Selected Publications in Recent 5 Years
1. Yuan W, Zhu B, Fang K, Li XY, Hansen TW, Ou Y, Yang H, Wagner JB, Gao Y,* Wang Y,* Zhang Z, “In-situ manipulation of the active Au-TiO2 interface with atomic precision during CO oxidation” Science 2021, 371, 517-521. [Abstract][Reprint][Full Text]
2. Yuan W, Zhu B, Li X, Hansen TW, Ou Y, Fang K Yang H, Zhang Z*, Wagner JB,* Gao Y,* Wang Y,* "Visualizing H2O molecules reacting with TiO2 active sites with transmission electron microscopy." Science 2020, 367, 428-430. [Abstract][Reprint][Full Text]
3. Kang, L; Zhu, B; Gu, Q; Duan, X; Qi, G; Xu, J; Li, L; Su, Y; Xing, Y; Wang, Y; Li, G; Li, R; Gao, Y;* Yang, B;* Liu, XY;* Wang, A; Zhang, T, “Light-driven propane dehydrogenation by a single-atom catalyst under near-ambient conditions.” Nature Chem. 2025, DOI: 10.1038/s41557-025-01766-3.
4. Zhang X, Han S, Zhu B, Zhang G, Li X, Gao Y,* Wu Z, Yang B,* Liu Y, Baazi W, Ersen O, Gu M,* Miller JT, Liu W,* “Reversible Loss of Core-shell Structure for Ni-Au Bimetallic Nanoparticles During CO2 Hydrogenation” Nature Catal. 2020, 3, 411-417. DOI: 10.1038/s41929-020-0440-2. [PDF]
5. Zhang, S; Han, Y; Li, XY; Zhu, B;* Gao, Y,* “Particle hopping and coalescence of supported Au nanoparticles in harsh reactive environments” J. Am. Chem. Soc. 2025, 147, 18, 15796-15805.
7. Guo P, Gao Y,* "Coalescence of Au nanoparticles without ligand detachment" Phys. Rev. Lett. 2020, 124, 066101.
8. Zhu B, Meng J, Yuan W, Zhang X, Yang H, Wang Y,* Gao Y,* “Reshaping of Metal Nanoparticles in Reaction Conditions” Angew. Chem. Int. Ed. 2020, 59, 2171-2180. (minireview)
9. Liu X, Xu WW, Huang X, Wang E, Cai X, Zhao Y, Li J, Xiao M, Zhang C,* Gao Y,* Ding W, Zhu Y,* "De novo design of Au36(SR)24 nanoclusters" Nature Commun. 2020, 11, 3349. [PDF]
10. Yang J, Li L, Wang S, 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-" J. Am. Chem. Soc. 2019, 141, 19312-19320.
Full Publication List
【2025】
[215] Yang, X; Wu, Y; Deng, S; Liu, L; Zhao, H;* Gao, Y;* Liu, C.* “Unveiling the Intermediate Hydrated Proton in water: Resolving the 1,750 cm−1 Signature via Vibrational Spectrum Assignment.” Nature Commun. 2025, accepted.
[214] Zhang, S; Han, Y; Li, XY; Zhu, B;* Gao, Y,* “Particle hopping and coalescence of supported Au nanoparticles in harsh reactive environments” J. Am. Chem. Soc. 2025, 147, 18, 15796-15805.
[213] Sun, Y; Gu, Y; Yang, J; Kang, W; Si, J; Zhang, W; Lin, M; Li, H; Chen, J; Gao, Y; Wen, W; Li, X; Zhu, D,* “Tailoring Synergistic Ion Environment for Copper Telluride Toward High-Capacity and Ultrastable Acidic Multivalent-Ion Batteries” Adv. Mater. 2025, DOI: 10.1002/adma.202414869.
[212] Zhang, Y.; Cai, H.; Zhu, B.; Han, Z.-K.; Li, H.;* Ganduglia-Pirovano, M. V.;* Gao, Y.* “Revealing the Non-Arrhenius Migration of Oxygen Vacancies at the CeO2(111) Surface” J. Phys. Chem. Lett. 2025, 16, 3734-3740.
[211] Zhang, S.; Tang, Q.;* Zhu, B.; Gao, Y. “Reaction-driven Varieties of Active Sites on Cu(100) in Electrochemical CO2 Reduction Reaction.” ACS Catal. 2025, 15, 6497-6505.
[210] Han, Z.-K.; Liu, W.; Gao, Y,* “Advancing the Understanding of Oxygen Vacancies in Ceria: Insights into Their Formation, Behavior, and Catalytic Roles.” JACS Au 2025, 5, 4, 1549-1569.
[209] Wang, E.; Gao, Y.* “Deciphering the Structural Code for the Face-Centered-Cubic Ligand Protected Intermetallic AuAg Nanoclusters.” J. Chem. Phys. 2025, 162, 124306.
[208] Sun, Y.; Qi, R.; Xue, Z.; Lei, Q.; Zhao, Y.; Ren, Z.; Zhang, W.; Si, J.; Li, H.; Gao, Y.; Wen, W.; Li, X.;* Zhu, D.* “Superstoichiometric Reversible and Manipulable Copper-ion Intercalation in Niobium Selenide.” Nature Commun. 2025, 16, 2099.
[207] Cai, H; Zhang, Y; Tang, Q; Han, Z-K;* Gao, Y,* “Exploring Structures of Pd Clusters on Hydrogenated Ceria Surface Using High-Dimensional Neural Network Potential” Appl. Surf. Sci. 2025, 692, 162780.
[206] Shi, J.; Ren, Q.;* Gao, Y.* “Accelerating Global Optimization of Cerium Oxide Nanoclusters with High-Dimensional Neural Network Potential.” J. Phys. Chem. A 2025, 129, 9, 2190-2199.
[205] Kang, L; Zhu, B; Gu, Q; Duan, X; Qi, G; Xu, J; Li, L; Su, Y; Xing, Y; Wang, Y; Li, G; Li, R; Gao, Y;* Yang, B;* Liu, XY;* Wang, A; Zhang, T, “Light-driven propane dehydrogenation by a single-atom catalyst under near-ambient conditions.” Nature Chem. 2025, DOI: 10.1038/s41557-025-01766-3.
[204] Zhang, Y; Han, ZK; Zhu, B; Hu, X; Troppenz, M; Rigamonti, S; Li, H;* Draxl, C; Ganduglia-Pirovano, MV;* Gao, Y.* “Decoupling Many-Body Interactions in CeO2(111) Oxygen Vacancy Structure with Statistical Learning and Cluster Expansion.” Nanoscale 2025, 17, 4531-4542.
[203] Sun, Y.; Rui Qi, R.; Lei, Q.; Zhang, W.; Li, H.; Lin, M.; Shi, H.; Zeng, J.; Wen, W.; Gao, Y.; Li, X.; Zhi, C.; Zhu, D. “Reversible multivalent carrier redox exceeding intercalation capacity boundary.” Nature Commun. 2025, 16, 343.
【2024】
[202] Zhang, Y.; Cai, H.; Han, Z.; Li, H.;* Gao, Y.* “Fluxionality of Electronic Structures of Supported Metal Catalysts Driven by the Fluctuational Electronic Configurations of the Substrate” J. Phys. Chem. C 2024, 128, 20940-20946.
[201] Ye, S.; Zhu, B.;* Gao, Y. “Water-Vapor-Induced Segregation in Transition Metal-Doped Copper Alloys.” J. Phys. Chem. C 2024, 128, 39, 16418-16425.
[200] Ying, L.; Zhu, B.;* Gao, Y.* “MOSP: A User-interface Package for Simulating Metal Nanoparticle’s Structure and Reactivity under Operando Conditions.” J. Chem. Phys. 2024, 161, 114702.
[199] Gao, Y.;* Zhu, B. “Simulating Structural Dynamics of Metal Catalysts under Operative Conditions.” J. Phys. Chem. Lett. 2024, 15, 32, 8351-8359.
[198] Tang, M; Li, S; Zhu, B; You, R; Yu, L; Ou, Y; Yuan, W; Xu, Q;* Yang, H; Zhang, Z, Gao, Y;* Wang, Y,* “Oscillatory Active State of a Pd Nanocatalyst Identified by In Situ Capture of the Instantaneous Structure–Activity Change at the Atomic Scale” J. Am. Chem. Soc. 2024, 146, 18341-18349.
[197] Gao, Y;* Cheng, D;* Wang, Z,* Introduction to Nanoclusters: From Theory to Application (Editorial). Nanoscale Adv. 2024, 6, 3474-3475.
[196] Tang, S; Wang, E; Wu, Y; Song, T; Hu, W; Zhou, M; Cai, X; Gao, Y;* Ding, W;* Zhu, Y,* “Diachronic Evolvement from Icosahedral to Hexagonal Close-Packed Bimetal Clusters” Chem. Sci. 2024, 15, 8372-8379.
[195] Song, Y; Gao, Y;* Fang, H,* “Unexpected large charge transfer rate mediated by adenine in twisted DNA structure.” Phys. Rev. E in press.
[194] Li, XY; Ou, P; Duan, X; Meng, J; Zhu, B;* Gao, Y,* “Dynamic Active Sites in situ Formed in Metal Nanoparticle Reshaping under Reaction Conditions” JACS Au 2024, 4, 5 1892-1900.
[193] Cai, H; Ren, Q;* Gao, Y,* “Exploring the Stable Structure of Cerium Oxide Nanoclusters using High-Dimensional Neural Network Potential” Nanoscale Adv. 2024, 6, 2623-2628.
[192] Wang, E; Gao, Y,* “ Relativistic Effect Influencing the Diverse Bonding Character of the Interfacial Ag Staple Motifs in Thiolate-protected Nanoclusters” J. Chem. Phys. 2024, 160, 114305.
[191] Zhu, Z; Yang, J; Zhao, H;* Wu, Y; Bai, T; Zhang, H; Song, Y; Ji, T; Hu, J; Gao, Y,* “Humidity-responsive Self-Assembly of Short Peptides with Super-flexibility.” CrystEngComm. 2024, 26, 1667-1670.
[190] Si, J; Sun, Y; Qi, R; Zhang, W; Ren, Z; Zhao, Y; Li, H; Lin, M; Wen, W; Zhang, J;* Feng, Z;* Gao, Y; Li, X;* Zhu, D,* “Deep Multiphase Conversion Derived from NiTe2 Nanosheets with Preferred Kinetics for Highly Reversible Mild Aqueous Zinc-Tellurium Batteries.” Adv. Energy Mater. 2024, 14, 2303982.
【2023】
[188] Lei, Q; Yang, J; Si, J; Zhao, Y; Ren, Z; Zhang, W; Li, H; Wu, ZZ; Sun, Y;* Chen, J; Wen, W; Wang, Y;* Gao, Y; Li, X; Tai, R; Zhu, D,* “Unravelling Twin Topotactic/Nontopotactic Reactive TiSe2 Cathodes for Aqueous Batteries.” Adv. Mater. 2023, 35, 2306810.
[185] Ren, Z; Sun, Y; Lei, Q; Zhang, W; Zhao, Y;* Yao, Z; Si, J; Li, Z; Ren, X; Sun, X; Tang, L; Wen, W; Li, X; Gao, Y; He, J;* Zhu, D,* “Accumulative delocalized Mo 4d electrons to bound the volume expansion and accelerate kinetics in Mo6S8 cathode for high-performance aqueous Cu2+ storage” ACS Nano, 2023, 17, 19, 19144-19154.
[183] Wang, F; Li, S; You, R; Han, Z; Yuan, W; Zhu, B; Gao, Y; Yang, H;* Wang, Y,* “Unraveling the synergy between MnOx and CeO2 in MnOx-CeO2 SCR catalysts based on experimental and DFT studies.” Appl. Surf. Sci. 2023, 638, 158124.
[182] Liu, Y; Bao, H;* Yang, J; Fu, X-B; Han, L; Yang, J; Ge, M; Jiang Z; Huang, Y-Y; Qian, Y; Wang, J-Q; Gao, Y;* Liu, H-T,* “Macroscopic Synthesis of Ligand-Free Subnanometer Metal Clusters via Molten Salt.” Chem. Mater. 2023, 35, 15, 5832-5837.
[181] Miao, J; Gao, Y; Jiang, X,* Gao, Y, “A highly effective halide anion sponge containing tellurium s-hole.” Mol. Phys. 2023, 121, e2213192.
[180] Zhang, M; Han, Y; Xu, W,* Zhu, B,* Gao, Y, “Equilibrium shapes of Ag, Ni, Ir nanoparticles under CO conditions.” Catalyst 2023, 13(1), 146.
[179] Wang, E; Gao, Y,* “H2 + H2O → H4O: Synthesizing Hyper-hydrogenated Water in Small-sized Fullerenes?” J. Phys. Chem. A 2023, 127, 5, 1190-1195.
[178] Sun, Y; Zhao, Y; Lei, Q; Du, W; Yao, Z; Zhang, W; Si, J; Ren, Z; Chen, J; Gao, Y; Wen, W; Tai, R; Li, X;* Zhu, D,* “Initiating Reversible Aqueous Copper-Tellurium Conversion Reaction with High Volumetric Capacity through Electrolyte Engineering.” Adv. Mater. 2023, 35(9), e2209322.
【2022】
[177]Jiang, Z;* Miao, J;* Gao, Y,* “An unprecedented interconversion between non-covalent and covalent interactions driven by halogen bonding.” Chemphyschem 2022, 23(9), e202200001.
[176] Liu, X; Wang, E; Zhou, M;* Wan, Y; Zhang, Y; Liu, H; Zhao, Y; Li, J; Gao, Y;* Zhu, Y,* “Asymmetrically Doping a Platinum Atom into a Au38 Nanocluster for Changing the Electron Configuration and Reactivity in Electrocatalysis” Angew. Chem. Int. Ed. 2022, 61, e202207685.
[175] Duan, X; Li, X; Zhu, B;* Gao, Y,* “Identifying the Morphology of Pt Nanoparticles for the Optimal Catalytic Activity towards CO Oxidation.” Nanoscale 2022, 14, 17754 - 17760.
[174] Zhou, Q; Zhang, M; Zhu, B;* Gao, Y,* “Investigation of the Stability and Hydrogen Evolution Activity of Dual-Atom Catalysts on Nitrogen-Doped Graphene.” Nanomater. 2022, 12, 2557.
[173] Qu, M; Huang, G; Liu, X; Nie, X; Qi, C; Wang, H; Hu, J; Fang, H; Gao, Y;* Liu, W-T;* Francisco, JS;* Wang, C,* “Room Temperature Bilayer Water Structures on Rutile TiO2(110) Surface: Hydrophobic or Hydrophilic?” Chem. Sci. 2022, 13, 10546-10554.
[172] Li, L; Ying, L; Lin, Y; Li, X; Zhou, X; Du, G; Gao, Y;* Liu, W; Lu, L; Wang, J; Yang, L; Zhang, S-T;* Li, D,* “Effective Hydrogenation Strategies to Boost Efficiency over 20% for Crystalline Silicon Solar Cell with Al2O3/Cu2O Passivating Contact” Adv. Funct. Mater. 2022, 32, 2207158.
[171] Qi, R; Zhu, B;* Han, ZK; Gao, Y,* “High-Throughput Screening of Stable Single-Atom Catalysts in CO2 Reduction Reaction” ACS Catal. 2022, 12, 14, 8269-8278.
[170] Zhu, B; Qi, R; Gao, Y,* “Reply to the ‘Comment on “Real-time atomistic simulation of the Ostwald ripening of TiO2 supported Au Nanoparticles”’ by VP Zhdanov.” Nanoscale 2022, 14, 16324.
[169] Yu, F; Zhu, Y; Gao, Y; Wang, R; Huang, W; Gao, Y;* Wang, Z,* “Direct assembly between closed-shell coinage metal superatoms” Nano Res. 2022, 15, 8665-8672. [pdf]
[168] Han, Y; Li, XY; Zhu, B;* Gao, Y,* “Unveiling the Au Surface Reconstruction in a CO Environment by Surface Dynamics and Ab Initio Thermodynamics.” J. Phys. Chem. A 2022, 126 (37), 6538-6547.
【2021】
[167] Han, ZK; Duan, X; Li, X; Zhang, D; Gao, Y,* “The dynamic interplay between water and oxygen vacancy at the near-surface of ceria” J. Phys. Condens. Matter 2021, 33(42), 424001.
[166] Han, Y; Duan X; Zhu, B; Gao, Y,* “Insights into structure of metal nanomaterials in reactive environments.” WIREs Comput. Mol. Sci. 2021, e1587.
[165] Li, G; Li, S; Han, Z-K; Zou, C; Wu, H; Yuan W;* Zhu, B; Gao, Y; Yang, H; Zhang, Z; Wang, Y,* “In Situ Resolving the Atomic Reconstruction of SnO2(110) Surface.” Nano Lett. 2021, 21, 7309-7316.
[164] Li, X-Y; Zhu, B; Gao, Y,* “Exploration of Dynamic Structure-Activity Relationship of Platinum Nanoparticle in the CO Oxidation Reaction” J. Phys. Chem. C 2021, 125, 19756-19762.
[163] Wang, E; Gao, Y,* “Elucidating the stabilities and properties of the thiolate-protected Au nanoclusters with detaching the staple motifs” J. Chem. Phys. 2021, 155, 044302.
[162] Qi, R; Zhu, B;* Gao, Y, “Effects of atom-to-defect on the thermostability of dispersed Au atoms on reduced TiO2(101) surface” Appl. Surf. Sci. 2021, 565, 150519.
[161] Chen, S; Li, S; You R; Guo, Z; Wang, F; Li, G; Yuan, W; Zhu, B; Gao, Y; Zhang, Z; Yang, H,* Wang, Y* “Elucidation of Active Sites for CH4 Catalytic Oxidation over Pd/CeO2 Via Tailoring Metal-Support Interactions” ACS Catal. 2021, 11, 5666-5677.
[159] Han Z, Sarker D, Ouyang R, Mazheika A, Gao Y,* Levchenko S,* “Single-Atom Alloy Catalysts Designed by First-Principles Calculations and Artificial Intelligence.” Nature Commun. 2021, 12, 1833.
[158] Li R, Xu X, Zhu B, Li X, Ning Y, Mu R, Du P, Li M, Wang H, Liang J, Chen Y, Gao Y,* Yang B,* Fu Q,* Bao X,* “In situ identification of the metallic state of Ag nanoclusters in oxidative dispersion” Nature Commun. 2021, 12, 1406.
[157] 韩宇，朱倍恩，高嶷*，“多尺度模拟环境电子显微镜下Pd纳米颗粒在N2气氛中构型”，《显微学报》，2021, 3, 221-227。
[156] Yuan W, Zhu B, Fang K, Li XY, Hansen TW,* Ou Y, Yang H, Wagner JB,* Gao Y,* Wang Y,* Zhang Z, “In-situ manipulation of the active Au-TiO2 interface with atomic precision during CO oxidation” Science 2021, 371, 517-521.
[155] Li D, Zhang Z, Jiang W, Zhu Y, Gao Y,* Wang Z,* “Uncooperative Effect of Hydrogen Bond on Water Dimer.” Chin. Phys. Lett. 2021, 38, 013101.
【2020】
[154] Jin L, Zhang D, Zhu Y, Yang X, Gao Y, Wang Z,* “A Step-by-Step Process-Induced Unidirectional Oriented Water Wire in the Nanotube.” J. Phys. Chem. Lett. 2020, 12, 350-354.
[153] Chen L, Ren G, Liu L,* Guo P, Wang E, Zhou L, Zhu Z, Zhang J, Yang B, Zhang W, Li Y, Zhang W, Gao Y, Zhao H,* Han J,* “Terahertz Signatures of Hydrate Formation in Alkali Halide Solutions.” J. Phys. Chem. Lett. 2020, 11, 7146-7152.
[152] Zhu B, Qi R, Yuan L, Gao Y,* “Real-time Simulation of the Atomic Ostwald Ripening of TiO2 Supported Nanoparticles” Nanoscale 2020, 12, 19142-19148.
[151] Sun Y, Zhu D, Liang Z, Zhao Y, Tian W, Ren X, Wang J, Li X, Gao Y, Wen W, Huang Y, Li X, Tai R,* “Facile Renewable Synthesis of Nitrogen/Oxygen Co-doped Graphene-like Carbon Nanocages as General Lithium-ion and Potassium-ion Batteries Anode” Carbon 2020, 167, 685-695.
[150] Wang E, Zhu B, Gao Y,* “Understanding the Chemical Insight of Staple Motifs of Thiolate-Protected Gold Nanoclusters.” Small 2020, accepted.
[149] Chen L, Ren G Liu L, Guo P, Wang E, Zhu Z, Yang J, Shen J, Zhang Z, Zhou L, Zhang J, Yang B, Zhang W, Gao Y, Zhao H,* Han J,* “Probing NaCl hydrate formation from aqueous solutions by Terahertz Time-Domain Spectroscopy” Phys. Chem. Chem. Phys. 2020, 22, 17791-17797.
[148] Wang R, Zhu B, Zhang G,* Gao Y,* “Theoretical Study of CO2 Hydrogenation on Cu Surfaces” J. Mol. Mod. 2020, 26, 202.
[147] Bhalkikar A, Wu TS, Fisher TJ, Sarella A, Zhang D, Gao Y, Soo YL, Cheung CL,* “Tunable catalytic activity of gadolinium-doped ceria nanoparticles for pro-oxidation of hydrogen peroxide” Nano Res. 2020, 13, 2384-2392.
[146]Liu X, Xu WW, Huang X, Wang E, Cai X, Zhao Y, Li J, Xiao M, Zhang C,* Gao Y,* Ding W, Zhu Y,* “De novo design of Au36(SR)24 nanoclusters” Nature Commun. 2020, 11, 3349.
[145] Wang E, Zhu B, Gao Y,* “Discontinuous Transition between Zundul and Eigen for H5O2+ (H5O2+的Zundel和Eigen构型的不连续转变)” Chin. Phys. B 2020, 29, 083101.
[144] Zhang X, Han S, Zhu B, Zhang G, Li X, Gao Y,* Wu Z, Yang B,* Liu Y, Baazi W, Ersen O, Gu M,* Miller JT, Liu W,* “Reversible Loss of Core-shell Structure for Ni-Au Bimetallic Nanoparticles During CO2 Hydrogenation” Nature Catal. 2020, 3, 411-417. DOI: 10.1038/s41929-020-0440-2.
[143] Luo R, Xu W, Zhang Y, Wang Z, Wang X, Gao Y, Liu P,* Chen M,* “Van der Waals Interfacial Reconstruction in Monolayer Transition-Metal Dichalcogenides and Gold Heterojunctions” Nature Commun. 2020, 11, 1011.
[142] Guo P, Gao Y,* “Coalescence of Au nanoparticles without ligand detachment” Phys. Rev. Lett. 2020, 124, 066101.
[141] Zhong JQ,* Han ZK, Werner K, Li XY, Gao Y, Shaikhutdinov S, Freund HJ, “Water-Assisted Homolytic Dissociation of Propyne on Reduced Ceria Surface” Angew. Chem. Int. Ed. accepted
[140] Meng J, Zhu B,* Gao Y,* “Structure Reconstruction of Metal/Alloy in Reaction Conditions: A Volcano Curve?” Faraday Discus. accepted.
[139] Yuan W, Zhu B, Li X, Hanson TW, Ou Y, Fang K, Yang H, Zhang Z,* Wagner JB,* Gao Y,* Wang Y,* “Visualizing H2O molecules reacting at TiO2 active sites with transmission electron microscopy” Science 2020, 367, 428-430.
[138] Zhu B, Meng J, Yuan W, Zhang X, Yang H, Wang Y,* Gao Y,* “Reshaping of Metal Nanoparticles in Reaction Conditions” Angew. Chem. Int. Ed. 2020, 59, 2171-2180.
[137] Li T, Wang R, Yang M, Zhao S, Li Z, Miao J, Gao Z, Gao Y,* Song Y.-Y.,* “Tuning surface segregation composition of PdCo alloy by the atmosphere for increasing electrocatalytic activity” Sustain. Energy Fuels 2020, 4, 380-386.
【2019】
[136] Liu X, Yang D, Li Y, Gao Y,* Liu WT,* “Anisotropic Adsorption of 2-Phenylethy Alcohol on Rutile (110) Surface” J. Phys. Chem. C 2019, 123, 29759-29764.
[135] Yang J, Li, L, Wang S, 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-” J. Am. Chem. Soc. 2019, 141, 19312-19320.
[134] Miao J, Xiong Z, Gao Y,* “Unexpected Strong Xe Binding by Host-Guest Interaction” Phys. Chem. Chem. Phys. 2019, 21, 26232-26236.
[133] Yang D, Jian Z-B, Gao Y, Chen S,* “Computational discovery of weak-intermolecular-interaction-tuning ferroelectricity/ferroelasticity of pure organic rotator-stator-type assemblies designed through symmetry/structure-limited structure search” Mol. Sys. Des. Eng. 2019, 4, 1136-1144.
[132] Meng J, Zhu B,* Gao Y,* “Surface Composition Evolution of Bimetallic Alloys under Reaction Conditions” J. Phys. Chem. C 2019, 123, 28241-28247.
[131] Sun Y, Wang E, Gao Y,* Zhu Y,* “The Evolution in Catalytic Activity Driven by Periodic Transformation in the Inner Sites of Au8n+4(SR)4n+8 Nanoclusters” Adv. Funct. Mater. 2019, 29, 1904242.[130] Du J, Meng J, Li X, Zhu B, Gao Y,* “Multiscale Atomistic Simulation of Metal Nanoparticles in Working Conditions” Nanoscale Adv. 2019, 1, 2478-2484.
[129] Yuan L, Zhu B, Zhang G,* Gao Y,* “Reshaping of Rh Nanoparticles in Operando Conditions” Catal. Today accepted.
[128] Yu J, Li XY, Miao J, Yuan W, Zou S, Zhu B,* Gao Y,* Yang H, Zhang Z, Wang Y,* “Atomic Mechanism in Layer-by-layer Growth via Surface Reconstruction” Nano Lett. 2019, 19, 4205-4210.
[127] Han ZK, Zhang L, Liu M, Ganduglia-Pirovano MV,* Gao Y,* “The Structure of Oxygen Vacancies in the Near-Surface of Reduced CeO2 (111) under Strain” Front. Chem. 2019, 7, 436.
[126] Yang D, Luo L, Gao Y, Chen S,* Zeng, XC,* “Rational Design of One-Dimensional Hybrid Organic-Inorganic Perovskites with Room-Temperature Ferroelectricity and Strong Piezoelectricity” Mater. Horizon accepted.
[125] Meng J, Hou C, Wang H, Chi Q, Gao Y, Zhu B,* “Oriented Attachment Growth of Monocrystalline Cuprous Oxide Nanowires in Pure Water” Nanoscale Adv. 2019, 1, 2174-2179.
[124] Zegkinoglou I, Pielsticker L, Han Z-K, Divins NJ, Kordus D, Escudero C, Pérez-Dieste V, Zhu B, Gao Y, Cuenya BR,* “Surface Segregation in CuNi Nanoparticle Catalysts during CO2 Hydrogenation: the Role of CO in the Reactant Mixture” J. Phys. Chem. C 2019, 123, 8421-8428.
[123] Chmielewski A, Meng J, Zhu B, Gao Y, Guesmi H, Prunier H, Alloyeau D, Wang G, Louis C, Dalannoy L, Afanasiev P, Ricolleau C, Nelayah J,* “Reshaping Dynamics of Gold Nanoparticles under H2 and O2 at Atmospheric Pressure.” ACS Nano 2019, 13, 2024-2033.
[122] Wu Z, Tang M, Li X, Luo S, Yuan W, Zhu B,* Zhang H, Gao Y, Wang Y,* “Surface faceting and compositional evolution of Pd@Au core−shell nanocrystals during in situ annealing” Phys. Chem. Chem. Phys. 2019, 21, 3134-3139.
[121] Zhang D, Han ZK, Murgida GE, Ganduglia-Pirovano MV,* Gao Y,* “Oxygen Vacancy Dynamics and Entanglement with Polaron Hopping at the Reduced CeO2(111) Surface” Phys. Rev. Lett. 2019, 122, 096101.
[120] Hu J,* Gao Y,* “Interfacial Water and Catalysis” Acta Phys. Sin. 2019, 68, 016803.
[119] Chen S,* Zha Y, Gao Y, Zeng XC,* “Iron Clusters Embedded in Graphene Nanocavities: Heat-Induced Structural Evolution and Catalytic C−C Bond Breaking” ACS Appl. Nano Mater. 2019, 2, 535-545.
[118] Yang J, Gao Y,* “Dipole-Dipole Interaction Tuning the Photoluminescence of Silicon Quantum dots in Water Vapor Environment” Nanoscale 2019, 11, 1790-1797.
[117] Zhao Z, Xu H, Gao Y,* Cheng D,* “Universal Description of Heating-induced Reshaping Preference in Bimetallic Nanoparticles” Nanoscale 2019, 11, 1386-1395.
[116] Li X, Zhu B, Qi R, Gao Y,* “Real-time Simulation of Nonequilibrium Nanocrystal Transformation” Adv. Theory Simul. 2019, 2, 1800127.
【2018】
[115] Yuan W, Zhang D, Ou Y, Fang K, Zhu B,* Yang H, Hansen T, Wagner J, Zhang Z, Gao Y,* Wang Y,* “Direct in situ TEM visualization and insight of the facet-dependent sintering behaviors of Au on TiO2.” Angew. Chem. Int. Ed. 2018, 57, 16827-16831.
[114] Xu W, Zeng XC,* Gao Y,* “Application of Electron Counting Rule in Ligand-Protected Gold Nanoclusters” Acc. Chem. Res. 2018, 51, 2739-2747.
[113] Miao J, Xiong Z, Gao Y,* “The Effects of Aerogen-Bonding on the Geometries and Spectral Properties of Several Small Molecular Clusters Containing XeO3” J. Phys. Condens. Matter 2018, 30, 444001.
[112] Xu H, Cheng D,* Gao Y,* Zeng XC,* “Assessment of Catalytic Activities of Gold Nanoclusters with Simple Structure Descriptors” ACS Catal. 2018, 8, 9702-9710.
[111] Zhang D, Zhang Z, Gao Y,* Wang Z,* “Effect of Confinement on the Water Rotation via Quantum Tunneling” Nanoscale 2018, 10, 18622-18626.
[110] Zhang X, Meng J, Zhu B,* Yuan W, Yang H, Zhang Z, Gao Y,* Wang Y,* “Unexpected N2 Induced Refacetting of Palladium Nanoparticles.” Chem. Comm. 2018, 54, 8587-8590.
[109] Duan M, Yu J, Meng J, Zhu B,* Wang Y,* Gao Y,* “Reconstruction of Supported Metal Nanoparticles in Reaction Conditions” Angew. Chem. Int. Ed. 2018, 57, 6464-6469.
[108] Xu WW, Zeng XC,* Gao Y,* “The Structural Isomerism in Gold Nanoclusters” Nanoscale 2018, 10, 9476-9483. (front cover)
[107] Tang M, Zhu B, Meng J, Zhang X, Yuan W, Zhang Z, Gao Y,* Wang Y,* “Pd-Pt Nanoalloy Transformation Pathways at Atomic Scale” Mater. Today Nano 2018, 1, 41-46.
[106] Yang D, Li Y, Liu X, Cao Y, Gao Y,* Shen YR,* Liu W-T,* “Facet-specific interaction between methanol and TiO2 probed by sum-frequency vibrational spectroscopy” Proc. Natl. Acad. Soc. 2018, 115, E3888-E3894.
[105] Meng J, Zhu B,* Gao Y,* “Shape Evolution of Metal Nanoparticles in Binary Gas Environment” J. Phys. Chem. C 2018, 122, 6144-6150.
[104] Jiang X, Gao Y, Lal R, Hu J, Song B,* “Asymmetry induces Q-band split in the electronic excitations of magnesium porphyrin” Mol. Phys. 2018, 116, 1697-1705.
[103] Han ZK, Yang YZ, Zhu B, Ganduglia-Pirovano MV*, Gao Y,*“Unraveling the Oxygen Vacancy Structures on the Reduced CeO2(111) Surface”Phys. Rev. Mater. 2018, 2, 035802.
[102] Peng T, Miao J, Gao Z, Zhang L,* Gao Y, Fan C, Li D,* “Reactivating Catalytic Surface: Insights into the Role of Hot Holes in Plasmonic Catalysis” Small 2018, 1703510.
[101] 许文武，高嶷*，“巯基保护的中空金纳米球”，物理化学学报，已接受。Xu WW, Gao Y,* “Thiolate-Protected Hollow Gold Nanospheres” Acta Phys.-Chim. Sin. 2018, 34, 770-775.
[100] Dong B, Echeverria E, Oyelade A, Converse D, Silva J, Rimsza JM, Du J, Driver MS, Hayworth B, Shao N, Gao Y, Mei WN, Dowben PA,* Kelber JA,* “Chemical and Electronic Structure of Composite Films Deposited by Plasma-enhanced Chemical Vapor Deposition from orthocarborane and pyridine source compounds” J. Elect. Spec. Rel. Phen. 2018, 223, 21-28.
[99] Li Y, Gao Y,* “Carboxylic acid group induced oxygen vacancy migration on anatase (101) surface” Langmuir 2018, 34, 546-552.
[98] Yuan W, Meng J, Zhu B, Gao Y,* Sun C,* Wang Y,* “Unveiling the atomic structures of the minority surfaces of TiO2 nanocrystal” Chem. Mater. 2018, 30, 288-295.
【2017】
[97] Zhang X, Meng J, Zhu B,* Yu J, Zou S, Zhang Z, Gao Y,* Wang Y,* “In situ TEM Studies of Shape Evolution of Pd Nanoparticles under Oxygen and Hydrogen Environment at Atmospheric Pressure” Chem. Comm. 2017, 53, 13213-13216. (back cover)
[96] Xu WW, Xiao Cheng Zeng, Gao Y,* “Correspondence: Reply to ‘On the bonding in ligand-protected gold clusters’” Nature Commun. 2017, 8, 1351.
[95] Zhu D, Liu X, Gao Y, Li Y, Wang R, Xu Z, Ji G, Jiang S, Chen B, Yin G, Li L, Yang T, Wang Y, Yi L, Li X, Tai R,* “In-situ Observation of Thermal Proton Transport through Graphene Layers” ACS Nano 2017, 11, 8970-8977.
[94] Zhang L, Zhang Y, Cheng J, Wang L, Wang X, Zhang M, Gao Y, Hu J, Zhang X, Lv J, Li G,* Tai R,* Fang HP,* “Inert Gas Deactivates Protein Activity by Aggregation” Scientific Rep. 2017, 7, 10176.
[93] Han ZK, Wang YG,* Gao Y,* “Catalytic Role of Vacancy Diffusion in Ceria Supported Gold Catalyst” Chem. Comm. 2017, 53, 9125-9128.
[92] Xu WW, Zeng XC,* Gao Y,* “Au3(μ3-S)(0e) Elementary Block: New Insights into Ligated Gold Clusters with μ3-Sulfido Motifs” Nanoscale 2017, 9, 8990-8996. (hot article)
[91] Miao J, Gao Y,* “The Switch of the Binding Behaviors between Xe and π System Induced by the Change of Oxidation State of Cu Ion” Mol. Simul. 2017, 43, 1256-1259.
[90] Miao J, Gao Y,* “Ti12Xe: A Twelve-Coordinated Xe-containing Molecule” Phys. Lett. A 2017, 381, 2363-2366.
[89] Chen J,* Chen S, Gao Y, “Supersonic Thermal Excitation Induced Shock Wave in Black Phosphorene” Phys. Rev. B 2017, 95, 134301.
[88] Zhu B, Meng J, Gao Y,* “Equilibrium Shape of Metal Nanoparticles under Reactive Gas Conditions” J. Phys. Chem. C 2017, 121, 5629-5634.
[87] Xu WW, Zeng XC,* Gao Y,* “Au13(8e): A Secondary Block for Describing a Special Group of Liganded Gold Clusters Containing Icosahedral Au13 Motifs” Chem. Phys. Lett 2017, 675, 35-39. arXiv: 1701.05960.
[86] Xu H, Cheng D,* Gao Y,* “Design of High-Performance Pd-based Alloy Nanocatalysts for Direct Synthesis of H2O2” ACS Catalysis 2017, 7, 2164-2170.
【2016】
[85] Xu WW, Zhu B, Xiao Cheng Zeng,* Gao Y,* “A Grand Unified Model for Liganded Gold Clusters” Nature Commun. 2016, 7, 13574.
[84] Yang J., Fang HP,* Gao Y,* “Microscopic Mechanism for Light-induced Degradation of Silicon Solar Cell in Water Vapor Environment.” Nano Energy 2016, 30, 614-620.
[83] Cao Y, Chen S, Li Y, Gao Y, Yang D, Shen YR,* Liu WT,* “Evolution of Anatase Surface Active Sites in Ambient Probed by Sum-Frequency Spectroscopy”. Science Adv. 2016, 2: e1601162.
[82] Chen J,* Chen S, Gao Y, “Anisotropy Enhancement of Thermal Energy Transport in Supported Black Phosphorene.” J. Phys. Chem. Lett. 2016, 7, 2518-2523.
[81] Yang J, Fang HP,* Gao Y,* “Effect of Water Adsorption on Photoluminescence of Silicon Quantum Dots” J. Phys. Chem. Lett. 2016, 7, 1788-1793.
[80] Zhu B, Xu Z, Wang CL, Gao Y,* “Shape Evolution of Metal Nanoparticles in Water Vapor Environments” Nano Lett. 2016, 16, 2628-2632.
[79] Liu X, Zhu B,* Gao Y, “Structure Stability of AuTi4 Nanocluster with Water Adsorption” Phys. Lett. A 2016, 380, 1971-1975.
[78] Guo P, Lei XL, Gao Y,* “Conformational Flexibility of PPII-helix: A Density Functional Theory Study” Chem. Phys. Lett. 2016, 651, 109-113.
[77] Echeverria M, Dong B, Peterson G, Silva J, Wilson E, Driver M, Jun Y, Stucky G, Knight S, Hofmann T, Han ZK, Shao N, Gao Y, Mei WN, Nastasi M, Dowben P, Kelber J,* “Semiconducting Boron Carbides with Better Charge Extraction through the addition of Pyridine Moieties” J. Phys. D: Appl. Phys. 2016, 49, 355302.
[76] Xu WW, Li Y, Gao Y,* Zeng XC,* “Unraveling a Generic Growth Pattern in Structure Evolution of Thiolate-Protected Gold Nanoclusters” Nanoscale 2016, 8, 7396-7401. (hot article)
[75] Wu D, Xu H, Cao D, Wang W, Fisher A, Gao Y,* Cheng D,* “PdCu Alloy Nanoparticle-Decorated Copper Nanotubes as Enhanced Electrocatalysts: DFT Prediction Validated by Experiment” Nanotechnology 2016, 27, 495403.
[74] Chen J,* Wang C, Wei N, Wan R, Gao Y, “3D Flexible Water Channel: Stretchability of Nanoscale Water Bridge” Nanoscale 2016, 8, 5676-5681.
[73] Zhu B, Liu X, Gao Y,* “NiMo Alloy Surface Segregation Induced by Water Adsorption (in Chinese)” Sci. Sin-Phys Mech. Astron. 2016, 46, 057010.
[72] Xu WW, Li Y, Gao Y,* Zeng XC,* “Medium-Sized Au40(SR)24 and Au52(SR)32 Nanoclusters with Distinct Gold-Kernel Structure and Spectroscopy Features” Nanoscale 2016, 8, 1299-1304.
[71] Zhang M, Gao Y,* Fang H,* “A New Understanding of Inert Gas Narcosis” Chin. Phys. B 2016, 25, 013602 (invited review).
[70] Miao J, Song B, Gao Y,* “Enhanced Aerogen-π Interaction by Cation-π Force” Chem. Eur. J. 2016, 22, 2586-2589.
[69] Han ZK, Gao Y,* “Water Adsorption and Dissociation on Ceria-Supported Single Atom Catalysts:A First-Principles DFT+U Investigation.” Chem. Eur. J. 2016, 22, 2092-2099.
【2015】
[68] Xu Z, Gao Y, Wang C,* Fang H, “Nano-scale Hydrophilicity on Metal Surfaces at Room Temperature: Coupling Lattice Constants and Crystal Faces”, J. Phys. Chem. C, 2015, 119, 20409-20415.
[67] Miao J, Song B, Gao Y,* “Is Aerogen-π Interaction Capable of Initiating the Noncovalent Chemistry of Group 18?” Chem.-An Asian J., 2015, 10, 2615-2618.
[66] Cheh J,* Gao Y, Wang C, Zhang R, Zhao H, Fang H, “Impeded Mass Transportation Due to Defects in Thermally Driven nanotube nanomotors.” J. Phys. Chem. C 2015, 119, 17362-17368.
[65] Xu WW, Gao Y,* “Unravelling the Atomic Structures of the Au68(SR)34 Nanoparticles.” J. Phys. Chem. C 2015, 119, 14224-14229.
[64] Wan X-K, Xu WW, Yuan S-F, Gao Y,* Zeng XC, Wang Q-M,* “Near Infrared Emissive Alkynyl-Protected Au24 Nanocluster.” Angew. Chem. Int. Ed. 2015, 54， 9683-9686.
[63] Xu WW, Gao Y,* Zeng XC,* “Unravelling structures of protection ligands on gold nanoparticles Au68(SH)32” Science Advances, 2015, 1:e1400211. (Highlighted by C&EN News 2015/4/27, EurakAlert! 2015/4/28, ScienceDaily 2015/4/28, Phys.org 2015/4/27, Nanowerk, Nanotechnology News, UNL News, BEFORE IT’S News, WEB THINKING.com)
[62] Li H, Li L, Pedersen A, Gao Y, Khetrapal N, Jonsson H, Zeng XC,* “Magic-Number Gold Nanoclusters with diameter 1 to 3.5 nm: Relative Stability and Catalytic Activity for CO Oxidation” Nano Lett. 2015, 15, 682-688.
[61] Han ZK, Gao Y,* “2D-3D Structure Transition of Gold Clusters on Reduced CeO2(111) Surfaces and Its Influence on CO and O2 Adsorption: A Comprehensive DFT + U Investigation.” Nanoscale 2015, 7, 308-316.
【2014】
[60] Li Y, Gao Y,* “Interplay between Water and TiO2 Anatase (101) Surface with subsurface Oxygen Vacancy.” Phys. Rev. Lett. 2014, 112, 206101.
[59] Xie ZQ, Bai J, Zhou YS, Gao Y, Park J, Guillemet T, Jiang L, Zeng XC, Lu YF,* “Control of crystallographic orientation in diamond synthesis through laser resonant vibrational excitation of precursor molecules” Sci. Rep. 2014, 4, 4581.
[58] Gao Y,* Wu X, Zeng XC,* “Design of Fullerene-Based Frameworks for Hydrogen Storage.” J. Mater. Chem. A 2014, 2, 5910-5914.
[57] 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” Chem. Phys. Lett. 2014, 592, 127-131.
[56] Li Y, Gao Y,* “Theoretical Advances of the Structures and Activities of Small-Sized Gold Nanoclusters.” Chin. Sci. Bull. 2014, 59, 239-246. (邀请综述)
【2013】
[55] Li L, Gao Y, Li H, Zhao Y, Pei Y, Chen Z, Zeng XC,* “CO Oxidation on TiO2(110) Supported Subnanometer Gold Clusters: Size and Shape Effects.” J. Am. Chem. Soc. 2013, 135, 19336-19346.
[54] Cheh J, Gao Y, Wang CL, Zhao H, Fang HP,* Ice or Water: Thermal Properties of Monolayer Water Adsorbed on a Substrate. J. Stat. Mech.-Theo. Exp. 2013, 10.1088/1742-5468/2013/06/P06009.
[53] Zhou Y, Lawrence NJ, Wang L, Kong L, Wu T.-S., Liu J, Gao Y, Brewer J, Lawrence VK, Sabirianov, RF, Soo, Y.-L., 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.” Angew. Chem. Int. Ed. 2013, 52, 6936-6939.
[52] Gao Y,* “Ligand Effects of Thiolate-Protected Au102 Nanoclusters.“ J. Phys. Chem. C 2013, 117, 8983-8988.
[51] Zhang M, Zuo G, Chen J, Gao Y,* Fang H,* “Aggregated Gas Molecules: Toxic to Protein?“ Sci. Rep. 2013, 3, 1660.
【2012】
[50] Gao Y,* Zeng XC,* “Water-Promoted O2 Dissociation on Small-Sized Anionic Gold Clusters.“ ACS Catalysis 2012, 2, 2614-2621.
[49] Gao Y,* Shao N, Zhou R, Zhang G, Zeng XC,* “[CTi72+]: Heptacoordinate Carbon Motif?” J. Phys. Chem. Lett. 2012, 3, 2264-2268. (Featured by “Chemistry World” on 2012/8/14: Carbon clusters score lucky seven; Nominee of “2012 Top 10 Science News of China”)
[48] Zhou X, Liu G, Yamato K, Shen Y, Cheng R, Wei X, Bai W, Gao Y, Li H, Liu Y, Liu F, Czajkowsky DM, Wang J, Dabney MJ, Cai Z, Hu J, Bright F, He L, Zeng XC, Shao Z, Gong B, “Self-assembling Subnanometer Pores with Unusual Mass-Transport Properties.” Nature Comm. 2012, 3, 949. (Featured by National Science Foundation; Bioon (中文); Argonne National Lab; DOE Pulse)
[47] Wu MH, Gao Y, Zhang ZY, Zeng XC,* “Edge-decorated Graphene Nanoribbons by Scandium as Hydrogen Storage Media.” Nanoscale 2012, 4, 915-920.
[46] Pei Y, Pal R, Liu CY, Gao Y, Zhang ZH, 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.” J. Am. Chem. Soc. 2012, 134, 3015-3024.
[45] Zhang GL, Zhou RL, Gao Y, Zeng XC, “Silicon-Containging Multidecker Organometallic Complexes and Nanowires: A Density Functional Theory Study” J. Phys. Chem. Lett. 2012, 3, 151-156.
【Before 2012】
[44] Yang Y, Feng W, Hu J, Zou S, Gao R, Yamato K, Kline M, Cai Z, Gao Y, Wang Y, Li Y, Yang Y, Yuan L, Zeng XC, Gong B, “Strong Aggregation and Directional Assembly of Aromatic Oligoamide macrocycles.”J. Am. Chem. Soc. 2011, 133, 18590-18593.
[43] Chen ZZ, Urban ND, Gao Y, Zhang WR, Deng JG, Zhu J, Zeng XC, Gong B, “Covalent Reinforcement of Hydrogen-Bonded Discs into Stably Folded Helical Structures.”Org. Lett. 2011, 13, 4008-4011.
[42] 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, 2011, 5, 7818-7829. Science360 Feb. 2, 2012
[41] Xie ZQ, He XN, Hu W, Guillemet T, Park JB, Zhou YS, Bai J, Gao Y, Zeng XC, Jiang L, Lu YF, “Excitations of Precursor Molecules by Different Laser Powers in Laser-Assisted Growth of Diamond Films.” Crystal Growth & Design 2010, 10, 4928.
[40] 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-Prophyrin on Metal Substrates.” J. Phys. Chem. C 2010, 114, 9408.
[39] Shao N, Huang W, Gao Y, Wang LM, Li X, Wang LS, Zeng XC, “Probing the Structure Evolution of Medium-Sized Gold Clusters: Aun- (n=27 to 35).” J. Am. Chem. Soc. 2010, 132, 6596.
[38] Pei Y, Shao N, Gao Y, Zeng XC, “Investigating Active Site of Gold Nanoparticle Au55(PPh3)12Cl6 in Selective Oxidation.” ACS Nano 2010, 4, 2009.
[37] Gao Y, Shao N, Pei Y, Zeng XC, “Icosahedral Crown Gold Nanocluster Au43Cu12 with High Catalytic Activities”. Nano Lett. 2010, 10, 1055.
[36] Wu, MH, Wu XJ, Gao Y, Zeng XC “Patterned Hydrogenation of Graphene: Magnetic Quantum Dot Array”, J. Phys. Chem. C 2010, 114, 139.
[35] Gao Y, Zhao Y, Zeng XC, “Reexamine Low-Energy Structures of Au4- and Au4”, J. Theor. Comput. Chem. 2010, 9, 1.
[34] Pei Y, Gao Y, Shao N, Zeng XC, “Thiolate-Protected Au20(SR)16 Cluster: Prolate Au8 Core with New [Au3(SR)4] Staple Motif”, J. Am. Chem. Soc. (Communication), 2009, 131, 13619.
[33] 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”, J. Am. Chem. Soc. (Communication) 2009, 131, 9484.
[32] Killblane C, Gao Y, Shao N, Zeng XC “Search for Lowest-Energy Nonclassical Fullerene III: C22”, J. Phys. Chem. A 2009, 113, 31, 8839.
[31] Wu M, Wu X, Gao Y, Zeng XC “Materials Design of Half Metallic Graphene and Graphene Nanoribbons” Appl. Phys. Lett. 2009, 94, 223111.
[30] Zhang X, Wang J, Gao Y, Zeng XC “Ab Initio Study of Structural and Magnetic Properties of TMn(ferrocene)n+1 (TM = Sc, Ti, V, Mn) Sandwich Clusters and Nanowires (n = infinity)” ACS Nano, 2009, 3, 537.
[29] Shao N, Pei Y, Gao Y, Zeng XC, “Onset of Double Helical Structure in Small-Sized Homoleptic Gold Thiolate Clusters”, J. Phys. Chem A 2009, 113, 629.
[28] Killblane C, Gao Y, Zeng XC, “Theoretical Optical Absorption and Photoelectron Spectra of Small Endohedral Gold Clusters”, J. Comp. Theo. Nanosci. 2009, 6, 359.
[27] Pei Y, Gao Y, Zeng XC, “Structural Prediction of Thiolate-Protected Au38: A face-Fused Bi-icosahedral Au Core” J. Am. Chem. Soc. (Communication) 2008, 130, 7830-7832.
[26] Wu YD, Han W, Wang DP, Gao Y, Zhao YL “Theoretical Analysis of Secondary Structures of α-aminosy peptides and β-peptides” Acc. Chem. Res. 2008, 41, 1418.
[25] Gao Y, Shao N., Bulusu S, Zeng XC, “Effective CO oxidation on endohedral gold-cage nanoclusters”, J. Phys. Chem. C 2008, 112, 8234.
[24] Wu X, Gao Y, Zeng XC, “Hydrogen storage on Li-dispersed boron carbide nanotube array”, J. Phys. Chem. C 2008, 112, 8458.
[23] Gao Y, Shao N, Zeng XC, “Ab initio study of thiolate-protected Au102 nanocluster” ACS Nano 2008, 2, 1497.
[22] Gao Y, Shao N, Zeng XC, “Medium-Sized Double Magic Metal Clusters: Al@Cu54‾ and Al@Ag54‾”, J. Chem. Phys. 2008, 129, 084703.
[21] Gao Y, Zeng XC, “Ab initio study of hydrogen adsorption on benzenoid linkers in metal-organic framework materials”, J. Phys.: Condens. Matter 2007, 19, 386220.
[20] 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”, J. Phys.: Condens. Matter 2007, 19, 082201. (Top 25 papers of JPCM in 2007)
[19] Shao N., Gao Y, Zeng XC, “Search for Lowest-Energy Fullerenes 2: C38 to C80 and C112 to C120”, J. Phys. Chem. C 2007, 111, 17671.
[18] Pei, Y, Gao Y, Zeng XC, “Exohedral silicon fullerene: SiNPtN/2 (20 ≤ N ≤ 60)” J. Chem. Phys. 2007, 127, 044704.
[17] Lu J, Sabirianov RF, Mei WN, Gao Y, Duan C, Zeng, XC, “Structural and Magnetic Properties of Gd3N@C80”, J. Phys. Chem. B 2006, 110, 23637-23640.
[16] Gao Y, Bulusu S, Zeng XC, “A Global Search of Highly Stable Gold-Covered Bimetallic Clusters M@Aun (n = 8-17): Endohedral Gold Clusters.” ChemPhysChem (Communication) 2006, 7, 2275-2278.
[15] Shao N, Gao Y, Yoo S, An W and Zeng XC, " Search for lowest-energy fullerenes: C98 to C110," J. Phys. Chem. A 2006, 110, 7672-7676.
[14] An W, Bulusu S, Gao Y, 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. 2006, 124, 154310.
[13] Lu J, Mei WN, Gao Y, Zeng XC, Jing M, Li G, Sabirianov RF, Gao Z, You L, Xu J, Yu D, and Ye H, " Structural and electronic properties of Gd@C60: All-electron relativistic total-energy study," Chem. Phys. Lett. 2006, 425, 82-84.
[12] Gao Y, Bulusu S, Zeng XC, “Gold-caged metal clusters with large HOMO-LUMO gap and high electron affinity.” J. Am. Chem. Soc. (Communication) 2005, 127, 15680.
[11] Gao Y, Zeng XC, “Au42: An alternative icosahedral golden fullerene cage.” J. Am. Chem. Soc. (Communication) 2005, 127, 3898.
[10] Gao Y, Killblane C, Zeng XC, "Structures and Stabilities of Small Silicon Cluster: High-Level Ab initio Calculations of Si6," Computing Letters 2005, 1, 343-347.
[9] An W, Gao Y, Busulu S, Zeng XC, “Ab initio calculation of bowl, cage, and ring isomers of C20 and C20-.” J. Chem. Phys. 2005, 122, 204109.
[8] Gao Y, Zeng XC, “M4-Si28 (M=Al, Ga): Metal-encapsulated tetrahedral silicon fullerene.” J. Chem. Phys. 2005, 123, 204325.
[7] Rosa LG, Xiao J, Losovyj YB, Gao Y, Yakovkin IN, Zeng XC, Dowben PA, “Crystalline ice grown on the surface of the ferroelectric polymer poly(vinylidene fluoride) (70%) and trifluoroethylene (30%).” J. Am. Chem. Soc. 2005, 127, 17261.
[6] Gao Y, Wu YD, “Theoretical Study of the secondary structures for Poly(gamma-D-glutamic acid).” Mol. Phys. 2004, 102, 2491.
[5] Gao Y, Liu CG, Jiang YS, “Photochemical properties of carotenoids: what can we get from the VB model?” Science in China Series B-Chemistry 2003, 46, 7.
[4] Ma HB, Gao Y, Li X., Ma J., Liu CG, Jiang YS, “Edge Structure Index for Evaluating the Ground State Properties of One–Dimensional Macro– to Suprabenzenoid Hydrocarbons as Examined by DMRG VB Calculations.” Internet Journal of Electronic Molecular Design 2003, 2, 209.
[3] Gao Y, Liu CG, Jiang YS, “Electronic structure of thiophene oligomer dications: An alternative interpretation from the spin-unrestricted DFT study.” J. Phys. Chem. A 2002, 106, 5380.
[2] Gao Y, Liu CG, Jiang YS, “The valence bond study for benzenoid hydrocarbons of medium to infinite sizes.” J. Phys. Chem. A 2002, 106, 2592.
[1] Zhang Y, Xue J, Gao Y, Fun HK, Xu JH, “Photoinduced [2+2] cycloadditions (the Paterno-Buchi reaction) of 1-acetylisatin with enol ethers-regioselectivity, diastereoselectivity and acid catalysed transformations of the spirooxetane products.” J. Chem. Soc.-Perkin Transactions 2002, 1, 345.
