of the National Academy of Sciences of the United States of America. PMID 32958648 DOI: 10.1073/Pnas.2011755117  0.451
2020 Yang Q, Wu M, Zeng XC. Constructing Stable and Potentially High-Performance Hybrid Organic-Inorganic Perovskites with "Unstable" Cations. Research (Washington, D.C.). 2020: 1986576. PMID 32566929 DOI: 10.34133/2020/1986576  0.505
2020 Huang H, Zhong J, Tan X, Guo X, Yuan B, Lin Y, Francisco JS, Zeng XC. New Insights into the Stability of Anhydrous 2H-imidazolium Fluoride and its High Dissolution Capability toward a Strongly Hydrogen-bonded Compound. Journal of the American Chemical Society. PMID 32433880 DOI: 10.1021/Jacs.0C04160  0.427
2020 Yuan H, Li Z, Zeng XC, Yang J. A Descriptor-Based Design Principle for Two-Dimensional Single-Atom Catalysts: Carbon Dioxide Electroreduction. The Journal of Physical Chemistry Letters. PMID 32298119 DOI: 10.1021/Acs.Jpclett.0C00676  0.31
2020 Zhu C, Zeng XC, Francisco JS, Gladich I. Hydration, Solvation and Isomerization of Methylglyoxal at the Air/Water Interface: New Mechanistic Pathways. Journal of the American Chemical Society. PMID 32091211 DOI: 10.1021/Jacs.9B09870  0.493
2020 Xu WW, Lin D, Fu J, Zhao W, Duan X, Zeng XC. Chiral Au(SR): a new ligand-binding strategy for structural prediction of thiolate-protected gold nanocluster. Chemical Communications (Cambridge, England). PMID 32043505 DOI: 10.1039/D0Cc00134A  0.328
2020 Fan Q, Gao Y, Zhu C, Liu J, Zhao L, Mao J, Wu S, Xue H, Francisco JS, Zeng XC, Wang J. Unraveling Molecular Mechanism on Dilute Surfactant Solution Controlled Ice Recrystallization. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 32008324 DOI: 10.1021/Acs.Langmuir.9B03417  0.479
2020 Zhong J, Wang C, Zeng XC, Francisco JS. Heterogeneous Reactions of SO3 on Ice: An Overlooked Sink for SO3 Depletion. Journal of the American Chemical Society. PMID 31955571 DOI: 10.1021/Jacs.9B11723  0.443
2020 Xu WW, Duan X, Zeng XC. Modulation of the Double-Helical Cores: A New Strategy for Structural Predictions of Thiolate-Protected Gold Nanoclusters. The Journal of Physical Chemistry Letters. 536-540. PMID 31903767 DOI: 10.1021/Acs.Jpclett.9B03515  0.341
2020 Ma R, Cao D, Zhu C, Tian Y, Peng J, Guo J, Chen J, Li XZ, Francisco JS, Zeng XC, Xu LM, Wang EG, Jiang Y. Atomic imaging of the edge structure and growth of a two-dimensional hexagonal ice. Nature. 577: 60-63. PMID 31894149 DOI: 10.1038/S41586-019-1853-4  0.512
2020 Zhang X, Liu C, Tao Y, Li Y, Guo Y, Chen Y, Zeng XC, Wang J. High ZT 2D Thermoelectrics by Design: Strong Interlayer Vibration and Complete Band‐Extrema Alignment Advanced Functional Materials. 30: 2001200. DOI: 10.1002/Adfm.202001200  0.461
2019 Ju MG, Dai J, Ma L, Zhou Y, Zeng XC. AgBiS as a low-cost and eco-friendly all-inorganic photovoltaic material: nanoscale morphology-property relationship. Nanoscale Advances. 2: 770-776. PMID 36133252 DOI: 10.1039/c9na00505f  0.314
2019 Guo Y, Wu Q, Li Y, Lu N, Mao K, Bai Y, Zhao J, Wang J, Zeng XC. Copper(i) sulfide: a two-dimensional semiconductor with superior oxidation resistance and high carrier mobility. Nanoscale Horizons. 4: 223-230. PMID 32254160 DOI: 10.1039/c8nh00216a  0.66
2019 Li H, Ning A, Zhong J, Zhang H, Liu L, Zhang Y, Zhang X, Zeng XC, He H. Influence of atmospheric conditions on sulfuric acid-dimethylamine-ammonia-based new particle formation. Chemosphere. 245: 125554. PMID 31874321 DOI: 10.1016/J.Chemosphere.2019.125554  0.475
2019 Wang S, Li B, Li L, Tian Z, Zhang Q, Chen L, Zeng XC. Highly efficient N fixation catalysts: transition-metal carbides MC (MXenes). Nanoscale. PMID 31850430 DOI: 10.1039/C9Nr09157B  0.356
2019 Liu L, Zhong J, Vehkamäki H, Kurtén T, Du L, Zhang X, Francisco JS, Zeng XC. Unexpected quenching effect on new particle formation from the atmospheric reaction of methanol with SO. Proceedings of the National Academy of Sciences of the United States of America. PMID 31767772 DOI: 10.1073/Pnas.1915459116  0.429
2019 Yang J, Li L, Shixian W, Li H, Francisco JS, Zeng XC, Gao Y. Unraveling a New Chemical Mechanism of Missing Sulfate Formation in Aerosol Haze : Gaseous NO2 with aqueous HSO3-/SO32. Journal of the American Chemical Society. PMID 31722172 DOI: 10.1021/Jacs.9B08503  0.372
2019 Li P, Zhang W, Liang C, Zeng XC. Two-dimensional MgXSe (X = Al, Ga) monolayers with tunable electronic properties for optoelectronic and photocatalytic applications. Nanoscale. PMID 31621752 DOI: 10.1039/C9Nr07529A  0.327
2019 Mao K, Zhang W, Dai J, Zeng XC. Carbon fragments as highly active metal-free catalysts for the oxygen reduction reaction: a mechanistic study. Nanoscale. PMID 31393509 DOI: 10.1039/C9Nr05338G  0.313
2019 Zhu C, Gao Y, Zhu W, Jiang J, Liu J, Wang J, Francisco JS, Zeng XC. Direct observation of 2-dimensional ices on different surfaces near room temperature without confinement. Proceedings of the National Academy of Sciences of the United States of America. PMID 31375634 DOI: 10.1073/Pnas.1905917116  0.513
2019 Wu Q, Xu WW, Lin D, Wang J, Zeng XC. Two-Dimensional Gold Sulfide Monolayers with Direct Band Gap and Ultrahigh Electron Mobility. The Journal of Physical Chemistry Letters. 3773-3778. PMID 31244267 DOI: 10.1021/Acs.Jpclett.9B01312  0.722
2019 Wu HH, Huang H, Zhong J, Yu S, Zhang Q, Zeng XC. Monolayer triphosphates MP (M = Sn, Ge) with excellent basal catalytic activity for hydrogen evolution reaction. Nanoscale. PMID 31204748 DOI: 10.1039/C9Nr03255J  0.483
2019 Huang Y, Liang X, Li Z, Sai L, Zhao J, Zeng XC. Structural and Electronic Properties of Binary Clusters SiGe ( + = 6-13). Journal of Nanoscience and Nanotechnology. 19: 7879-7885. PMID 31196303 DOI: 10.1166/Jnn.2019.15370  0.345
2019 Liu Y, Huang Y, Zhu C, Li H, Zhao J, Wang L, Ojamäe L, Francisco JS, Zeng XC. An ultralow-density porous ice with the largest internal cavity identified in the water phase diagram. Proceedings of the National Academy of Sciences of the United States of America. PMID 31182582 DOI: 10.1073/Pnas.1900739116  0.504
2019 Zhong J, Kumar M, Anglada JM, Martins-Costa MTC, Ruiz-Lopez MF, Zeng XC, Francisco JS. Atmospheric Spectroscopy and Photochemistry at Environmental Water Interfaces. Annual Review of Physical Chemistry. 70: 45-69. PMID 31174459 DOI: 10.1146/Annurev-Physchem-042018-052311  0.451
2019 Zhu W, Huang Y, Zhu C, Wu HH, Wang L, Bai J, Yang J, Francisco JS, Zhao J, Yuan LF, Zeng XC. Room temperature electrofreezing of water yields a missing dense ice phase in the phase diagram. Nature Communications. 10: 1925. PMID 31028288 DOI: 10.1038/S41467-019-09950-Z  0.488
2019 Zhou R, Ma S, Yang Y, Li D, Qu B, Zeng XC. Reaction mechanism between small-sized Ce clusters and water molecules II: an ab initio investigation on Ce (n = 1-3) + mHO (m = 2-6). Physical Chemistry Chemical Physics : Pccp. PMID 30989159 DOI: 10.1039/C9Cp01027K  0.344
2019 Zhong J, Li H, Kumar M, Liu J, Liu L, Zhang X, Zeng XC, Francisco JS. New Mechanistic Insight into the Reaction of Organic Acids with SO3 at the Air-Water Interface. Angewandte Chemie (International Ed. in English). PMID 30980573 DOI: 10.1002/Anie.201900534  0.441
2019 Pande S, Gong XG, Wang LS, Zeng XC. Au60-: The Smallest Gold Cluster with the High-Symmetry Icosahedral Core Au13. The Journal of Physical Chemistry Letters. PMID 30925053 DOI: 10.1021/Acs.Jpclett.9B00446  0.593
2019 Yang S, Dai J, Yu Z, Shao Y, Zhou Y, Xiao X, Zeng XC, Huang J. Tailoring Passivation Molecular Structures for Extremely Small Open Circuit Voltage Loss in Perovskite Solar Cells. Journal of the American Chemical Society. PMID 30888171 DOI: 10.1021/Jacs.8B13091  0.312
2019 Zhao Z, Kong K, Wang S, Zhou Y, Cheng D, Wang W, Zeng XC, Li H. Understanding Hygroscopic Nucleation of Sulfate Aerosols: Combination of Molecular Dynamics Simulation with Classical Nucleation Theory. The Journal of Physical Chemistry Letters. PMID 30798591 DOI: 10.1021/Acs.Jpclett.9B00152  0.328
2019 Zhou R, Yang Y, Pande S, Qu B, Li D, Zeng XC. Reaction mechanism between small-sized Ce clusters and water molecules: an ab initio investigation on Ce + HO. Physical Chemistry Chemical Physics : Pccp. PMID 30714061 DOI: 10.1039/C8Cp07551D  0.564
2019 Huang H, Zhong J, Ma L, Lv L, Francisco JS, Zeng XC. Reconciling the Debate on the Existence of Pentazole HN5 in the Pentazolate Salt of (N5)6(H3O)3(NH4)4Cl. Journal of the American Chemical Society. PMID 30703317 DOI: 10.1021/Jacs.8B11335  0.514
2019 Yang Q, Zhong T, Tu Z, Zhu L, Wu M, Zeng XC. Design of Single-Molecule Multiferroics for Efficient Ultrahigh-Density Nonvolatile Memories. Advanced Science (Weinheim, Baden-Wurttemberg, Germany). 6: 1801572. PMID 30643729 DOI: 10.1002/Advs.201801572  0.519
2019 Ma L, Jia Y, Ducharme S, Wang J, Zeng XC. Diisopropylammonium Bromide Based Two-Dimensional Ferroelectric Monolayer Molecular Crystal with Large In-Plane Spontaneous Polarization. Journal of the American Chemical Society. PMID 30632369 DOI: 10.1021/Jacs.8B12102  0.565
2019 Shih WH, Wang ZQ, Zeng XC, Stroud D. Ginzburg-Landau theory for the solid-liquid interface of bcc elements. Physical Review. a, General Physics. 35: 2611-2618. PMID 9898452 DOI: 10.1103/Physreva.35.2611  0.552
2019 Ju M, Dai J, Ma L, Zhou Y, Liang W, Zeng XC. Lead-free low-dimensional tin halide perovskites with functional organic spacers: breaking the charge-transport bottleneck Journal of Materials Chemistry A. 7: 16742-16747. DOI: 10.1039/C9Ta04486H  0.396
2019 Gao Y, Wu M, Zeng XC. Phase transitions and ferroelasticity–multiferroicity in bulk and two-dimensional silver and copper monohalides Arxiv: Materials Science. 4: 1106-1112. DOI: 10.1039/C9Nh00172G  0.559
2019 Zhang W, Deibert DL, Cheng D, Zeng XC. Magnetism in bimetallic PtxNiN−x clusters via cross-atomic coupling Journal of Materials Chemistry C. 7: 9293-9300. DOI: 10.1039/C8Tc05958F  0.308
2019 Hong Y, Zhang J, Zhu C, Zeng XC, Francisco JS. Water desalination through rim functionalized carbon nanotubes Journal of Materials Chemistry. 7: 3583-3591. DOI: 10.1039/C8Ta10941A  0.455
2019 He J, Feng HJ, Zhang Q, Chen ZX, Qian CX, Liang XW, Cao YH, Zeng XC. A New Class of Bifunctional Perovskites BaMX4 (M = Co, Ni, Fe, Mn; X = F, Cl, Br, I): An n-Type Semiconductor with Combined Multiferroic and Photovoltaic Properties Journal of Physical Chemistry C. 123: 14303-14311. DOI: 10.1021/Acs.Jpcc.9B04502  0.303
2019 Dai J, Ju M, Ma L, Zeng XC. Bi(Sb)NCa3: Expansion of Perovskite Photovoltaics into All-Inorganic Anti-Perovskite Materials The Journal of Physical Chemistry C. 123: 6363-6369. DOI: 10.1021/Acs.Jpcc.8B11821  0.404
2019 Koishi T, Yasuoka K, Zeng XC. Method To Implement Interaction Surfaces with Virtual Companion Particles for Molecular Dynamics Simulations Journal of Chemical & Engineering Data. 64: 3693-3700. DOI: 10.1021/Acs.Jced.8B01230  0.303
2019 Li L, Wu M, Zeng XC. Facile and Versatile Functionalization of Two‐Dimensional Carbon Nitrides by Design: Magnetism/Multiferroicity, Valleytronics, and Photovoltaics Advanced Functional Materials. 29: 1905752. DOI: 10.1002/Adfm.201905752  0.477
2018 Li Z, Qian M, Song L, Ma L, Qiu H, Zeng XC. Tuning electronic structure of monolayer InP in contact with graphene or Ni: effect of a buffer layer and intrinsic In and P-vacancy. Physical Chemistry Chemical Physics : Pccp. PMID 30569927 DOI: 10.1039/C8Cp06478D  0.401
2018 Ma L, Zeng XC. Unravelling the Role of Topological Defects on Catalytic Unzipping of Single-Walled Carbon Nanotubes by Single Transition Metal Atom. The Journal of Physical Chemistry Letters. PMID 30423244 DOI: 10.1021/Acs.Jpclett.8B03225  0.414
2018 Xu WW, Zeng XC, Gao Y. Application of Electronic Counting Rules for Ligand-Protected Gold Nanoclusters. Accounts of Chemical Research. PMID 30289239 DOI: 10.1021/Acs.Accounts.8B00324  0.322
2018 Wang Z, Wu HH, Li Q, Besenbacher F, Zeng XC, Dong M. Self-scrolling MoS metallic wires. Nanoscale. PMID 30255900 DOI: 10.1039/C8Nr04611E  0.303
2018 Bai J, Francisco JS, Zeng XC. Two-dimensional dry ices with rich polymorphic and polyamorphic phase behavior. Proceedings of the National Academy of Sciences of the United States of America. PMID 30249649 DOI: 10.1073/Pnas.1809198115  0.31
2018 Zhou Z, Zhang Z, Wu Q, Ji X, Wang J, Zeng XC, Feng SP, Chan PKL. Inch-Scale Grain Boundary Free Organic Crystals Developed by Nucleation Seed-Controlled Shearing Method. Acs Applied Materials & Interfaces. PMID 30234961 DOI: 10.1021/Acsami.8B09655  0.686
2018 Khetrapal NS, Wang LS, Zeng XC. Determination of CO Adsorption Sites on Gold Clusters Aun- (n = 21-25) - A Size Region That Bridges the Pyramidal and Core-Shell Structures. The Journal of Physical Chemistry Letters. PMID 30180587 DOI: 10.1021/Acs.Jpclett.8B02372  0.738
2018 Li H, Zhong J, Vehkamaki H, Kurtén T, Wang W, Ge M, Zhang S, Li Z, Zhang X, Francisco JS, Zeng XC. Self-Catalytic Reaction of SO3 and NH3 to Produce Sulfamic Acid and Its Implication to Atmospheric Particle Formation. Journal of the American Chemical Society. PMID 30088767 DOI: 10.1021/Jacs.8B04928  0.436
2018 Ju MG, Dai J, Ma L, Zhou Y, Zeng XC. Zero-Dimensional Organic-Inorganic Perovskite Variant: Transition between Molecular and Solid Crystal. Journal of the American Chemical Society. PMID 30043607 DOI: 10.1021/Jacs.8B03917  0.405
2018 Wu Q, Zhang Y, Zhou Q, Wang J, Zeng XC. Transition Metal Dihydride Monolayers: A New Family of Two-Dimensional Ferromagnetic Materials with Intrinsic Room-Temperature Half-Metallicity. The Journal of Physical Chemistry Letters. PMID 30001619 DOI: 10.1021/Acs.Jpclett.8B01976  0.7
2018 Kumar M, Zhong J, Zeng XC, Francisco JS. Criegee intermediate inside fullerene cage: Evidence for size-dependent reactivity. The Journal of Chemical Physics. 148: 244301. PMID 29960314 DOI: 10.1063/1.5024786  0.458
2018 Li L, Duan Z, Li H, Zhu C, Henkelman G, Francisco JS, Zeng XC. Formation of HONO from the NH-promoted hydrolysis of NO dimers in the atmosphere. Proceedings of the National Academy of Sciences of the United States of America. PMID 29941594 DOI: 10.1073/Pnas.1807719115  0.537
2018 Ma L, Ju MG, Dai J, Zeng XC. Tin and germanium based two-dimensional Ruddlesden-Popper hybrid perovskites for potential lead-free photovoltaic and photoelectronic applications. Nanoscale. PMID 29897093 DOI: 10.1039/C8Nr03589J  0.434
2018 Ge C, Zhu C, Francisco JS, Zeng XC, Wang J. A molecular perspective for global modeling of upper atmospheric NH from freezing clouds. Proceedings of the National Academy of Sciences of the United States of America. PMID 29848636 DOI: 10.1073/Pnas.1719949115  0.484
2018 Li M, Bellus M, Dai J, Ma L, Li X, Zhao H, Zeng XC. A Type-I van der Waals Heterobilayer of WSe2/MoTe2. Nanotechnology. PMID 29790862 DOI: 10.1088/1361-6528/Aac73A  0.345
2018 Kaneko T, Bai J, Akimoto T, Francisco JS, Yasuoka K, Zeng XC. Phase behaviors of deeply supercooled bilayer water unseen in bulk water. Proceedings of the National Academy of Sciences of the United States of America. PMID 29691325 DOI: 10.1073/Pnas.1802342115  0.305
2018 Wu Q, Xu WW, Ma L, Wang J, Zeng XC. Two-Dimensional AuMX2 (M=Al, Ga, In; X=S, Se) Monolayers Featuring Intracrystalline Aurophilic Interactions with Novel Electronic and Optical Properties. Acs Applied Materials & Interfaces. PMID 29687988 DOI: 10.1021/Acsami.8B02820  0.738
2018 Xu WW, Zeng XC, Gao Y. The structural isomerism in gold nanoclusters. Nanoscale. PMID 29637968 DOI: 10.1039/C8Nr02284D  0.328
2018 Zhong J, Kumar M, Francisco JS, Zeng XC. Insight into Chemistry on Cloud/Aerosol Water Surfaces. Accounts of Chemical Research. PMID 29633837 DOI: 10.1021/Acs.Accounts.8B00051  0.458
2018 Zhong J, Carignano MA, Kais S, Zeng XC, Francisco JS, Gladich I. Tuning the Stereo and Solvation Selectivity at Interfacial and Bulk Environments by Changing Solvent Polarity: the Isomerization of Glyoxal in Different Solvent Environments. Journal of the American Chemical Society. PMID 29619831 DOI: 10.1021/Jacs.8B01503  0.444
2018 Kumar M, Zhong J, Zeng XC, Francisco JS. Reaction of Criegee Intermediate with Nitric Acid at the Air-Water Interface. Journal of the American Chemical Society. PMID 29564890 DOI: 10.1021/Jacs.8B01191  0.459
2018 Lu N, Zhuo Z, Guo H, Wu P, Fa W, Wu X, Zeng XC. A New Two-Dimensional Functional Material with Desirable Bandgap and Ultrahigh Carrier Mobility. The Journal of Physical Chemistry Letters. PMID 29558132 DOI: 10.1021/Acs.Jpclett.8B00595  0.301
2018 Hong Y, Zhang J, Zeng XC. Monolayer and bilayer polyaniline CN: two-dimensional semiconductors with high thermal conductivity. Nanoscale. PMID 29442106 DOI: 10.1039/C7Nr08458G  0.462
2018 Li W, Kong L, Feng B, Fu H, Li H, Zeng XC, Wu K, Chen L. Abnormal phase transition between two-dimensional high-density liquid crystal and low-density crystalline solid phases. Nature Communications. 9: 198. PMID 29335410 DOI: 10.1038/S41467-017-02634-6  0.322
2018 Hong Y, Ju MG, Zhang J, Zeng XC. Phonon thermal transport in a graphene/MoSe2 van der Waals heterobilayer. Physical Chemistry Chemical Physics : Pccp. PMID 29319076 DOI: 10.1039/C7Cp06874C  0.478
2018 Hong Y, Zhang J, Zeng XC. Thermal transport in phosphorene and phosphorene-based materials: A review on numerical studies Chinese Physics B. 27: 36501. DOI: 10.1088/1674-1056/27/3/036501  0.404
2018 Xue Q, Wu M, Zeng XC, Jena P. Correction: Co-mixing hydrogen and methane may double the energy storage capacity Journal of Materials Chemistry. 6: 9280-9280. DOI: 10.1039/C8Ta90091D  0.496
2018 Xue Q, Wu M, Zeng XC, Jena P. Co-mixing hydrogen and methane may double the energy storage capacity Journal of Materials Chemistry. 6: 8916-8922. DOI: 10.1039/C8Ta01909F  0.542
2018 Ju M, Chen M, Zhou Y, Garces HF, Dai J, Ma L, Padture NP, Zeng XC. Earth-Abundant Nontoxic Titanium(IV)-based Vacancy-Ordered Double Perovskite Halides with Tunable 1.0 to 1.8 eV Bandgaps for Photovoltaic Applications Acs Energy Letters. 3: 297-304. DOI: 10.1021/Acsenergylett.7B01167  0.399
2018 Xu H, Cheng D, Gao Y, Zeng XC. Assessment of Catalytic Activities of Gold Nanoclusters with Simple Structure Descriptors Acs Catalysis. 8: 9702-9710. DOI: 10.1021/Acscatal.8B02423  0.326
2018 You G, Jiang J, Li M, Li L, Tang D, Zhang J, Zeng XC, He R. PtPd(111) Surface versus PtAu(111) Surface: Which one is more Active for Methanol Oxidation? Acs Catalysis. 8: 132-143. DOI: 10.1021/Acscatal.7B02698  0.338
2018 Zhu W, Zhu Y, Wang L, Zhu Q, Zhao W, Zhu C, Bai J, Yang J, Yuan L, Wu H, Zeng XC. Water Confined in Nanocapillaries: Two-Dimensional Bilayer Squarelike Ice and Associated Solid–Liquid–Solid Transition The Journal of Physical Chemistry C. 122: 6704-6712. DOI: 10.1021/Acs.Jpcc.8B00195  0.505
2018 Pande S, Jian T, Khetrapal NS, Wang L, Zeng XC. Structural Evolution of Gold-Doped Bismuth Clusters AuBin– (n = 4–8) The Journal of Physical Chemistry C. 122: 6947-6954. DOI: 10.1021/Acs.Jpcc.8B00166  0.794
2018 Ju M, Chen M, Zhou Y, Dai J, Ma L, Padture NP, Zeng XC. Toward Eco-friendly and Stable Perovskite Materials for Photovoltaics Joule. 2: 1231-1241. DOI: 10.1016/J.Joule.2018.04.026  0.366
2018 Zhang H, Chen S, Zhong J, Zhang S, Zhang Y, Zhang X, Li Z, Zeng XC. Formation of aqueous-phase sulfate during the haze period in China: Kinetics and atmospheric implications Atmospheric Environment. 177: 93-99. DOI: 10.1016/J.Atmosenv.2018.01.017  0.416
2018 Xu J, Zhu C, Wang Y, Li H, Huang Y, Shen Y, Francisco JS, Zeng XC, Meng S. Water transport through subnanopores in the ultimate size limit: Mechanism from molecular dynamics Nano Research. 12: 587-592. DOI: 10.1007/S12274-018-2258-7  0.504
2018 Guo Y, Gao N, Bai Y, Zhao J, Zeng XC. Monolayered semiconducting GeAsSe and SnSbTe with ultrahigh hole mobility Frontiers of Physics in China. 13: 138117. DOI: 10.1007/S11467-018-0810-2  0.338
2017 Lu N, Guo H, Zhuo Z, Wang L, Wu X, Zeng XC. Twisted MX2/MoS2 heterobilayers: effect of van der Waals interaction on the electronic structure. Nanoscale. 9: 19131-19138. PMID 29184949 DOI: 10.1039/C7Nr07746G  0.32
2017 Teeter JD, Costa PS, Zahl P, Vo TH, Shekhirev M, Xu W, Zeng XC, Enders A, Sinitskii A. Dense monolayer films of atomically precise graphene nanoribbons on metallic substrates enabled by direct contact transfer of molecular precursors. Nanoscale. 9: 18835-18844. PMID 29177282 DOI: 10.1039/C7Nr06027K  0.325
2017 Zhu C, Gao Y, Huang Y, Li H, Meng S, Francisco JS, Zeng XC. Controlling states of water droplets on nanostructured surfaces by design. Nanoscale. PMID 29104978 DOI: 10.1039/C7Nr06896D  0.486
2017 Zhong J, Zhu C, Li L, Richmond GL, Francisco JS, Zeng XC. Interaction of SO2 with the Surface of Water Nanodroplet. Journal of the American Chemical Society. PMID 29083178 DOI: 10.1021/Jacs.7B09900  0.623
2017 Liu J, Zhu C, Liu K, Jiang Y, Song Y, Francisco JS, Zeng XC, Wang J. Distinct ice patterns on solid surfaces with various wettabilities. Proceedings of the National Academy of Sciences of the United States of America. 114: 11285-11290. PMID 29073045 DOI: 10.1073/Pnas.1712829114  0.473
2017 Zhong Y, Yang Y, Shen Y, Xu W, Wang Q, Connor AL, Zhou X, He L, Zeng XC, Shao Z, Lu ZL, Gong B. Enforced Tubular Assembly of Electronically Different Hexakis(m-phenylene ethynylene) Macrocycles: Persistent Columnar Stacking Driven by Multiple Hydrogen Bonding Interactions. Journal of the American Chemical Society. PMID 29041774 DOI: 10.1021/Jacs.7B09647  0.303
2017 Kumar M, Zhong J, Francisco JS, Zeng XC. Criegee intermediate-hydrogen sulfide chemistry at the air/water interface. Chemical Science. 8: 5385-5391. PMID 28970917 DOI: 10.1039/C7Sc01797A  0.444
2017 Wu M, Zeng XC. Bismuth Oxychalocogenides: A New Class of Ferroelectric/Ferroelastic Materials with Ultra High Mobility. Nano Letters. PMID 28929772 DOI: 10.1021/Acs.Nanolett.7B03020  0.514
2017 Dai J, Ma L, Ju M, Huang J, Zeng XC. In- and Ga-based inorganic double perovskites with direct bandgaps for photovoltaic applications. Physical Chemistry Chemical Physics : Pccp. PMID 28770937 DOI: 10.1039/C7Cp03448B  0.41
2017 Ling C, Shi L, Ouyang Y, Zeng XC, Wang J. Nanosheet Supported Single-Metal Atom Bifunctional Catalyst for Overall Water Splitting. Nano Letters. PMID 28745889 DOI: 10.1021/Acs.Nanolett.7B02518  0.51
2017 Xu WW, Zeng XC, Gao Y. Au3(μ3-S)(0e) elementary block: new insights into ligated gold clusters with μ3-sulfido motifs. Nanoscale. PMID 28644502 DOI: 10.1039/C7Nr03508J  0.325
2017 Ju MG, Dai J, Ma L, Zeng XC. Lead-free Mixed Tin and Germanium Perovskites for Photovoltaic Application. Journal of the American Chemical Society. PMID 28537073 DOI: 10.1021/Jacs.7B04219  0.404
2017 Zhong J, Kumar M, Zhu CQ, Francisco JS, Zeng XC. Surprising Stability of Larger Criegee Intermediates on Aqueous Interfaces. Angewandte Chemie (International Ed. in English). PMID 28471069 DOI: 10.1002/Anie.201702722  0.436
2017 Wu S, Zhu C, He Z, Xue H, Fan Q, Song Y, Francisco JS, Zeng XC, Wang J. Ion-specific ice recrystallization provides a facile approach for the fabrication of porous materials. Nature Communications. 8: 15154. PMID 28462937 DOI: 10.1038/Ncomms15154  0.478
2017 Li X, Lv H, Dai J, Ma L, Zeng XC, Wu X, Yang J. Half-Metallicity in One-Dimensional Metal Trihydride Molecular Nanowires. Journal of the American Chemical Society. PMID 28453273 DOI: 10.1021/Jacs.7B01369  0.416
2017 Ma L, Zeng XC. Catalytic Directional Cutting of Hexagonal Boron Nitride: The Roles of Interface and Etching Agent. Nano Letters. PMID 28441495 DOI: 10.1021/Acs.Nanolett.7B00771  0.409
2017 Tu Z, Wu M, Zeng XC. Two-dimensional Metal-free Organic Multiferroic Material for Design of Multifunctional Integrated Circuits. The Journal of Physical Chemistry Letters. PMID 28412811 DOI: 10.1021/Acs.Jpclett.7B00636  0.515
2017 Li X, Zeng XC, Wu X. Embedded silicene nanostructures in partly-dehydrogenated polysilane. Physical Chemistry Chemical Physics : Pccp. PMID 28379276 DOI: 10.1039/C7Cp01020F  0.317
2017 Nomura K, Kaneko T, Bai J, Francisco JS, Yasuoka K, Zeng XC. Evidence of low-density and high-density liquid phases and isochore end point for water confined to carbon nanotube. Proceedings of the National Academy of Sciences of the United States of America. PMID 28373562 DOI: 10.1073/Pnas.1701609114  0.3
2017 Khetrapal NS, S Bulusu S, Zeng XC. Structural Evolution of Gold Clusters Aun(-) (n = 21-25) Revisited. The Journal of Physical Chemistry. A. PMID 28267347 DOI: 10.1021/Acs.Jpca.7B00367  0.751
2017 Hong Y, Zhu C, Ju M, Zhang J, Zeng XC. Lateral and flexural phonon thermal transport in graphene and stanene bilayers. Physical Chemistry Chemical Physics : Pccp. PMID 28197566 DOI: 10.1039/C6Cp08276A  0.592
2017 Zhu C, Kais S, Zeng XC, Francisco JS, Gladich I. Interfaces Select Specific Stereochemical Conformations: The Isomerization of Glyoxal at the Liquid Water Interface. Journal of the American Chemical Society. 139: 27-30. PMID 28073251 DOI: 10.1021/Jacs.6B10208  0.516
2017 Wu Q, Xu WW, Qu B, Ma L, Niu X, Wang J, Zeng XC. Au6S2monolayer sheets: metallic and semiconducting polymorphs Materials Horizons. 4: 1085-1091. DOI: 10.1039/C7Mh00461C  0.695
2017 Khetrapal NS, Jian T, Lopez GV, Pande S, Wang L, Zeng XC. Probing the Structural Evolution of Gold–Aluminum Bimetallic Clusters (Au2Aln–, n = 3–11) Using Photoelectron Spectroscopy and Theoretical Calculations The Journal of Physical Chemistry C. 121: 18234-18243. DOI: 10.1021/Acs.Jpcc.7B04997  0.793
2017 Liang X, Deng X, Lu S, Huang X, Zhao J, Xu H, Zheng W, Zeng XC. Probing Structural, Electronic, and Magnetic Properties of Iron-Doped Semiconductor Clusters Fe2Gen–/0 (n = 3–12) via Joint Photoelectron Spectroscopy and Density Functional Study The Journal of Physical Chemistry C. 121: 7037-7046. DOI: 10.1021/Acs.Jpcc.7B00943  0.343
2017 Xu WW, Zeng XC, Gao Y. Au13(8e): A secondary block for describing a special group of liganded gold clusters containing icosahedral Au13 motifs Chemical Physics Letters. 675: 35-39. DOI: 10.1016/J.Cplett.2017.03.001  0.32
2017 Huang Y, Zhu C, Wang L, Zhao J, Zeng XC. Prediction of a new ice clathrate with record low density: A potential candidate as ice XIX in guest-free form Chemical Physics Letters. 671: 186-191. DOI: 10.1016/J.Cplett.2017.01.035  0.501
2017 Wang L, Zhang J, Qu B, Wu Q, Zhou R, Li D, Zhang B, Ren M, Zeng XC. Mechanistic insights into tunable luminescence and persistent luminescence of the full-color-emitting BCNO phosphors Carbon. 122: 176-184. DOI: 10.1016/J.Carbon.2017.06.054  0.62
2017 Zhong J, Kumar M, Zhu CQ, Francisco JS, Zeng XC. Frontispiece: Surprising Stability of Larger Criegee Intermediates on Aqueous Interfaces Angewandte Chemie. 56. DOI: 10.1002/Anie.201782761  0.422
2017 Ma L, Dai J, Zeng XC. Solar Cells: Two-Dimensional Single-Layer Organic-Inorganic Hybrid Perovskite Semiconductors (Adv. Energy Mater. 7/2017) Advanced Energy Materials. 7. DOI: 10.1002/Aenm.201770034  0.369
2017 Ju M, Dai J, Ma L, Zeng XC. Perovskite Chalcogenides with Optimal Bandgap and Desired Optical Absorption for Photovoltaic Devices Advanced Energy Materials. 7: 1700216. DOI: 10.1002/Aenm.201700216  0.376
2016 Zhu C, Gao Y, Zhong J, Huang Y, Francisco JS, Zeng XC. Communication: Interaction of BrO radical with the surface of water. The Journal of Chemical Physics. 145: 241102. PMID 28049321 DOI: 10.1063/1.4973242  0.571
2016 Lu J, Khetrapal NS, Johnson JA, Zeng XC, Zhang J. "π-Hole-π" Interaction Promoted Photocatalytic Hydrodefluorination via Inner-Sphere Electron Transfer. Journal of the American Chemical Society. 138: 15805-15808. PMID 27960307 DOI: 10.1021/Jacs.6B08620  0.705
2016 Xu WW, Zhu B, Zeng XC, Gao Y. A grand unified model for liganded gold clusters. Nature Communications. 7: 13574. PMID 27910848 DOI: 10.1038/Ncomms13574  0.336
2016 Hong Y, Zhang J, Zeng XC. Interlayer thermal conductance within a phosphorene and graphene bilayer. Nanoscale. PMID 27841424 DOI: 10.1039/C6Nr07977F  0.468
2016 Zhu C, Gao Y, Li H, Meng S, Li L, Francisco JS, Zeng XC. Characterizing hydrophobicity of amino acid side chains in a protein environment via measuring contact angle of a water nanodroplet on planar peptide network. Proceedings of the National Academy of Sciences of the United States of America. PMID 27803319 DOI: 10.1073/Pnas.1616138113  0.5
2016 Pande S, Huang W, Shao N, Wang LM, Khetrapal NS, Mei WN, Jian T, Wang LS, Zeng XC. Structural Evolution of Core-Shell Gold Nanoclusters: Aun- (n = 42-50). Acs Nano. PMID 27794617 DOI: 10.1021/Acsnano.6B04330  0.785
2016 Wu M, Dong S, Yao K, Liu JM, Zeng XC. Ferroelectricity in Covalently functionalized Two-dimensional Materials: Integration of High-mobility Semiconductors and Non-volatile Memory. Nano Letters. PMID 27740764 DOI: 10.1021/Acs.Nanolett.6B04309  0.52
2016 Li X, Ma L, Wang D, Zeng XC, Wu X, Yang J. Point defects in lines in single crystalline phosphorene: directional migration and tunable band gaps. Nanoscale. PMID 27722611 DOI: 10.1039/C6Nr05414E  0.386
2016 Zhu X, Dou X, Dai J, An X, Guo Y, Zhang L, Tao S, Zhao J, Chu W, Zeng XC, Wu C, Xie Y. Metallic Nickel Hydroxide Nanosheets Give Superior Electrocatalytic Oxidation of Urea for Fuel Cells. Angewandte Chemie (International Ed. in English). PMID 27572334 DOI: 10.1002/Anie.201606313  0.311
2016 Hong Y, Zhang J, Zeng XC. Thermal contact resistance across a linear heterojunction within a hybrid graphene/hexagonal boron nitride sheet. Physical Chemistry Chemical Physics : Pccp. PMID 27531348 DOI: 10.1039/C6Cp03933B  0.462
2016 Zhu C, Kumar M, Zhong J, Li L, Francisco JS, Zeng XC. New Mechanistic Pathways for the Criegee-Water Chemistry at the Air/Water Interface. Journal of the American Chemical Society. PMID 27509207 DOI: 10.1021/Jacs.6B04338  0.622
2016 Li F, Li L, Liu X, Zeng X, Chen Z. High-Performance Ru1/CeO2 Single-Atom Catalyst for CO Oxidation: A Computational Exploration. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 27362435 DOI: 10.1002/Cphc.201600540  0.374
2016 Hoehn RD, Carignano MA, Kais S, Zhu C, Zhong J, Zeng XC, Francisco JS, Gladich I. Hydrogen bonding and orientation effects on the accommodation of methylamine at the air-water interface. The Journal of Chemical Physics. 144: 214701. PMID 27276960 DOI: 10.1063/1.4950951  0.59
2016 Khetrapal NS, Jian T, Pal R, Lopez GV, Pande S, Wang LS, Zeng XC. Probing the structures of gold-aluminum alloy clusters AuxAly(-): a joint experimental and theoretical study. Nanoscale. PMID 27119726 DOI: 10.1039/C6Nr01506A  0.791
2016 Wu M, Zeng XC. Intrinsic Ferroelasticity and/or Multiferroicity in Two-dimensional Phosphorene and Phosphorene Analogues. Nano Letters. PMID 27096689 DOI: 10.1021/Acs.Nanolett.6B00726  0.532
2016 He R, Li L, Zhong J, Zhu C, Francisco JS, Zeng XC. Resolving the HONO formation mechanism in the ionosphere via ab initio molecular dynamic simulations. Proceedings of the National Academy of Sciences of the United States of America. PMID 27071120 DOI: 10.1073/Pnas.1601651113  0.649
2016 Xu WW, Li Y, Gao Y, Zeng XC. Unraveling a generic growth pattern in structure evolution of thiolate-protected gold nanoclusters. Nanoscale. PMID 26986778 DOI: 10.1039/C6Nr00272B  0.313
2016 Huang Y, Zhu C, Wang L, Cao X, Su Y, Jiang X, Meng S, Zhao J, Zeng XC. A new phase diagram of water under negative pressure: The rise of the lowest-density clathrate s-III. Science Advances. 2: e1501010. PMID 26933681 DOI: 10.1126/Sciadv.1501010  0.509
2016 Qu B, Zhang B, Wang L, Zhou R, Zeng XC, Li L. Persistent Luminescence Hole-Type Materials by Design: Transition-Metal Doped Carbon Allotrope and Carbides. Acs Applied Materials & Interfaces. PMID 26849004 DOI: 10.1021/Acsami.5B11609  0.355
2016 Willow SY, Zeng XC, Xantheas SS, Kim KS, Hirata S. Why is MP2-Water 'Cooler' and 'Denser' than DFT-Water? The Journal of Physical Chemistry Letters. PMID 26821830 DOI: 10.1021/Acs.Jpclett.5B02430  0.314
2016 Li L, Kumar M, Zhu C, Zhong J, Francisco JS, Zeng XC. Near-Barrierless Ammonium Bisulfate Formation via a Loop-Structure Promoted Proton Transfer Mechanism on the Surface of Water. Journal of the American Chemical Society. PMID 26811124 DOI: 10.1021/Jacs.5B13048  0.617
2016 Li P, Li L, Zeng XC. Tuning the electronic properties of monolayer and bilayer PtSe2: Via strain engineering Journal of Materials Chemistry C. 4: 3106-3112. DOI: 10.1039/C6Tc00130K  0.331
2016 Li X, Goh TW, Li L, Xiao C, Guo Z, Zeng XC, Huang W. Controlling Catalytic Properties of Pd Nanoclusters through Their Chemical Environment at the Atomic Level Using Isoreticular Metal-Organic Frameworks Acs Catalysis. 6: 3461-3468. DOI: 10.1021/Acscatal.6B00397  0.333
2016 Kong X, Xu K, Zhang C, Dai J, Norooz Oliaee S, Li L, Zeng X, Wu C, Peng Z. Free-Standing Two-Dimensional Ru Nanosheets with High Activity toward Water Splitting Acs Catalysis. 6: 1487-1492. DOI: 10.1021/Acscatal.5B02730  0.304
2016 Hong Y, Zhang J, Zeng XC. Thermal Conductivity of Monolayer MoSe2 and MoS2 Journal of Physical Chemistry C. 120: 26067-26075. DOI: 10.1021/Acs.Jpcc.6B07262  0.432
2016 Marin CM, Li L, Bhalkikar A, Doyle JE, Zeng XC, Cheung CL. Kinetic and mechanistic investigations of the direct synthesis of dimethyl carbonate from carbon dioxide over ceria nanorod catalysts Journal of Catalysis. 340: 295-301. DOI: 10.1016/J.Jcat.2016.06.003  0.311
2016 Ma L, Dai J, Zeng XC. Two-Dimensional Single-Layer Organic-Inorganic Hybrid Perovskite Semiconductors Advanced Energy Materials. 7: 1601731. DOI: 10.1002/Aenm.201601731  0.355
2015 Kline MA, Wei X, Horner IJ, Liu R, Chen S, Chen S, Yung KY, Yamato K, Cai Z, Bright FV, Zeng XC, Gong B. Extremely strong tubular stacking of aromatic oligoamide macrocycles. Chemical Science. 6: 152-157. PMID 28553464 DOI: 10.1039/C4Sc02380C  0.311
2015 Li L, Li P, Lu N, Dai J, Zeng XC. Simulation Evidence of Hexagonal-to-Tetragonal ZnSe Structure Transition: A Monolayer Material with a Wide-Range Tunable Direct Bandgap. Advanced Science (Weinheim, Baden-Wurttemberg, Germany). 2: 1500290. PMID 27774379 DOI: 10.1002/Advs.201500290  0.35
2015 Ma L, Zeng XC, Wang J. Oxygen Intercalation of Graphene on Transition Metal Substrate: An Edge-Limited Mechanism. The Journal of Physical Chemistry Letters. 6: 4099-4105. PMID 26722784 DOI: 10.1021/Acs.Jpclett.5B01841  0.556
2015 Xu WW, Li Y, Gao Y, Zeng XC. Medium-sized Au40(SR)24 and Au52(SR)32 nanoclusters with distinct gold-kernel structures and spectroscopic features. Nanoscale. PMID 26676095 DOI: 10.1039/C5Nr07810E  0.33
2015 Xu WW, Gao Y, Zeng XC. Unraveling structures of protection ligands on gold nanoparticle Au68(SH)32. Science Advances. 1: e1400211. PMID 26601162 DOI: 10.1126/Sciadv.1400211  0.363
2015 Zhu Y, Wang FC, Bai J, Zeng XC, Wu HA. Compression Limit of Two-Dimensional Water Constrained in Graphene Nanocapillaries. Acs Nano. PMID 26575824 DOI: 10.1021/Acsnano.5B06572  0.306
2015 Hong Y, Zhang J, Huang X, Zeng XC. Thermal conductivity of a two-dimensional phosphorene sheet: a comparative study with graphene. Nanoscale. PMID 26502794 DOI: 10.1039/C5Nr03577E  0.477
2015 Fa W, Chen S, Pande S, Zeng XC. Stability of Metal-Encapsulating Boron Fullerene B40. The Journal of Physical Chemistry. A. PMID 26484386 DOI: 10.1021/Acs.Jpca.5B07173  0.542
2015 Zhong J, Zhao Y, Li L, Li H, Francisco JS, Zeng XC. Interaction of the NH2 Radical with the Surface of a Water Droplet. Journal of the American Chemical Society. 137: 12070-8. PMID 26325351 DOI: 10.1021/Jacs.5B07354  0.509
2015 Pei Y, Tang J, Tang X, Huang Y, Zeng XC. New Structure Model of Au22(SR)18: Bitetrahederon Golden Kernel Enclosed by [Au6(SR)6] Au(I) Complex. The Journal of Physical Chemistry Letters. 6: 1390-5. PMID 26263140 DOI: 10.1021/Acs.Jpclett.5B00364  0.338
2015 Li P, Zhou R, Zeng XC. Computational analysis of stable hard structures in the Ti-B system. Acs Applied Materials & Interfaces. 7: 15607-17. PMID 26125540 DOI: 10.1021/Acsami.5B04332  0.345
2015 Wan XK, Xu WW, Yuan SF, Gao Y, Zeng XC, Wang QM. A Near-Infrared-Emissive Alkynyl-Protected Au24 Nanocluster. Angewandte Chemie (International Ed. in English). PMID 26119538 DOI: 10.1002/Anie.201503893  0.31
2015 Dai J, Zeng XC. Covalent nitrophenyl diazonium functionalized silicene for spintronics: a first-principles study. Physical Chemistry Chemical Physics : Pccp. PMID 26097906 DOI: 10.1039/C4Cp04953E  0.312
2015 Li WL, Pal R, Piazza ZA, Zeng XC, Wang LS. B27 (-): Appearance of the smallest planar boron cluster containing a hexagonal vacancy. The Journal of Chemical Physics. 142: 204305. PMID 26026445 DOI: 10.1063/1.4921732  0.743
2015 Li L, Li H, Zeng XC. Structure transition of Au18 from pyramidal to a hollow-cage during soft-landing onto a TiO2(110) surface. Chemical Communications (Cambridge, England). 51: 9535-8. PMID 25969847 DOI: 10.1039/C5Cc01316J  0.412
2015 Dai J, Zeng XC. Titanium Trisulfide Monolayer: Theoretical Prediction of a New Direct-Gap Semiconductor with High and Anisotropic Carrier Mobility. Angewandte Chemie (International Ed. in English). 54: 7572-6. PMID 25966901 DOI: 10.1002/Anie.201502107  0.344
2015 Wu M, Fu H, Zhou L, Yao K, Zeng XC. Nine new phosphorene polymorphs with non-honeycomb structures: a much extended family. Nano Letters. 15: 3557-62. PMID 25844524 DOI: 10.1021/Acs.Nanolett.5B01041  0.488
2015 Hong Y, Li L, Zeng XC, Zhang J. Tuning thermal contact conductance at graphene-copper interface via surface nanoengineering. Nanoscale. 7: 6286-94. PMID 25784494 DOI: 10.1039/C5Nr00564G  0.496
2015 Hoang GL, Yang ZD, Smith SM, Pal R, Miska JL, Pérez DE, Pelter LS, Zeng XC, Takacs JM. Enantioselective desymmetrization via carbonyl-directed catalytic asymmetric hydroboration and Suzuki-Miyaura cross-coupling. Organic Letters. 17: 940-3. PMID 25642639 DOI: 10.1021/Ol503764D  0.691
2015 Li H, Li L, Pedersen A, Gao Y, Khetrapal N, Jónsson H, Zeng XC. Magic-number gold nanoclusters with diameters from 1 to 3.5 nm: relative stability and catalytic activity for CO oxidation. Nano Letters. 15: 682-8. PMID 25493586 DOI: 10.1021/Nl504192U  0.757
2015 Zhao WH, Bai J, Wang L, Yuan LF, Yang J, Francisco JS, Zeng XC. Formation of bilayer clathrate hydrates Journal of Materials Chemistry A. 3: 5547-5555. DOI: 10.1039/C4Ta06857B  0.301
2015 He R, Zeng XC. Electronic structures and electronic spectra of all-boron fullerene B40 Chemical Communications. 51: 3185-3188. DOI: 10.1039/C4Cc09151E  0.31
2015 Li L, Li P, Lu N, Dai J, Zeng XC. Tunable Bandgaps: Simulation Evidence of Hexagonal-to-Tetragonal ZnSe Structure Transition: A Monolayer Material with a Wide-Range Tunable Direct Bandgap (Adv. Sci. 12/2015) Advanced Science. 2. DOI: 10.1002/Advs.201570050  0.355
2014 Dai J, Zeng XC. Bilayer Phosphorene: Effect of Stacking Order on Bandgap and Its Potential Applications in Thin-Film Solar Cells. The Journal of Physical Chemistry Letters. 5: 1289-93. PMID 26274486 DOI: 10.1021/Jz500409M  0.324
2014 Dai J, Wu X, Yang J, Zeng XC. Porous Boron Nitride with Tunable Pore Size. The Journal of Physical Chemistry Letters. 5: 393-8. PMID 26270717 DOI: 10.1021/Jz4026535  0.3
2014 Dai J, Wu X, Yang J, Zeng XC. AlxC Monolayer Sheets: Two-Dimensional Networks with Planar Tetracoordinate Carbon and Potential Applications as Donor Materials in Solar Cell. The Journal of Physical Chemistry Letters. 5: 2058-65. PMID 26270493 DOI: 10.1021/Jz500674E  0.35
2014 Li L, Zeng XC. Direct simulation evidence of generation of oxygen vacancies at the golden cage Au16 and TiO2 (110) interface for CO oxidation. Journal of the American Chemical Society. 136: 15857-60. PMID 25338299 DOI: 10.1021/Ja508666A  0.366
2014 Li P, Zhou R, Zeng XC. The search for the most stable structures of silicon-carbon monolayer compounds. Nanoscale. 6: 11685-91. PMID 25185699 DOI: 10.1039/C4Nr03247K  0.319
2014 Zhao WH, Wang L, Bai J, Yuan LF, Yang J, Zeng XC. Highly confined water: two-dimensional ice, amorphous ice, and clathrate hydrates. Accounts of Chemical Research. 47: 2505-13. PMID 25088018 DOI: 10.1021/Ar5001549  0.328
2014 Piazza ZA, Popov IA, Li WL, Pal R, Zeng XC, Boldyrev AI, Wang LS. A photoelectron spectroscopy and ab initio study of the structures and chemical bonding of the B25(-) cluster. The Journal of Chemical Physics. 141: 034303. PMID 25053316 DOI: 10.1063/1.4879551  0.752
2014 Mao K, Li L, Zhang W, Pei Y, Zeng XC, Wu X, Yang J. A theoretical study of single-atom catalysis of CO oxidation using Au embedded 2D h-BN monolayer: a CO-promoted O₂ activation. Scientific Reports. 4: 5441. PMID 24962006 DOI: 10.1038/Srep05441  0.368
2014 Schaefer B, Pal R, Khetrapal NS, Amsler M, Sadeghi A, Blum V, Zeng XC, Goedecker S, Wang LS. Isomerism and structural fluxionality in the Au26 and Au26(-) nanoclusters. Acs Nano. 8: 7413-22. PMID 24960331 DOI: 10.1021/Nn502641Q  0.799
2014 Sun X, Dai J, Guo Y, Wu C, Hu F, Zhao J, Zeng X, Xie Y. Semimetallic molybdenum disulfide ultrathin nanosheets as an efficient electrocatalyst for hydrogen evolution. Nanoscale. 6: 8359-67. PMID 24934507 DOI: 10.1039/C4Nr01894J  0.319
2014 Fa W, Chen S, Zeng XC. Boron-nitride and aluminum-nitride "Pringles" and flapping motion. Chemical Communications (Cambridge, England). 50: 7444-6. PMID 24874213 DOI: 10.1039/C4Cc02294G  0.323
2014 Kaneko T, Bai J, Yasuoka K, Mitsutake A, Zeng XC. Liquid-solid and solid-solid phase transition of monolayer water: high-density rhombic monolayer ice. The Journal of Chemical Physics. 140: 184507. PMID 24832288 DOI: 10.1063/1.4874696  0.311
2014 Yang ZD, Pal R, Hoang GL, Zeng XC, Takacs JM. Mechanistic Insights into Carbonyl-Directed Rhodium-Catalyzed Hydroboration: ab Initio Study of a Cyclic γ,δ-Unsaturated Amide. Acs Catalysis. 4: 763-773. PMID 24804151 DOI: 10.1021/Cs401023J  0.725
2014 Lu N, Guo H, Wang L, Wu X, Zeng XC. van der Waals trilayers and superlattices: modification of electronic structures of MoS2 by intercalation. Nanoscale. 6: 4566-71. PMID 24676364 DOI: 10.1039/C4Nr00783B  0.338
2014 Wei X, Zhou R, Lefebvre W, He K, Le Roy D, Skomski R, Li X, Shield JE, Kramer MJ, Chen S, Zeng XC, Sellmyer DJ. Structural and magnetic evolution of bimetallic MnAu clusters driven by asymmetric atomic migration. Nano Letters. 14: 1362-8. PMID 24517293 DOI: 10.1021/Nl404412W  0.354
2014 Lu N, Guo H, Li L, Dai J, Wang L, Mei WN, Wu X, Zeng XC. MoS2/MX2 heterobilayers: bandgap engineering via tensile strain or external electrical field. Nanoscale. 6: 2879-86. PMID 24473269 DOI: 10.1039/C3Nr06072A  0.33
2014 Lin Q, Lu J, Yang Z, Zeng XC, Zhang J. Porphyrinic porous organic frameworks: preparation and post-synthetic modification via demetallation–remetallation Journal of Materials Chemistry. 2: 14876-14882. DOI: 10.1039/C4Ta02941K  0.306
2014 Dai J, Zeng XC. Structure and stability of two dimensional phosphorene with O or NH functionalization Rsc Advances. 4: 48017-48021. DOI: 10.1039/C4Ra02850C  0.301
2014 Guo H, Lu N, Dai J, Zeng XC, Wu X, Yang J. Electronic structure engineering in chemically modified ultrathin ZnO nanofilms via a built-in heterointerface Rsc Advances. 4: 18718-18723. DOI: 10.1039/C4Ra02517B  0.352
2014 Yang ZD, Wu W, Zeng XC. Electronic and transport properties of porous graphenes: Two-dimensional benzo- and aza-fused π-conjugated-microporous-polymer sheets and boron-nitrogen co-doped derivatives Journal of Materials Chemistry C. 2: 2902-2907. DOI: 10.1039/C3Tc32363C  0.304
2014 Gao Y, Wu X, Zeng XC. Designs of fullerene-based frameworks for hydrogen storage Journal of Materials Chemistry. 2: 5910-5914. DOI: 10.1039/C3Ta13426A  0.308
2014 Guo H, Lu N, Dai J, Wu X, Zeng XC. Phosphorene Nanoribbons, Phosphorus Nanotubes, and van der Waals Multilayers Journal of Physical Chemistry C. 118: 14051-14059. DOI: 10.1021/Jp505257G  0.301
2014 Shao N, Huang W, Mei WN, Wang LS, Wu Q, Zeng XC. Structural evolution of medium-sized gold clusters Aun - (n = 36, 37, 38): Appearance of bulk-like face centered cubic fragment Journal of Physical Chemistry C. 118: 6887-6892. DOI: 10.1021/Jp500582T  0.345
2014 Zhao Y, Khetrapal NS, Li H, Gao Y, Zeng XC. Interaction between O2 and neutral/charged Aun (n = 1-3) clusters: A comparative study between density-functional theory and coupled cluster calculations Chemical Physics Letters. 592: 127-131. DOI: 10.1016/J.Cplett.2013.12.029  0.732
2013 Zhu C, Li H, Huang Y, Zeng XC, Meng S. Microscopic insight into surface wetting: relations between interfacial water structure and the underlying lattice constant. Physical Review Letters. 110: 126101. PMID 25166822 DOI: 10.1103/Physrevlett.110.126101  0.508
2013 Li L, Gao Y, Li H, Zhao Y, Pei Y, Chen Z, Zeng XC. CO oxidation on TiO(2) (110) supported subnanometer gold clusters: size and shape effects. Journal of the American Chemical Society. 135: 19336-46. PMID 24283343 DOI: 10.1021/Ja410292S  0.399
2013 Liu C, Lin S, Pei Y, Zeng XC. Semiring chemistry of Au25(SR)18: fragmentation pathway and catalytic active site. Journal of the American Chemical Society. 135: 18067-79. PMID 24251789 DOI: 10.1021/Ja404957T  0.324
2013 Zhu C, Li H, Zeng XC, Wang EG, Meng S. Quantized water transport: ideal desalination through graphyne-4 membrane. Scientific Reports. 3: 3163. PMID 24196437 DOI: 10.1038/Srep03163  0.487
2013 Zhou Y, Lawrence NJ, Wang L, Kong L, Wu TS, Liu J, Gao Y, Brewer JR, Lawrence VK, Sabirianov RF, Soo YL, Zeng XC, Dowben PA, Mei WN, Cheung CL. Resonant photoemission observations and DFT study of s-d hybridization in catalytically active gold clusters on ceria nanorods. Angewandte Chemie (International Ed. in English). 52: 6936-9. PMID 23716469 DOI: 10.1002/Anie.201301383  0.309
2013 Li P, Zhou R, Pan B, Zeng XC. Efficient electron and hole doping in compositionally abrupt Si/Ge nanowires Nanoscale. 5: 3880-3888. PMID 23525137 DOI: 10.1039/C3Nr00563A  0.312
2013 Liu C, Tan Y, Lin S, Li H, Wu X, Li L, Pei Y, Zeng XC. CO self-promoting oxidation on nanosized gold clusters: triangular Au3 active site and CO induced O-O scission. Journal of the American Chemical Society. 135: 2583-95. PMID 23343464 DOI: 10.1021/Ja309460V  0.371
2013 Wu M, Burton JD, Tsymbal EY, Zeng XC, Jena P. Hydroxyl-decorated graphene systems as candidates for organic metal-free ferroelectrics, multiferroics, and high-performance proton battery cathode materials Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.081406  0.505
2013 Warshavsky VB, Zeng XC. Fundamental measure density functional theory study of liquid-vapor interface of dipolar and quadrupolar fluids Journal of Chemical Physics. 139. DOI: 10.1063/1.4822325  0.334
2013 Zhang G, Zhou R, Zeng XC. Carbon nanotube and boron nitride nanotube hosted C<inf>60</inf>-V nanopeapods Journal of Materials Chemistry C. 1: 4518-4526. DOI: 10.1039/C3Tc30800F  0.312
2013 Dai J, Wu X, Yang J, Zeng XC. Unusual Metallic Microporous Boron Nitride Networks Journal of Physical Chemistry Letters. 4: 3484-3488. DOI: 10.1021/Jz4018877  0.35
2013 Wu M, Zeng XC, Jena P. Unusual magnetic properties of functionalized graphene nanoribbons Journal of Physical Chemistry Letters. 4: 2482-2488. DOI: 10.1021/Jz401216J  0.53
2013 Zhao Y, Li H, Zeng XC. First-principles molecular dynamics simulation of atmospherically relevant anion solvation in supercooled water droplet Journal of the American Chemical Society. 135: 15549-15558. DOI: 10.1021/Ja407286T  0.314
2013 Wu M, Pei Y, Zeng XC. Edge decorated SiC nanoribbons with metal: Coexistence of planar tetracoordinate carbon and silicon Chemical Physics Letters. 580: 78-81. DOI: 10.1016/J.Cplett.2013.06.051  0.529
2012 Gao Y, Shao N, Zhou R, Zhang G, Zeng XC. [CTi7(2+)]: Heptacoordinate Carbon Motif? The Journal of Physical Chemistry Letters. 3: 2264-8. PMID 26295781 DOI: 10.1021/Jz300859T  0.311
2012 Smith SM, Hoang GL, Pal R, Bani Khaled MO, Pelter LS, Zeng XC, Takacs JM. γ-Selective directed catalytic asymmetric hydroboration of 1,1-disubstituted alkenes. Chemical Communications (Cambridge, England). 48: 12180-2. PMID 23145431 DOI: 10.1039/C2Cc36199J  0.694
2012 Wang L, Liu B, Li H, Yang W, Ding Y, Sinogeikin SV, Meng Y, Liu Z, Zeng XC, Mao WL. Long-range ordered carbon clusters: a crystalline material with amorphous building blocks. Science (New York, N.Y.). 337: 825-8. PMID 22904007 DOI: 10.1126/Science.1220522  0.337
2012 Wu M, Burton JD, Tsymbal EY, Zeng XC, Jena P. Multiferroic materials based on organic transition-metal molecular nanowires. Journal of the American Chemical Society. 134: 14423-9. PMID 22881120 DOI: 10.1021/Ja304199X  0.547
2012 Pei Y, Zeng XC. Investigating the structural evolution of thiolate protected gold clusters from first-principles. Nanoscale. 4: 4054-72. PMID 22635136 DOI: 10.1039/C2Nr30685A  0.371
2012 Pal R, Wang LM, Pei Y, Wang LS, Zeng XC. Unraveling the mechanisms of O2 activation by size-selected gold clusters: transition from superoxo to peroxo chemisorption. Journal of the American Chemical Society. 134: 9438-45. PMID 22571281 DOI: 10.1021/Ja302902P  0.735
2012 Pei Y, Pal R, Liu C, Gao Y, Zhang Z, Zeng XC. 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. Journal of the American Chemical Society. 134: 3015-24. PMID 22280457 DOI: 10.1021/Ja208559Y  0.74
2012 Wu M, Gao Y, Zhang Z, Zeng XC. Edge-decorated graphene nanoribbons by scandium as hydrogen storage media. Nanoscale. 4: 915-20. PMID 22218647 DOI: 10.1039/C2Nr11257D  0.549
2012 Wu M, Pei Y, Dai J, Li H, Zeng XC. Tri-Wing Graphene Nano-Paddle-Wheel with a Single-File Metal Joint: Formation of Multi-Planar Tetracoordinated-Carbon (ptC) Strips The Journal of Physical Chemistry C. 116: 11378-11385. DOI: 10.1021/Jp302115N  0.523
2012 Guo H, Zhao Y, Lu N, Kan E, Zeng XC, Wu X, Yang J. Tunable Magnetism in a Nonmetal-Substituted ZnO Monolayer: A First-Principles Study Journal of Physical Chemistry C. 116: 11336-11342. DOI: 10.1021/Jp2125069  0.302
2012 Li H, Zeng XC. Two dimensional epitaxial Water Adlayer on Mica with graphene coating: An ab initio molecular dynamics study Journal of Chemical Theory and Computation. 8: 3034-3043. DOI: 10.1021/Ct300476F  0.307
2011 Kaneko T, Akimoto T, Yasuoka K, Mitsutake A, Zeng XC. Size-Dependent Phase Changes in Water Clusters. Journal of Chemical Theory and Computation. 7: 3083-3087. PMID 26598151 DOI: 10.1021/Ct200458M  0.308
2011 Zhou R, Wei X, He K, Shield JE, Sellmyer DJ, Zeng XC. Theoretical and experimental characterization of structures of MnAu nanoclusters in the size range of 1-3 nm. Acs Nano. 5: 9966-76. PMID 22106816 DOI: 10.1021/Nn203739D  0.337
2011 Gao Y, Shao N, Pei Y, Chen Z, Zeng XC. Catalytic activities of subnanometer gold clusters (Au₁₆-Au₁₈, Au₂₀, and Au₂₇-Au₃₅) for CO oxidation. Acs Nano. 5: 7818-29. PMID 21888432 DOI: 10.1021/Nn201817B  0.347
2011 Zhang Z, Zeng XC, Guo W. Fluorinating hexagonal boron nitride into diamond-like nanofilms with tunable band gap and ferromagnetism. Journal of the American Chemical Society. 133: 14831-8. PMID 21834534 DOI: 10.1021/Ja206703X  0.306
2011 Zhao Y, Wu X, Yang J, Zeng XC. Ab initio theoretical study of non-covalent adsorption of aromatic molecules on boron nitride nanotubes. Physical Chemistry Chemical Physics : Pccp. 13: 11766-72. PMID 21603684 DOI: 10.1039/C1Cp20534J  0.328
2011 Wu M, Wu X, Pei Y, Wang Y, Zeng XC. Three-dimensional network model of carbon containing only sp2-carbon bonds and boron nitride analogues. Chemical Communications (Cambridge, England). 47: 4406-8. PMID 21394348 DOI: 10.1039/C0Cc05738J  0.489
2011 Pal R, Wang LM, Huang W, Wang LS, Zeng XC. 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). The Journal of Chemical Physics. 134: 054306. PMID 21303119 DOI: 10.1063/1.3533443  0.757
2011 Pei Y, Shao N, Li H, Jiang DE, Zeng XC. Hollow polyhedral structures in small gold-sulfide clusters. Acs Nano. 5: 1441-9. PMID 21271741 DOI: 10.1021/Nn103217Z  0.327
2011 Wu M, Zeng XC. Transition-metal-molecular sandwich nanowires as magnetic on/off switch Applied Physics Letters. 99: 53121. DOI: 10.1063/1.3624458  0.513
2011 Pei Y, Zeng XC. Elastic properties of poly(vinyldene fluoride) (PVDF) crystals: A density functional theory study Journal of Applied Physics. 109. DOI: 10.1063/1.3574653  0.331
2011 Pal R, Huang W, Wang YL, Hu HS, Bulusu S, Xiong XG, Li J, Wang LS, Zeng XC. Chemisorption-induced 2D-3D-2D structural transitions in gold heptamer: (CO)nAu7- (n = 1-4) Journal of Physical Chemistry Letters. 2: 2288-2293. DOI: 10.1021/Jz201023Q  0.735
2011 Zhou R, Liu R, Li L, Wu X, Zeng XC. Carbon Nanotube Superarchitectures: An Ab Initio Study Journal of Physical Chemistry C. 115: 18174-18185. DOI: 10.1021/Jp206212C  0.366
2011 Dhôtel A, Li H, Fernandez-Ballester L, Delbreilh L, Youssef B, Zeng XC, Tan L. Supramolecular Nanolayer Reconfiguration after Molecular Intercalation Journal of Physical Chemistry C. 115: 10351-10356. DOI: 10.1021/Jp112025P  0.307
2011 Wu M, Wu X, Pei Y, Zeng XC. Inorganic nanoribbons with unpassivated zigzag edges: Half metallicity and edge reconstruction Nano Research. 4: 233-239. DOI: 10.1007/S12274-010-0074-9  0.539
2010 Li H, Pei Y, Zeng XC. Two-dimensional to three-dimensional structural transition of gold cluster Au10 during soft landing on TiO2 surface and its effect on CO oxidation. The Journal of Chemical Physics. 133: 134707. PMID 20942555 DOI: 10.1063/1.3485291  0.372
2010 Shao N, Huang W, Gao Y, Wang LM, Li X, Wang LS, Zeng XC. Probing the structural evolution of medium-sized gold clusters: Au(n)(-) (n = 27-35). Journal of the American Chemical Society. 132: 6596-605. PMID 20405837 DOI: 10.1021/Ja102145G  0.378
2010 Pei Y, Shao N, Gao Y, Zeng XC. Investigating active site of gold nanoparticle Au55(PPh3)12Cl6 in selective oxidation. Acs Nano. 4: 2009-20. PMID 20359242 DOI: 10.1021/Nn100184M  0.306
2010 Wu M, Pei Y, Zeng XC. Planar tetracoordinate carbon strips in edge decorated graphene nanoribbon. Journal of the American Chemical Society. 132: 5554-5. PMID 20355698 DOI: 10.1021/Ja1002026  0.517
2010 Wang LM, Pal R, Huang W, Zeng XC, Wang LS. Observation of earlier two-to-three dimensional structural transition in gold cluster anions by isoelectronic substitution: MAu(n)(-) (n=8-11; M=Ag,Cu). The Journal of Chemical Physics. 132: 114306. PMID 20331296 DOI: 10.1063/1.3356046  0.756
2010 Gao Y, Shao N, Pei Y, Zeng XC. Icosahedral crown gold nanocluster au(43)cu(12) with high catalytic activity. Nano Letters. 10: 1055-62. PMID 20155966 DOI: 10.1021/Nl100017U  0.343
2010 Huang W, Pal R, Wang LM, Zeng XC, Wang LS. Isomer identification and resolution in small gold clusters. The Journal of Chemical Physics. 132: 054305. PMID 20136314 DOI: 10.1063/1.3299292  0.752
2010 Shang B, Yuan LF, Zeng XC, Yang J. Ab initio prediction of amorphous B84. The Journal of Physical Chemistry. A. 114: 2245-9. PMID 20095546 DOI: 10.1021/Jp907976Y  0.35
2010 Zhu L, Wang J, Zhang T, Ma L, Lim CW, Ding F, Zeng XC. Mechanically robust tri-wing graphene nanoribbons with tunable electronic and magnetic properties. Nano Letters. 10: 494-8. PMID 20058872 DOI: 10.1021/Nl903278W  0.56
2010 Gao Y, Zhao Y, Zeng XC. Reexamination of low energy structures of Au4̄ and Au 4 Journal of Theoretical and Computational Chemistry. 9: 1-7. DOI: 10.1142/S0219633610005499  0.357
2010 Wu M, Zhang Z, Zeng XC. Charge-injection induced magnetism and half metallicity in single-layer hexagonal group III/V (BN, BP, AlN, AlP) systems Applied Physics Letters. 97. DOI: 10.1063/1.3484957  0.517
2010 Yoo S, Aprà E, Zeng XC, Xantheas SS. High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16 Journal of Physical Chemistry Letters. 1: 3122-3127. DOI: 10.1021/Jz101245S  0.348
2010 Wu M, Wu X, Gao Y, Zeng XC. Patterned Hydrogenation of Graphene: Magnetic Quantum Dot Array Journal of Physical Chemistry C. 114: 139-142. DOI: 10.1021/Jp9086128  0.509
2010 Wu G, Wang J, Zeng XC, Hu H, Ding F. Controlling Cross Section of Carbon Nanotubes via Selective Hydrogenation Journal of Physical Chemistry C. 114: 11753-11757. DOI: 10.1021/Jp102005K  0.476
2010 Rojas G, Chen X, Bravo C, Kim JH, Kim JS, Xiao J, Dowben PA, Gao Y, Zeng XC, Choe W, Enders A. Self-assembly and properties of nonmetalated tetraphenyl-porphyrin on metal substrates Journal of Physical Chemistry C. 114: 9408-9415. DOI: 10.1021/Jp1012957  0.334
2010 Wu M, Wu X, Zeng XC. Exploration of half metallicity in edge-modified graphene nanoribbons Journal of Physical Chemistry C. 114: 3937-3944. DOI: 10.1021/Jp100027W  0.55
2010 Bai J, Tanaka H, Zeng XC. Graphene-like bilayer hexagonal silicon polymorph Nano Research. 3: 694-700. DOI: 10.1007/S12274-010-0032-6  0.324
2009 Huang W, Bulusu S, Pal R, Zeng XC, Wang LS. CO chemisorption on the surfaces of the golden cages. The Journal of Chemical Physics. 131: 234305. PMID 20025327 DOI: 10.1063/1.3273326  0.748
2009 An W, Zeng XC, Turner CH. First-principles study of methane dehydrogenation on a bimetallic Cu/Ni(111) surface. The Journal of Chemical Physics. 131: 174702. PMID 19895030 DOI: 10.1063/1.3254383  0.46
2009 Wu X, Zeng XC. Double metallocene nanowires. Journal of the American Chemical Society. 131: 14246-14248. PMID 19807178 DOI: 10.1021/Ja904912Z  0.334
2009 Pei Y, Gao Y, Shao N, Zeng XC. Thiolate-protected Au20(SR)16 cluster: prolate Au8 core with new [Au3(SR)4] staple motif. Journal of the American Chemical Society. 131: 13619-21. PMID 19725501 DOI: 10.1021/Ja905359B  0.348
2009 Killblane C, Gao Y, Shao N, Zeng XC. Search for lowest-energy nonclassical fullerenes III: C22. The Journal of Physical Chemistry. A. 113: 8839-44. PMID 19719300 DOI: 10.1021/Jp9016745  0.778
2009 Gao Y, Huang W, Woodford J, Wang LS, Zeng XC. Detecting weak interactions between Au- and gas molecules: a photoelectron spectroscopic and ab initio study. Journal of the American Chemical Society. 131: 9484-5. PMID 19537810 DOI: 10.1021/Ja903043D  0.303
2009 Zhang X, Wang J, Zeng XC. Ab initio study of structural, electronic, and magnetic properties of V(n)(C(60))(m) complexes. The Journal of Physical Chemistry. A. 113: 5406-13. PMID 19402717 DOI: 10.1021/Jp8064272  0.506
2009 Huang W, Bulusu S, Pal R, Zeng XC, Wang LS. Structural transition of gold nanoclusters: from the golden cage to the golden pyramid. Acs Nano. 3: 1225-30. PMID 19371073 DOI: 10.1021/Nn900232D  0.749
2009 Zhang X, Wang J, Gao Y, Zeng XC. Ab initio study of structural and magnetic properties of TM(n)(ferrocene)(n+1) (TM = Sc, Ti, V, Mn) sandwich clusters and nanowires (n = infinity). Acs Nano. 3: 537-45. PMID 19256546 DOI: 10.1021/Nn800794C  0.492
2009 Pal R, Wang LM, Huang W, Wang LS, Zeng XC. Structural evolution of doped gold clusters: MAu(x)(-) (M = Si, Ge, Sn; x = 5-8). Journal of the American Chemical Society. 131: 3396-404. PMID 19216568 DOI: 10.1021/Ja810093T  0.749
2009 Wang LM, Pal R, Huang W, Zeng XC, Wang LS. Tuning the electronic properties of the golden buckyball by endohedral doping: M@Au16(-) (M = Ag,Zn,In). The Journal of Chemical Physics. 130: 051101. PMID 19206949 DOI: 10.1063/1.3073884  0.746
2009 Shao N, Pei Y, Gao Y, Zeng XC. Onset of double helical structure in small-sized homoleptic gold thiolate clusters. The Journal of Physical Chemistry. A. 113: 629-32. PMID 19132848 DOI: 10.1021/Jp810447K  0.337
2009 Jiang J, Lima OV, Pei Y, Zeng XC, Tan L, Forsythe E. Dipole-induced, thermally stable lamellar structure by polar aromatic silane. Journal of the American Chemical Society. 131: 900-1. PMID 19125570 DOI: 10.1021/Ja808103H  0.326
2009 Killblane C, Gao Y, Zeng XC. Theoretical optical absorption and photoelectron spectra of small endohedral gold clusters Journal of Computational and Theoretical Nanoscience. 6: 359-363. DOI: 10.1166/Jctn.2009.1043  0.788
2009 Wang L, Bai J, Lechtken A, Huang W, Schooss D, Kappes MM, Zeng XC, Wang L. Magnetic doping of the golden cage clusterM@Au16−(M=Fe,Co,Ni) Physical Review B. 79. DOI: 10.1103/Physrevb.79.033413  0.315
2009 Wu M, Wu X, Gao Y, Zeng XC. Materials design of half-metallic graphene and graphene nanoribbons Applied Physics Letters. 94: 223111. DOI: 10.1063/1.3143611  0.499
2009 Yoo S, Shao N, Zeng XC. Reexamine structures and relative stability of medium-sized silicon clusters: Low-lying endohedral fullerene-like clusters Si30-Si38 Physics Letters, Section a: General, Atomic and Solid State Physics. 373: 3757-3760. DOI: 10.1016/J.Physleta.2009.08.009  0.337
2008 Gao Y, Shao N, Zeng XC. Ab initio study of thiolate-protected Au102 nanocluster. Acs Nano. 2: 1497-503. PMID 19206321 DOI: 10.1021/Nn800268W  0.359
2008 Kan E, Wu X, Li Z, Zeng XC, Yang J, Hou JG. Half-metallicity in hybrid BCN nanoribbons Journal of Chemical Physics. 129: 84712-84712. PMID 19044846 DOI: 10.1063/1.2971187  0.304
2008 Gao Y, Shao N, Zeng XC. Medium-sized double magic metal clusters: Al@Cu(54) (-) and Al@Ag(54) (-). The Journal of Chemical Physics. 129: 084703. PMID 19044837 DOI: 10.1063/1.2969083  0.329
2008 Pei Y, An W, Ito K, Schleyer Pv, Zeng XC. Planar pentacoordinate carbon in CAl5(+): a global minimum. Journal of the American Chemical Society. 130: 10394-400. PMID 18613665 DOI: 10.1021/Ja803365X  0.491
2008 Pei Y, Gao Y, Zeng XC. Structural prediction of thiolate-protected Au38: a face-fused bi-icosahedral Au core. Journal of the American Chemical Society. 130: 7830-2. PMID 18517203 DOI: 10.1021/Ja802975B  0.357
2008 Shao N, Bulusu S, Zeng XC. Search for lowest-energy structure of Zintl dianion Si(12)(2-), Ge(12)(2-), and Sn(12)(2-). The Journal of Chemical Physics. 128: 154326. PMID 18433228 DOI: 10.1063/1.2897918  0.301
2008 An W, Shao N, Bulusu S, Zeng XC. Ab initio calculation of carbon clusters. II. Relative stabilities of fullerene and nonfullerene C24. The Journal of Chemical Physics. 128: 084301. PMID 18315040 DOI: 10.1063/1.2831917  0.521
2008 Li G, Sabirianov RF, Lu J, Zeng XC, Mei W. Electronic and magnetic properties of endohedrally doped fullerene Mn@C60: A total energy study Journal of Chemical Physics. 128: 74304. PMID 18298146 DOI: 10.1063/1.2828535  0.303
2008 Pal R, Cui LF, Bulusu S, Zhai HJ, Wang LS, Zeng XC. Probing the electronic and structural properties of doped aluminum clusters: MAl12- (M=Li, Cu, and Au). The Journal of Chemical Physics. 128: 024305. PMID 18205448 DOI: 10.1063/1.2805386  0.749
2008 An W, Pei Y, Zeng XC. CO oxidation catalyzed by single-walled helical gold nanotube. Nano Letters. 8: 195-202. PMID 18095733 DOI: 10.1021/Nl072409T  0.471
2008 Pal R, Bulusu S, Zeng X. Exploring the lowest-energy structures of group IV tetra-aurides: XAu4 (X=C, Si, Ge, Sn) Journal of Computational Methods in Sciences and Engineering. 7: 185-193. DOI: 10.3233/Jcm-2007-73-402  0.735
2008 Gao Y, Shao N, Bulusu S, Zeng XC. Effective CO oxidation on endohedral gold-cage nanoclusters Journal of Physical Chemistry C. 112: 8234-8238. DOI: 10.1021/Jp801262V  0.344
2008 An W, Wu X, Zeng XC. Adsorption of O2, H2, CO, NH3, and NO 2 on ZnO nanotube: A density functional theory study Journal of Physical Chemistry C. 112: 5747-5755. DOI: 10.1021/Jp711105D  0.489
2008 Wu X, Gao Y, Zeng XC. Hydrogen storage in pillared Li-dispersed boron carbide nanotubes Journal of Physical Chemistry C. 112: 8458-8463. DOI: 10.1021/Jp710022Y  0.332
2008 Wu X, Zeng XC. Sawtooth-like graphene nanoribbon Nano Research. 1: 40-45. DOI: 10.1007/S12274-008-8001-Z  0.321
2007 Wang LM, Bulusu S, Huang W, Pal R, Wang LS, Zeng XC. Doping the golden cage Au16(-) with Si, Ge, and Sn. Journal of the American Chemical Society. 129: 15136-7. PMID 18004861 DOI: 10.1021/Ja077465A  0.745
2007 Pei Y, Gao Y, Zeng XC. Exohedral silicon fullerenes: SiNPtN/2 (20The Journal of Chemical Physics. 127: 044704. PMID 17672714 DOI: 10.1063/1.2749514  0.301
2007 Wang J, Bai J, Jellinek J, Zeng XC. Gold-coated transition-metal anion [Mn13@Au20]- with ultrahigh magnetic moment. Journal of the American Chemical Society. 129: 4110-1. PMID 17367134 DOI: 10.1021/Ja0664234  0.521
2007 Wang LM, Bulusu S, Zhai HJ, Zeng XC, Wang LS. Doping golden buckyballs:Cu@Au16- and Cu@Au17- cluster anions. Angewandte Chemie (International Ed. in English). 46: 2915-8. PMID 17351999 DOI: 10.1002/Anie.200700060  0.365
2007 Sabirianov RF, Mei WN, Lu J, Gao Y, Zeng XC, Bolskar RD, Jeppson P, Wu N, Caruso AN, Dowben PA. Correlation effects and electronic structure of Gd@C60 Journal of Physics Condensed Matter. 19. DOI: 10.1088/0953-8984/19/8/082201  0.318
2007 Gao Y, Zeng XC. Ab initio study of hydrogen adsorption on benzenoid linkers in metal-organic framework materials Journal of Physics Condensed Matter. 19. DOI: 10.1088/0953-8984/19/38/386220  0.324
2007 An W, Wu X, Yang JL, Zeng XC. Adsorption and Surface Reactivity on Single-Walled Boron Nitride Nanotubes Containing Stone−Wales Defects Journal of Physical Chemistry C. 111: 14105-14112. DOI: 10.1021/Jp072443W  0.479
2007 Gu X, Bulusu S, Li X, Zeng XC, Li J, Gong XG, Wang LS. Au34-: A fluxional core-shell cluster Journal of Physical Chemistry C. 111: 8228-8232. DOI: 10.1021/Jp071960B  0.384
2007 Bulusu S, Li X, Wang LS, Zeng XC. Structural transitions from pyramidal to fused planar to tubular to core/shell compact in gold clusters: Aun- (n = 21-25) Journal of Physical Chemistry C. 111: 4190-4198. DOI: 10.1021/Jp068897V  0.361
2006 Bulusu S, Zeng XC. Structures and relative stability of neutral gold clusters: Au n (n=15-19) Journal of Chemical Physics. 125. PMID 17059251 DOI: 10.1063/1.2352755  0.379
2006 Bulusu S, Yoo S, Aprà E, Xantheas S, Zeng XC. Lowest-energy structures of water clusters (H2O)11 and (H2O)13. The Journal of Physical Chemistry. A. 110: 11781-4. PMID 17048809 DOI: 10.1021/Jp0655726  0.31
2006 Bykov TV, Zeng XC. Homogeneous nucleation at high supersaturation and heterogeneous nucleation on microscopic wettable particles: A hybrid thermodynamic/density-functional theory. The Journal of Chemical Physics. 125: 144515. PMID 17042617 DOI: 10.1063/1.2357937  0.785
2006 Gao Y, Bulusu S, Zeng XC. A global search of highly stable gold-covered bimetallic clusters M@Au(n) (n=8-17): endohedral gold clusters. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 2275-8. PMID 17009281 DOI: 10.1002/Cphc.200600472  0.304
2006 Wu X, An W, Zeng XC. Chemical functionalization of boron-nitride nanotubes with NH3 and amino functional groups. Journal of the American Chemical Society. 128: 12001-6. PMID 16953642 DOI: 10.1021/Ja063653+  0.48
2006 An W, Wu X, Zeng XC. Effect of apical defects and doped atoms on field emission of boron nitride nanocones. The Journal of Physical Chemistry. B. 110: 16346-52. PMID 16913762 DOI: 10.1021/Jp063407K  0.471
2006 Shao N, Gao Y, Yoo S, An W, Zeng XC. Search for lowest-energy fullerenes: C98 to C110. The Journal of Physical Chemistry. A. 110: 7672-6. PMID 16774213 DOI: 10.1021/Jp0624092  0.477
2006 Bulusu S, Li X, Wang LS, Zeng XC. Evidence of hollow golden cages. Proceedings of the National Academy of Sciences of the United States of America. 103: 8326-30. PMID 16714382 DOI: 10.1073/Pnas.0600637103  0.307
2006 An W, Bulusu S, Gao Y, Zeng XC. Relative stability of planar versus double-ring tubular isomers of neutral and anionic boron cluster B20 and B20-. The Journal of Chemical Physics. 124: 154310. PMID 16674229 DOI: 10.1063/1.2187003  0.519
2006 Yoo S, Shao N, Koehler C, Fraunhaum T, Zeng XC. Structures and relative stability of medium-sized silicon clusters. V. Low-lying endohedral fullerenelike clusters Si31-Si40 and Si45. The Journal of Chemical Physics. 124: 164311. PMID 16674139 DOI: 10.1063/1.2191494  0.351
2006 Bai J, Cui LF, Wang J, Yoo S, Li X, Jellinek J, Koehler C, Frauenheim T, Wang LS, Zeng XC. Structural evolution of anionic silicon clusters SiN (20 The Journal of Physical Chemistry. A. 110: 908-12. PMID 16419988 DOI: 10.1021/Jp055874S  0.54
2006 Park K, Pederson MR, Boyer LL, Mei WN, Sabirianov RF, Zeng XC, Bulusu S, Curran S, Dewald J, Day E, Adenwalla S, Diaz M, Rosa LG, Balaz S, Dowben PA. Electronic structure and vibrational spectra of C2 B10 -based clusters and films Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.035109  0.356
2006 Bykov TV, Zeng XC. Homogeneous nucleation at high supersaturation and heterogeneous nucleation on microscopic wettable particles: A hybrid thermodynamicdensity-functional theory Journal of Chemical Physics. 125. DOI: 10.1063/1.2357937  0.785
2006 Wu X, Zeng XC. Adsorption of transition-metal atoms on boron nitride nanotube: A density-functional study Journal of Chemical Physics. 125. DOI: 10.1063/1.2218841  0.314
2006 Wu X, Yang JL, Zeng XC. Adsorption of hydrogen molecules on the platinum-doped boron nitride nanotubes Journal of Chemical Physics. 125. DOI: 10.1063/1.2210933  0.305
2006 Yoo S, Zeng XC. Search for global-minimum geometries of medium-sized germanium clusters. II. Motif-based low-lying clusters Ge 21 - Ge 29 Journal of Chemical Physics. 124. DOI: 10.1063/1.2192783  0.348
2006 Yoo S, Zeng XC. Structures and relative stability of medium-sized silicon clusters. IV. Motif-based low-lying clusters Si 21-Si 30 Journal of Chemical Physics. 124. DOI: 10.1063/1.2165181  0.33
2006 Shao N, Gao Y, Yoo S, An W, Zeng XC. Erratum: Search for lowest-energy fullerenes: C98 to C 110 (Journal of Physical Chemistry A (2006) 110A (7672)) Journal of Physical Chemistry A. 110. DOI: 10.1021/Jp063746D  0.425
2006 Wu X, An W, Zeng XC. Chemical functionalization of boron-nitride nanotubes with NH3 and amino functional groups Journal of the American Chemical Society. 128: 12001-12006. DOI: 10.1021/ja063653+  0.415
2006 Lu J, Mei W, Gao Y, Zeng XC, Jing M, Li G, Sabirianov RF, Gao Z, You L, Xu J, Yu D, Ye H. Structural and electronic properties of Gd@C60: All-electron relativistic total-energy study Chemical Physics Letters. 425: 82-84. DOI: 10.1016/J.Cplett.2006.04.098  0.317
2005 Koishi T, Yasuoka K, Ebisuzaki T, Yoo S, Zeng XC. Large-scale molecular-dynamics simulation of nanoscale hydrophobic interaction and nanobubble formation. The Journal of Chemical Physics. 123: 204707. PMID 16351293 DOI: 10.1063/1.2102906  0.322
2005 Gao Y, Bulusu S, Zeng XC. Gold-caged metal clusters with large HOMO-LUMO gap and high electron affinity. Journal of the American Chemical Society. 127: 15680-1. PMID 16277491 DOI: 10.1021/Ja055407O  0.338
2005 Lei YA, Bykov T, Yoo S, Zeng XC. The Tolman length: is it positive or negative? Journal of the American Chemical Society. 127: 15346-15347. PMID 16262379 DOI: 10.1021/Ja054297I  0.765
2005 An W, Gao Y, Bulusu S, Zeng XC. Ab initio calculation of bowl, cage, and ring isomers of C20 and C20-. The Journal of Chemical Physics. 122: 204109. PMID 15945715 DOI: 10.1063/1.1903946  0.511
2005 Bulusu S, Yoo S, Zeng XC. Search for global minimum geometries for medium sized germanium clusters: Ge12-Ge20. The Journal of Chemical Physics. 122: 164305. PMID 15945682 DOI: 10.1063/1.1883647  0.332
2005 Parra RD, Bulusu S, Zeng XC. Cooperative effects in two-dimensional ring-like networks of three-center hydrogen bonding interactions. The Journal of Chemical Physics. 122: 184325. PMID 15918722 DOI: 10.1063/1.1895713  0.312
2005 Kiran B, Bulusu S, Zhai HJ, Yoo S, Zeng XC, Wang LS. Planar-to-tubular structural transition in boron clusters: B20 as the embryo of single-walled boron nanotubes. Proceedings of the National Academy of Sciences of the United States of America. 102: 961-4. PMID 15644450 DOI: 10.1073/Pnas.0408132102  0.347
2005 Zhao J, Wang J, Jellinek J, Yoo S, Zeng XC. Stuffed fullerene structures for medium-sized silicon clusters The European Physical Journal D. 34: 35-37. DOI: 10.1140/Epjd/E2005-00113-X  0.536
2005 Gao Y, Zeng XC. M4 @ Si28 (M=Al,Ga): Metal-encapsulated tetrahedral silicon fullerene Journal of Chemical Physics. 123. DOI: 10.1063/1.2121568  0.358
2005 Yoo S, Zeng XC. Structures and stability of medium-sized silicon clusters. III. Reexamination of motif transition in growth pattern from Si 15 to Si 20 Journal of Chemical Physics. 123. DOI: 10.1063/1.2043127  0.333
2005 Gao Y, Zeng XC. Au42: An alternative icosahedral golden fullerene cage Journal of the American Chemical Society. 127: 3698-3699. DOI: 10.1021/Ja050435S  0.365
2005 Yoo S, Zeng XC. Motif transition in growth patterns of small to medium-sized silicon clusters Angewandte Chemie - International Edition. 44: 1491-1494. DOI: 10.1002/Anie.200461753  0.321
2004 Yoo S, Zhao J, Wang J, Zeng XC. Endohedral silicon fullerenes sinN (27 < or = N < or = 39). Journal of the American Chemical Society. 126: 13845-9. PMID 15493945 DOI: 10.1021/Ja046861F  0.475
2004 Yoo S, Zeng XC, Morris JR. The melting lines of model silicon calculated from coexisting solid-liquid phases. The Journal of Chemical Physics. 120: 1654-6. PMID 15268293 DOI: 10.1063/1.1633754  0.314
2004 Zhu X-, Zeng XC, Lei YA, Pan B. Structures and stability of medium silicon clusters. II. Ab initio molecular orbital calculations of Si12-Si20. Journal of Chemical Physics. 120: 8985-8995. PMID 15267834 DOI: 10.1063/1.1690755  0.347
2004 Bai J, Zeng XC, Tanaka H, Zeng JY. Metallic single-walled silicon nanotubes Proceedings of the National Academy of Sciences of the United States of America. 101: 2664-2668. PMID 14981266 DOI: 10.1073/Pnas.0308467101  0.316
2003 Yoo S, Zeng XC, Zhu X, Bai J. Possible lowest-energy geometry of silicon clusters Si21 and Si25. Journal of the American Chemical Society. 125: 13318-13319. PMID 14583002 DOI: 10.1021/Ja0365678  0.323
2003 Yoo S, Zeng XC. Global geometry optimization of silicon clusters described by three empirical potentials Journal of Chemical Physics. 119: 1442-1450. DOI: 10.1063/1.1581849  0.317
2003 Bai J, Su CR, Parra RD, Zeng XC, Tanaka H, Koga K, Li JM. Ab initio studies of quasi-one-dimensional pentagon and hexagon ice nanotubes Journal of Chemical Physics. 118: 3913-3916. DOI: 10.1063/1.1555091  0.345
2003 Slovák J, Tanaka H, Koga K, Zeng XC. Computer simulation of bilayer ice: structures and thermodynamics Physica a-Statistical Mechanics and Its Applications. 319: 163-174. DOI: 10.1016/S0378-4371(02)01384-5  0.318
2002 Bykov TV, Zeng XC. Heterogeneous nucleation on mesoscopic wettable particles: A hybrid thermodynamic/density-functional theory Journal of Chemical Physics. 117: 1851-1868. DOI: 10.1063/1.1485733  0.785
2001 Yoo S, Oh KJ, Zeng XC. Monte Carlo simulation of homogeneous binary vapor-liquid nucleation: Mutual enhancement of nucleation in a partially miscible system Journal of Chemical Physics. 115: 8518-8524. DOI: 10.1063/1.1409364  0.338
2001 Warshavsky VB, Bykov TV, Zeng XC. Effects of external electric field on the interfacial properties of weakly dipolar fluid Journal of Chemical Physics. 114: 504-512. DOI: 10.1063/1.1329345  0.771
2001 Slovák J, Tanaka H, Koga K, Zeng XC. Computer simulation of water–ice transition in hydrophobic nanopores Physica a-Statistical Mechanics and Its Applications. 292: 87-101. DOI: 10.1016/S0378-4371(00)00579-3  0.318
2000 Koga K, Tanaka H, Zeng XC. First-order transition in confined water between high-density liquid and low-density amorphous phases Nature. 408: 564-567. PMID 11117739 DOI: 10.1038/35046035  0.306
2000 Yasuoka K, Gao GT, Zeng XC. Molecular dynamics simulation of supersaturated vapor nucleation in slit pore Journal of Chemical Physics. 112: 4279-4285. DOI: 10.1063/1.480973  0.325
2000 Oh KJ, Zeng XC. A small-system ensemble Monte Carlo simulation of supersaturated vapor: Evaluation of barrier to nucleation Journal of Chemical Physics. 112: 294-300. DOI: 10.1063/1.480580  0.342
1999 Slovák J, Koga K, Tanaka H, Zeng XC. Confined water in hydrophobic nanopores: Dynamics of freezing into bilayer ice Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. 60: 5833-5840. PMID 11970482 DOI: 10.1103/Physreve.60.5833  0.317
1999 Bykov TV, Zeng XC. A patching model for surface tension of spherical droplet and Tolman length. II Journal of Chemical Physics. 111: 10602-10610. DOI: 10.1063/1.480434  0.781
1999 Bykov TV, Zeng XC. A patching model for surface tension and the Tolman length Journal of Chemical Physics. 111: 3705-3713. DOI: 10.1063/1.479650  0.782
1999 Parra RD, Zeng XC. Hydrogen bonding and cooperative effects in mixed dimers and trimers of methanol and trifluoromethanol: An ab initio study Journal of Chemical Physics. 110: 6329-6338. DOI: 10.1063/1.478537  0.304
1999 Oh KJ, Zeng XC. Formation free energy of clusters in vapor-liquid nucleation: A Monte Carlo simulation study Journal of Chemical Physics. 110: 4471-4476. DOI: 10.1063/1.478331  0.334
1999 Koga K, Zeng XC. Thermodynamic expansion of nucleation free-energy barrier and size of critical nucleus near the vapor-liquid coexistence Journal of Chemical Physics. 110: 3466-3471. DOI: 10.1063/1.478214  0.308
1999 Gao GT, Oh KJ, Zeng XC. Effect of uniform electric field on homogeneous vapor–liquid nucleation and phase equilibria. II. Extended simple point charge model water Journal of Chemical Physics. 110: 2533-2538. DOI: 10.1063/1.477959  0.318
1999 Tanaka H, Yamamoto R, Koga K, Zeng XC. Can thin disk-like ice clusters be more stable than compact droplet-like ice clusters? Chemical Physics Letters. 304: 378-384. DOI: 10.1016/S0009-2614(99)00293-6  0.319
1998 Oh KJ, Gao GT, Zeng XC. The effect of a uniform electric field on homogeneous vapor–liquid nucleation in a dipolar fluid. I. Stockmayer fluid Journal of Chemical Physics. 109: 8435-8441. DOI: 10.1063/1.477507  0.324
1998 Oh KJ, Zeng XC. Contribution of the center-of-mass fluctuation of a liquid cluster to the free energy: A Monte Carlo simulation study Journal of Chemical Physics. 108: 4683-4684. DOI: 10.1063/1.475879  0.325
1998 Parra RD, Zeng XC. Rotational barrier for 1,1-difluoroethane, 1,1,1,2-tetrafluoroethane, pentafluoroethane, and hexafluoroethane: A density functional and ab initio molecular orbital study Journal of Physical Chemistry A. 102: 654-658. DOI: 10.1021/Jp972893W  0.307
1997 Oh KJ, Zeng XC, Reiss H. Toward a molecular theory of vapor-phase nucleation. V. Self-consistency in the decoupled dimer limit Journal of Chemical Physics. 107: 1242-1246. DOI: 10.1063/1.474135  0.331
1997 Gao GT, Zeng XC, Wang W. Vapor-liquid coexistence of quasi-two-dimensional Stockmayer fluids Journal of Chemical Physics. 106: 3311-3317. DOI: 10.1063/1.473079  0.316
1997 Parra RD, Zeng XC. Staggered and eclipsed conformations of C2F6: A systematic ab initio study Journal of Fluorine Chemistry. 83: 51-60. DOI: 10.1016/S0022-1139(96)03573-7  0.313
1996 Zeng XC, Oxtoby DW, Cheng E. Thermal nucleation and cavitation in helium-3 fluids Journal of Chemical Physics. 104: 3726-3731. DOI: 10.1063/1.471027  0.541
1996 Zeng XC. Gas-liquid nucleation in two-dimensional fluids Journal of Chemical Physics. 104: 2699-2704. DOI: 10.1063/1.470991  0.31
1994 Zeng XC, Kivelson D, Tarjus G. Reexamination of the depolarized-light-scattering spectra of glass-forming liquids. Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. 50: 1711-1716. PMID 9962158 DOI: 10.1103/Physreve.50.1711  0.517
1994 Zeng XC, Kivelson D, Tarjus G. Comment on "Glass transition in colloidal hard spheres: Mode-coupling theory analysis" Physical Review Letters. 72: 1772. DOI: 10.1103/PhysRevLett.72.1772  0.478
1994 Zeng XC, Kivelson D, Tarjus G. Reexamination of the depolarized-light-scattering spectra of glass-forming liquids Physical Review E. 50: 1711-1716. DOI: 10.1103/PhysRevE.50.1711  0.463
1994 Zeng XC, Kivelson D, Tarjus G. Some consequences of the α/β bifurcation of relaxations in supercooled liquids Journal of Non-Crystalline Solids. 172: 61-68. DOI: 10.1016/0022-3093(94)90417-0  0.478
1992 Zeng XC, Oxtoby DW. Free surface of the Bose Lennard-Jones fluid at 0 K: A density-functional perturbation approach. Physical Review. A. 45: 6113-6115. PMID 9907713 DOI: 10.1103/Physreva.45.6113  0.568
1992 Zeng XC, Oxtoby DW, Tang H, Freed KF. On square-gradient theories of polymer blend interfaces The Journal of Chemical Physics. 96: 4816-4817. DOI: 10.1063/1.462771  0.527
1991 Zeng XC, Oxtoby DW, Rosenfeld Y. Freezing of a two-dimensional binary hard-disk liquid: A density-functional approach. Physical Review. A. 43: 2064-2067. PMID 9905252 DOI: 10.1103/Physreva.43.2064  0.554
1991 Zeng XC, Stroud D, Chung JS. Monte Carlo studies of percolation in a superconducting array Physical Review B. 43: 3042-3047. DOI: 10.1103/Physrevb.43.3042  0.513
1991 Zeng XC, Oxtoby DW. Binary homogeneous nucleation theory for the gas-liquid transition: A nonclassical approach Journal of Chemical Physics. 95: 5940-5947. DOI: 10.1063/1.461615  0.571
1991 Zeng XC, Oxtoby DW. Gas–liquid nucleation in Lennard‐Jones fluids Journal of Chemical Physics. 94: 4472-4478. DOI: 10.1063/1.460603  0.561
1991 Zeng XC, Oxtoby DW. Gas-liquid nucleation in Lennard-Jones fluids The Journal of Chemical Physics. 94: 4472-4478.  0.474
1990 Zeng XC, Oxtoby DW. Mapping of a solid onto an effective liquid. Physical Review. A. 41: 7094-7096. PMID 9903139 DOI: 10.1103/Physreva.41.7094  0.52
1990 Zeng XC, Oxtoby DW. Applications of modified weighted density functional theory: Freezing of simple liquids The Journal of Chemical Physics. 93: 2692-2700. DOI: 10.1063/1.458907  0.564
1990 Zeng XC, Oxtoby DW. Density functional theory for freezing of a binary hard sphere liquid The Journal of Chemical Physics. 93: 4357-4363. DOI: 10.1063/1.458719  0.575
1989 Zeng XC, Hui PM, Bergman DJ, Stroud D. Correlation and clustering in the optical properties of composites: A numerical study. Physical Review. B, Condensed Matter. 39: 13224-13230. PMID 9948223 DOI: 10.1103/Physrevb.39.13224  0.565
1989 Zeng XC, Stroud D. Ginzburg-Landau theory for the solid-liquid interface of bcc elements. II. Application to the classical one-component plasma, the Wigner crystal, and He4 Physical Review A. 39: 4761-4766. DOI: 10.1103/Physreva.39.4761  0.492
1989 Zeng XC, Stroud D. The solid-liquid interfacial tension of diamond-structure Si and Ge Journal of Physics: Condensed Matter. 1: 1779-1783. DOI: 10.1088/0953-8984/1/9/020  0.537
1989 Zeng XC, Stroud D. Crystal-melt surface widths of simple liquids and an empirical law of freezing. II The Journal of Chemical Physics. 90: 5208-5209. DOI: 10.1063/1.456541  0.518
1989 Zeng XC, Hui PM, Stroud D. Numerical study of optical absorption in two-dimensional metal-insulator and normal-superconductor composites Physical Review B. 39: 1063-1067. DOI: 10.1016/0378-4371(89)90328-2  0.538
1989 Zeng XC, Hui PM, Bergman DJ, Stroud D. Mean field theory for weakly nonlinear composites Physica a-Statistical Mechanics and Its Applications. 157: 192-197. DOI: 10.1016/0378-4371(89)90300-2  0.494
1988 Zeng XC, Bergman DJ, Hui PM, Stroud D. Effective-medium theory for weakly nonlinear composites. Physical Review. B, Condensed Matter. 38: 10970-10973. PMID 9945970 DOI: 10.1103/Physrevb.38.10970  0.488
1988 Zeng XC, J Bergman JB, Stroud D. Numerical study of transport properties in continuum percolation Journal of Physics a: Mathematical and General. 21: L949-L953. DOI: 10.1088/0305-4470/21/19/005  0.527
1987 Zeng XC, Stroud D. Calculation of the surface tension of liquid metals using a one-component-plasma reference system Journal of Physics F: Metal Physics. 17: 2345-2352. DOI: 10.1088/0305-4608/17/12/007  0.483
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