基本信息
高嶷  男  博导  中国科学院上海应用物理研究所
电子邮件: gaoyi@sinap.ac.cn
通信地址: 中国科学院上海应用物理研究所
邮政编码: 201800

研究领域

计算化学,计算材料学,理论催化,计算生物学

招生信息

现招收硕士、博士研究生、联合培养研究生以及博士后研究人员。
招生专业
070304-物理化学(含:化学物理)
070320-计算机化学
0703J1-纳米科学与技术
招生方向
界面物理与化学
界面水及溶液性质
纳米材料与生物大分子结构与功能

教育背景

1997-09--2002-09 南京大学 理学博士
1992-09--1997-06 南京大学 理学学士

工作经历

   
工作简历
2012-01--今 中国科学院上海应用物理研究所 研究员
2009-11--2011-11 美国内布拉斯加大学林肯分校 研究员
2004-11--2009-11 美国内布拉斯加大学林肯分校 博士后研究员
2002-12--2004-10 香港科技大学 博士后

出版信息

   
发表论文
[1] Jin, Le, Zhang, Depeng, Zhu, Yu, Yang, Xinrui, Gao, Yi, Wang, Zhigang. A Step-by-Step Process-Induced Unidirectional Oriented Water Wire in the Nanotube. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2021, 12(1): 350-354, [2] Li, Danhui, Zhang, Zhiyuan, Jiang, Wanrun, Zhu, Yu, Gao, Yi, Wang, Zhigang. Uncooperative Effect of Hydrogen Bond on Water Dimer. CHINESE PHYSICS LETTERS[J]. 2021, 38(1): 35-39, http://lib.cqvip.com/Qikan/Article/Detail?id=7104432209.
[3] ZhongKang Han, Debalaya Sarker, Runhai Ouyang, Aliaksei Mazheika, Yi Gao, Sergey V Levchenko. Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence. NATURE COMMUNICATIONS[J]. 2021, 12(1): http://dx.doi.org/10.1038/s41467-021-22048-9.
[4] Sheng, Liping, Li, Songda, Ma, Zhaoxia, Wang, Fei, He, Hu, Gao, Yi, Zhu, Beien, Wang, Yong, Yang, Hangsheng. Mechanistic insight into the influence of O-2 on N2O formation in the selective catalytic reduction of NO with NH3 over Pd/CeO2 catalyst. CATALYSIS SCIENCE & TECHNOLOGY[J]. 2021, 11(5): http://dx.doi.org/10.1039/d0cy02325f.
[5] Chen, Shiyuan, Li, Songda, You, Ruiyang, Guo, Ziyi, Wang, Fei, Li, Guanxing, Yuan, Wentao, Zhu, Beien, Gao, Yi, Zhang, Ze, Yang, Hangsheng, Wang, Yong. Elucidation of Active Sites for CH4 Catalytic Oxidation over Pd/CeO2 Via Tailoring Metal-Support Interactions. ACS CATALYSIS[J]. 2021, 11(9): 5666-5677, http://dx.doi.org/10.1021/acscatal.1c00839.
[6] Meng, Jun, Zhu, Beien, Gao, Yi. Structure reconstruction of metal/alloy in reaction conditions: a volcano curve?. FARADAY DISCUSSIONS[J]. 2021, 229: 62-74, http://dx.doi.org/10.1039/c9fd00128j.
[7] Rongtan Li, Xiaoyan Xu, Beien Zhu, XiaoYan Li, Yanxiao Ning, Rentao Mu, Pengfei Du, Mengwei Li, Huike Wang, Jiajie Liang, Yongsheng Chen, Yi Gao, Bing Yang, Qiang Fu, Xinhe Bao. In situ identification of the metallic state of Ag nanoclusters in oxidative dispersion. NATURE COMMUNICATIONS[J]. 2021, 12(1): https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7930130/.
[8] Yi Gao. Pauli Repulsion Enhanced Mobility of Ultraconfined Water. ACS Nano. 2021, [9] Yuan, Wentao, Zhu, Beien, Fang, Ke, Li, XiaoYan, Hansen, Thomas W, Ou, Yang, Yang, Hangsheng, Wagner, Jakob B, Gao, Yi, Wang, Yong, Zhang, Ze. In situ manipulation of the active Au-TiO2 interface with atomic precision during CO oxidation. SCIENCE[J]. 2021, 371(6528): 517-+, http://dx.doi.org/10.1126/science.abe3558.
[10] Wang, Endong, Zhu, Beien, Gao, Yi. Discontinuous transition between Zundel and Eigen for H5O2+*. CHINESE PHYSICS B[J]. 2020, 29(8): 54-58, http://dx.doi.org/10.1088/1674-1056/ab973d.
[11] Zhang, Xiaoben, Han, Shaobo, Zhu, Beien, Zhang, Guanghui, Li, Xiaoyan, Gao, Yi, Wu, Zhaoxuan, Yang, Bing, Liu, Yuefeng, Baaziz, Walid, Ersen, Ovidiu, Gu, Meng, Miller, Jeffrey T, Liu, Wei. Reversible loss of core-shell structure for Ni-Au bimetallic nanoparticles during CO2 hydrogenation. NATURE CATALYSIS[J]. 2020, 3(4): 411-417, https://www.webofscience.com/wos/woscc/full-record/WOS:000521527900003.
[12] Li, Tongtong, Wang, Rong, Yang, Minghe, Zhao, Shuaishuai, Li, Zhijie, Miao, Junjian, Gao, ZhiDa, Gao, Yi, Song, YanYan. Tuning the surface segregation composition of a PdCo alloy by the atmosphere for increasing electrocatalytic activity. SUSTAINABLE ENERGY & FUELS[J]. 2020, 4(1): 380-386, http://dx.doi.org/10.1039/c9se00620f.
[13] Xu Liu, Wen Wu Xu, Xinyu Huang, Endong Wang, Xiao Cai, Yue Zhao, Jin Li, Min Xiao, Chunfeng Zhang, Yi Gao, Weiping Ding, Yan Zhu. De novo design of Au36(SR)24 nanoclusters. Nature Communications[J]. 2020, 11(1): 1-7, Springer_JournalArticle.
[14] Sun, Yuanhe, Zhu, Daming, Liang, Zhaofeng, Zhao, Yuanxin, Tian, Weifeng, Ren, Xiaochuan, Wang, Juan, Li, Xiaoyan, Gao, Yi, Wen, Wen, Huang, Yaobo, Li, Xiaolong, Tai, Renzhong. Facile renewable synthesis of nitrogen/oxygen co-doped graphene-like carbon nanocages as general lithium-ion and potassium-ion battery anodes. CARBON[J]. 2020, 167: 685-695, https://www.webofscience.com/wos/woscc/full-record/WOS:000565244500004.
[15] Zhu, Beien, Meng, Jun, Yuan, Wentao, Zhang, Xun, Yang, Hangsheng, Wang, Yong, Gao, Yi. Reshaping of Metal Nanoparticles Under Reaction Conditions. ANGEWANDTE CHEMIE-INTERNATIONAL EDITIONnull. 2020, 59(6): 2171-2180, http://dx.doi.org/10.1002/anie.201906799.
[16] Bhalkikar, Anuja, Wu, TaiSing, Fisher, Tamra J, Sarella, Anandakumar, Zhang, Dawei, Gao, Yi, Soo, YunLiang, Cheung, Chin Li. Tunable catalytic activity of gadolinium-doped ceria nanoparticles for pro-oxidation of hydrogen peroxide. NANO RESEARCH[J]. 2020, 13(9): 2384-2392, http://lib.cqvip.com/Qikan/Article/Detail?id=7102790823.
[17] Ruichun Luo, Wen Wu Xu, Yongzheng Zhang, Ziqian Wang, Xiaodong Wang, Yi Gao, Pan Liu, Mingwei Chen. Van der Waals interfacial reconstruction in monolayer transition-metal dichalcogenides and gold heterojunctions. Nature Communications[J]. 2020, 11(1): 1-12, https://doaj.org/article/3726740741e34303b7eb752c72119687.
[18] Zhu, Beien, Qi, Rui, Yuan, Lina, Gao, Yi. Real-time atomistic simulation of the Ostwald ripening of TiO(2)supported Au nanoparticles. NANOSCALE[J]. 2020, 12(37): 19142-19148, http://dx.doi.org/10.1039/d0nr04571c.
[19] Yuan, Wentao, Zhu, Beien, Li, XiaoYan, Hansen, Thomas W, Ou, Yang, Fang, Ke, Yang, Hangsheng, Zhang, Ze, Wagner, Jakob B, Gao, Yi, Wang, Yong. Visualizing H2O molecules reacting at TiO2 active sites with transmission electron microscopy. SCIENCE[J]. 2020, 367(6476): 428-+, http://dx.doi.org/10.1126/science.aay2474.
[20] Yuan, Lina, Li, Xiaoyan, Zhu, Beien, Zhang, Guiling, Gao, Yi. Reshaping of Rh nanoparticles in operando conditions. CATALYSIS TODAY[J]. 2020, 350: 184-191, http://dx.doi.org/10.1016/j.cattod.2019.06.033.
[21] Zhong, JianQiang, Han, ZhongKang, Werner, Kristin, Li, XiaoYan, Gao, Yi, Shaikhutdinov, Shamil, Freund, HansJoachim. Water-Assisted Homolytic Dissociation of Propyne on a Reduced Ceria Surface. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION[J]. 2020, 59(15): 6150-6154, https://www.webofscience.com/wos/woscc/full-record/WOS:000514239300001.
[22] Yi Gao. Understanding the Chemical Insight of Staple Motifs of Thiolate-Protected Gold Nanoclusters. Small. 2020, [23] Yuanhe Sun, Daming Zhu, Zhaofeng Liang, Yuanxin Zhao, Weifeng Tian, Xiaochuan Ren, Juan Wang, Xiaoyan Li, Yi Gao, Wen Wen, Yaobo Huang, Xiaolong Li, Renzhong Tai. 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, http://dx.doi.org/10.1016/j.carbon.2020.06.046.
[24] Guo, Pan, Gao, Yi. Coalescence of Au Nanoparticles without Ligand Detachment. PHYSICAL REVIEW LETTERS[J]. 2020, 124(6): https://www.webofscience.com/wos/woscc/full-record/WOS:000513240600007.
[25] Zegkinoglou, Ioannis, Pielsticker, Lukas, Han, ZhongKang, Divins, Nuria J, Kordus, David, Chen, YenTing, Escudero, Carlos, PerezDieste, Virginia, Zhu, Beien, Gao, Yi, Roldan Cuenya, Beatriz. Surface Segregation in CuNi Nanoparticle Catalysts During CO2 Hydrogenation: The Role of CO in the Reactant Mixture. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2019, 123(13): 8421-8428, https://www.webofscience.com/wos/woscc/full-record/WOS:000463844500089.
[26] Liu, Xinyi, Yang, Deheng, Li, Yadong, Gao, Yi, Liu, WeiTao. Anisotropic Adsorption of 2-Phenylethyl Alcohol on a Rutile (110) Surface. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2019, 123(49): 29759-29764, https://www.webofscience.com/wos/woscc/full-record/WOS:000503114100026.
[27] Wu, Zhemin, Tang, Min, Li, Xiaoyan, Luo, Sai, Yuan, Wentao, Zhu, Beien, Zhang, Hui, Yang, Hangsheng, Gao, Yi, Wang, Yong. Surface faceting and compositional evolution of Pd@ Au core- shell nanocrystals during in situ annealing. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2019, 21(6): 3134-3139, http://dx.doi.org/10.1039/c8cp07576j.
[28] Du, Jifeng, Meng, Jun, Li, XiaoYan, Zhu, Beien, Gao, Yi. Multiscale atomistic simulation of metal nanoparticles under working conditions. NANOSCALE ADVANCESnull. 2019, 1(7): 2478-2484, https://www.webofscience.com/wos/woscc/full-record/WOS:000478576700001.
[29] Meng, Jun, Hou, Chengyi, Wang, Hongzhi, Chi, Qijin, Gao, Yi, Zhu, Beien. Oriented attachment growth of monocrystalline cuprous oxide nanowires in pure water. NANOSCALE ADVANCES[J]. 2019, 1(6): 2174-2179, [30] Chen, Shuang, Bie, Jie, Fa, Wei, Zha, Yucheng, Gao, Yi, Zeng, Xiao Cheng. Iron Clusters Embedded in Graphene Nanocavities: Heat-Induced Structural Evolution and Catalytic C-C Bond Breaking. ACS APPLIED NANO MATERIALS[J]. 2019, 2(1): 535-545, [31] Yi Gao. Unexpected Strong Xe Binding by Host-Guest Interaction. Phyiscal Chemistry Chemical Physics. 2019, [32] Yang, Daibei, Luo, Lingheng, Gao, Yi, Chen, Shuang, Zeng, Xiao Cheng. Rational design of one-dimensional hybrid organic-inorganic perovskites with room-temperature ferroelectricity and strong piezoelectricity. MATERIALS HORIZONS[J]. 2019, 6(7): 1463-1473, [33] Chmielewski, Adrian, Meng, Jun, Zhu, Beien, Gao, Yi, Guesmi, Hazar, Prunier, Helene, Alloyeau, Damien, Wang, Guillaume, Louis, Catherine, Delannoy, Laurent, Afanasiev, Pavel, Ricolleau, Christian, Nelayah, Jaysen. Reshaping Dynamics of Gold Nanoparticles under H-2 and O-2 at Atmospheric Pressure. ACS NANO[J]. 2019, 13(2): 2024-2033, https://www.webofscience.com/wos/woscc/full-record/WOS:000460199400101.
[34] Yang, DaiBei, Jian, ZhiBin, Gao, Yi, Chen, Shuang. Computational discovery of weak-intermolecular-interaction-tuning ferroelectricity/ferroelasticity of pure organic rotator-stator-type assemblies designed through a symmetry/structure-limited structure search. MOLECULAR SYSTEMS DESIGN & ENGINEERING[J]. 2019, 4(6): 1136-1144, https://www.webofscience.com/wos/woscc/full-record/WOS:000503260000005.
[35] Yang, Jinrong, Li, Lei, Wang, Shixian, Li, Hui, Francisco, Joseph S, Zeng, Xiao Cheng, Gao, Yi. Unraveling a New Chemical Mechanism of Missing Sulfate Formation in Aerosol Haze: Gaseous NO2 with Aqueous HSO3-/SO32-. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY[J]. 2019, 141(49): 19312-19320, https://www.webofscience.com/wos/woscc/full-record/WOS:000502687800020.
[36] Yu, Jian, Li, XiaoYan, Miao, Junjian, Yuan, Wentao, Zhou, Shihui, Zhu, Beien, Gao, Yi, Yang, Hangsheng, Zhang, Ze, Wang, Yong. Atomic Mechanism in Layer-by-Layer Growth via Surface Reconstruction. NANO LETTERS[J]. 2019, 19(6): 4205-4210, http://dx.doi.org/10.1021/acs.nanolett.9b01934.
[37] Zhao, Zheng, Xu, Haoxiang, Gao, Yi, Cheng, Daojian. Universal description of heating-induced reshaping preference of core-shell bimetallic nanoparticles. NANOSCALE[J]. 2019, 11(3): 1386-1395, [38] Zhang, Dawei, Han, ZhongKang, Murgida, Gustavo E, Veronica GandugliaPirovano, M, Gao, Yi. Oxygen-Vacancy Dynamics and Entanglement with Polaron Hopping at the Reduced CeO2(111) Surface. PHYSICAL REVIEW LETTERS[J]. 2019, 122(9): [39] Sun, Yongnan, Wang, Endong, Ren, Yujing, Xiao, Kang, Liu, Xu, Yang, Dan, Gao, Yi, Ding, Weiping, Zhu, Yan. The Evolution in Catalytic Activity Driven by Periodic Transformation in the Inner Sites of Gold Clusters. ADVANCED FUNCTIONAL MATERIALS[J]. 2019, 29(38): [40] Yang, Jinrong, Gao, Yi. A dipole-dipole interaction tuning the photoluminescence of silicon quantum dots in a water vapor environment. NANOSCALE[J]. 2019, 11(4): 1790-1797, [41] Han, ZhongKang, Zhang, Lei, Liu, Meilin, GandugliaPirovano, Maria Veronica, Gao, Yi. The Structure of Oxygen Vacancies in the Near-Surface of Reduced CeO2 (111) Under Strain (vol 7, 436, 2019). FRONTIERS IN CHEMISTRYnull. 2019, 7: [42] Meng, Jun, Zhu, Beien, Gao, Yi. Surface Composition Evolution of Bimetallic Alloys under Reaction Conditions. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2019, 123(46): 28241-28247, [43] Han, ZhongKang, Zhang, Lei, Liu, Meilin, Veronica GandugliaPirovano, Maria, Gao, Yi. The Structure of Oxygen Vacancies in the Near-Surface of Reduced CeO2 (111) Under Strain. FRONTIERS IN CHEMISTRY[J]. 2019, 7: https://doaj.org/article/03a6660c5b6e4720b135b452737573f1.
[44] Hu Jun, Gao Yi. Interfacial water and catalysis. ACTA PHYSICA SINICA[J]. 2019, 68(1): [45] Yi Gao. The Evolution in Catalytic Activity Driven by Periodic Transformation in the Inner Sites of Au8n+4(SR)4n+8 Nanoclusters. Advanced Functional Materials. 2019, [46] Li, XiaoYan, Zhu, Beien, Qi, Rui, Gao, Yi. Real-Time Simulation of Nonequilibrium Nanocrystal Transformations. ADVANCED THEORY AND SIMULATIONS[J]. 2019, 2(1): https://www.webofscience.com/wos/woscc/full-record/WOS:000455107500013.
[47] Xu, Wen Wu, Zeng, Xiao Cheng, Gao, Yi. The structural isomerism in gold nanoclusters. NANOSCALE[J]. 2018, 10(20): 9476-9483, https://www.webofscience.com/wos/woscc/full-record/WOS:000433260300007.
[48] Miao, Junjian, Xiong, Zhenhai, Gao, Yi. The effects of aerogen-bonding on the geometries and spectral properties of several small molecular clusters containing XeO3. JOURNAL OF PHYSICS-CONDENSED MATTER[J]. 2018, 30(44): https://www.webofscience.com/wos/woscc/full-record/WOS:000447049500001.
[49] Peng, Tianhuan, Miao, Junjian, Gao, Zhaoshuai, Zhang, Linjuan, Gao, Yi, Fan, Chunhai, Li, Di. Reactivating Catalytic Surface: Insights into the Role of Hot Holes in Plasmonic Catalysis. SMALL[J]. 2018, 14(12): https://www.webofscience.com/wos/woscc/full-record/WOS:000428344300023.
[50] Zhang, Depeng, Zhang, Zhiyuan, Jiang, Wanrun, Gao, Yi, Wang, Zhigang. Effect of confinement on water rotation via quantum tunnelling. NANOSCALE[J]. 2018, 10(39): 18622-18626, https://www.webofscience.com/wos/woscc/full-record/WOS:000448421100021.
[51] Gao, Yi, Zhu, Beien. Structural evolution of metal nanoparticles in operando conditions. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETYnull. 2018, 256: https://www.webofscience.com/wos/woscc/full-record/WOS:000447600002028.
[52] Xu, Wen Wu, Zeng, Xiao Cheng, Gao, Yi. Application of Electronic Counting Rules for Ligand-Protected Gold Nanoclusters. ACCOUNTS OF CHEMICAL RESEARCHnull. 2018, 51(11): 2739-2747, https://www.webofscience.com/wos/woscc/full-record/WOS:000451245900016.
[53] Xu Wenwu, Gao Yi. Thiolate-Protected Hollow Gold Nanospheres. ACTA PHYSICO-CHIMICA SINICA[J]. 2018, 34(7): 770-775, https://www.webofscience.com/wos/woscc/full-record/WOS:000429142800008.
[54] Jiang, Xiankai, Gao, Yi, Lal, Ratnesh, Hu, Jun, Song, Bo. Asymmetry induces Q-band split in the electronic excitations of magnesium porphyrin. MOLECULAR PHYSICS[J]. 2018, 116(13): 1697-1705, http://dx.doi.org/10.1080/00268976.2018.1444207.
[55] Xu Wenwu, Gao Yi. 巯基保护的中空金纳米球. 物理化学学报[J]. 2018, 34(7): 770-775, http://lib.cqvip.com/Qikan/Article/Detail?id=675491462.
[56] Yuan, Wentao, Meng, Jun, Zhu, Beien, Gao, Yi, Zhang, Ze, Sun, Chenghua, Wang, Yong. Unveiling the Atomic Structures of the Minority Surfaces of TiO2 Nanocrystals. CHEMISTRY OF MATERIALS[J]. 2018, 30(1): 288-295, https://www.webofscience.com/wos/woscc/full-record/WOS:000419999400030.
[57] Gao, Yi, Xu, Wenwu, Zeng, Xiao. Understanding and prediction of the structures of ligand-protected gold nanoclusters using electron counting rule. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETYnull. 2018, 256: https://www.webofscience.com/wos/woscc/full-record/WOS:000447600004342.
[58] Yuan, Wentao, Zhang, Dawei, Ou, Yang, Fang, Ke, Zhu, Beien, Yang, Hangsheng, Hansen, Thomas W, Wagner, Jakob B, Zhang, Ze, Gao, Yi, Wang, Yong. Direct In Situ TEM Visualization and Insight into the Facet-Dependent Sintering Behaviors of Gold on TiO2. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION[J]. 2018, 57(51): 16827-16831, http://dx.doi.org/10.1002/anie.201811933.
[59] Tang, Min, Zhu, Beien, Meng, Jun, Zhang, Xun, Yuan, Wentao, Zhang, Ze, Gao, Yi, Wang, Yong. Pd-Pt nanoalloy transformation pathways at the atomic scale. MATERIALS TODAY NANO[J]. 2018, 1: 41-46, https://www.webofscience.com/wos/woscc/full-record/WOS:000603552300006.
[60] Han, ZhongKang, Yang, YiZhou, Zhu, Beien, Veronica GandugliaPirovano, M, Gao, Yi. Unraveling the oxygen vacancy structures at the reduced CeO2(111) surface. PHYSICAL REVIEW MATERIALS[J]. 2018, 2(3): https://www.webofscience.com/wos/woscc/full-record/WOS:000427360800004.
[61] Xu, Haoxiang, Cheng, Daojian, Gao, Yi, Zeng, Xiao Cheng. Assessment of Catalytic Activities of Gold Nanoclusters with Simple Structure Descriptors. ACS CATALYSIS[J]. 2018, 8(10): 9702-9710, https://www.webofscience.com/wos/woscc/full-record/WOS:000447224100080.
[62] Yang, Deheng, Li, Yadong, Liu, Xinyi, Cao, Yue, Gao, Yi, Shen, Y Ron, Liu, WeiTao. Facet-specific interaction between methanol and TiO2 probed by sum-frequency vibrational spectroscopy. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA[J]. 2018, 115(17): E3888-E3894, https://www.webofscience.com/wos/woscc/full-record/WOS:000430697500007.
[63] Meng, Jun, Zhu, Beien, Gao, Yi. Shape Evolution of Metal Nanoparticles in Binary Gas Environment. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2018, 122(11): 6144-6150, https://www.webofscience.com/wos/woscc/full-record/WOS:000428356700034.
[64] Duan, Manyi, Yu, Jian, Meng, Jun, Zhu, Beien, Wang, Yong, Gao, Yi. Reconstruction of Supported Metal Nanoparticles in Reaction Conditions. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION[J]. 2018, 57(22): 6464-6469, http://dx.doi.org/10.1002/anie.201800925.
[65] Li, Yadong, Gao, Yi. Carboxylic Acid Group-Induced Oxygen Vacancy Migration on an Anatase (101) Surface. LANGMUIR[J]. 2018, 34(1): 546-552, https://www.webofscience.com/wos/woscc/full-record/WOS:000422611500065.
[66] 许文武, 高嶷. 巯基保护的中空金纳米球. 物理化学学报. 2018, 34(7): 770-775, http://lib.cqvip.com/Qikan/Article/Detail?id=675491462.
[67] Zhang, Xun, Meng, Jun, Zhu, Beien, Yuan, Wentao, Yang, Hangsheng, Zhang, Ze, Gao, Yi, Wang, Yong. Unexpected refacetting of palladium nanoparticles under atmospheric N-2 conditions. CHEMICAL COMMUNICATIONS[J]. 2018, 54(62): 8587-8590, http://dx.doi.org/10.1039/c8cc04574g.
[68] Yi Gao. In situ TEM Studies of Shape Evolution of Pd Nanoparticles under Oxygen and Hydrogen Environment at Atmospheric Pressure. Chemical Communications. 2017, [69] Miao, Junjian, Xu, Wenwu, Zhu, Beien, Gao, Yi. Ti12Xe: A twelve-coordinated Xe-containing molecule. PHYSICS LETTERS A[J]. 2017, 381(29): 2363-2366, https://www.webofscience.com/wos/woscc/full-record/WOS:000403986900013.
[70] Xu WW, Zeng XC, Gao Y. Au3(μ3-S)(0e) elementary block: new insights into ligated gold clusters with μ3-sulfido motifs. NANOSCALE[J]. 2017, 9(26): 8990-8996, [71] Xu, Haoxiang, Cheng, Daojian, Gao, Yi. Design of High-Performance Pd-Based Alloy Nanocatalysts for Direct Synthesis of H2O2. ACS CATALYSIS[J]. 2017, 7(3): 2164-2170, https://www.webofscience.com/wos/woscc/full-record/WOS:000395726500080.
[72] Yi Gao. The Switch of the Binding Behaviors between Xe and π System Induced by the Change of Oxidation State of Cu Ion. Molecular Simulation. 2017, [73] Xu, Wen Wu, Zeng, Xiao Cheng, Gao, Yi. Au-13(8e): A secondary block for describing a special group of liganded gold clusters containing icosahedral Au-13 motifs. CHEMICAL PHYSICS LETTERS[J]. 2017, 675: 35-39, http://dx.doi.org/10.1016/j.cplett.2017.03.001.
[74] Miao, Junjian, Gao, Yi. The switch of the binding behaviours between Xe and pi system induced by the change of oxidation state of Cu. MOLECULAR SIMULATION[J]. 2017, 43(13-16): 1256-1259, https://www.webofscience.com/wos/woscc/full-record/WOS:000416672600035.
[75] Zhu, Daming, Liu, Xing, Gao, Yi, Li, Yadong, Wang, Rui, Xu, Zijian, Ji, Gengwu, Jiang, Sheng, Zhao, Bin, Yin, Guangzhi, Li, Li, Yang, Tieying, Wang, Yong, Yi, Lin, Li, Xiaolong, Tai, Renzhong. In Situ Observation of Thermal Proton Transport through Graphene Layers. ACS NANO[J]. 2017, 11(9): 8970-8977, http://dx.doi.org/10.1021/acsnano.7b03359.
[76] Han, ZhongKang, Wang, YangGang, Gao, Yi. Catalytic role of vacancy diffusion in ceria supported atomic gold catalyst. CHEMICAL COMMUNICATIONS[J]. 2017, 53(65): 9125-9128, https://www.webofscience.com/wos/woscc/full-record/WOS:000407333400020.
[77] Zhang, Lijuan, Zhang, Yuebin, Cheng, Jie, Wang, Lei, Wang, Xingya, Zhang, Meng, Gao, Yi, Hu, Jun, Zhang, Xuehua, Lu, Junhong, Li, Guohui, Tai, Renzhong, Fang, Haiping, 吕军鸿. Inert Gas Deactivates Protein Activity by Aggregation. SCIENTIFIC REPORTS[J]. 2017, 7(1): http://cas-ir.dicp.ac.cn/handle/321008/149979.
[78] Chen, Jige, Chen, Shunda, Gao, Yi. Supersonic thermal excitation-induced shock wave in black phosphorene. PHYSICAL REVIEW B[J]. 2017, 95(13): https://www.webofscience.com/wos/woscc/full-record/WOS:000399381100002.
[79] Wen Wu Xu, Xiao Cheng Zeng, Yi Gao. Correspondence: Reply to ‘On the bonding in ligand-protected gold clusters’. Nature Communications[J]. 2017, 8(1): 1-3, https://doaj.org/article/5f33f1e6c98c463883821ed817b5e783.
[80] Zhu, Beien, Meng, Jun, Gao, Yi. Equilibrium Shape of Metal Nanoparticles under Reactive Gas Conditions. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2017, 121(10): 5629-5634, https://www.webofscience.com/wos/woscc/full-record/WOS:000396969900020.
[81] Xu, Wen Wu, Zeng, Xiao Cheng, Gao, Yi. Au-3(mu(3)-S)(0e) elementary block: new insights into ligated gold clusters with mu(3)-sulfido motifs. NANOSCALE[J]. 2017, 9(26): 8990-8996, https://www.webofscience.com/wos/woscc/full-record/WOS:000411293800012.
[82] Xu, Wen Wu, Zeng, Xiao Cheng, Gao, Yi. Reply to 'On the bonding in ligand-protected gold clusters'. NATURE COMMUNICATIONSnull. 2017, 8(-): https://www.webofscience.com/wos/woscc/full-record/WOS:000414534700015.
[83] Zhang, Xun, Meng, Jun, Zhu, Beien, Yu, Jian, Zou, Shihui, Zhang, Ze, Gao, Yi, Wang, Yong. In situ TEM studies of the shape evolution of Pd nanocrystals under oxygen and hydrogen environments at atmospheric pressure. CHEMICAL COMMUNICATIONS[J]. 2017, 53(99): 13213-13216, http://dx.doi.org/10.1039/c7cc07649e.
[84] Han, ZhongKang, Gao, Yi. Water Adsorption and Dissociation on Ceria-Supported Single-Atom Catalysts: A First-Principles DFT plus U Investigation. CHEMISTRY-A EUROPEAN JOURNAL[J]. 2016, 22(6): 2092-2099, http://ir.sinap.ac.cn/handle/331007/25892.
[85] Yi Gao. Ceria-supported Single-Atom Catalysts on Water Dissociation Reaction: A First-Principle DFT+U investigation. Chemistry-A European Journal. 2016, [86] Xu, Wen Wu, Li, Yadong, Gao, Yi, Zeng, Xiao Cheng. Medium-sized Au-40(SR)(24) and Au-52(SR)(32) nanoclusters with distinct gold-kernel structures and spectroscopic features. NANOSCALE[J]. 2016, 8(3): 1299-1304, http://ir.sinap.ac.cn/handle/331007/25771.
[87] Xu, Wen Wu, Li, Yadong, Gao, Yi, Zeng, Xiao Cheng. Unraveling a generic growth pattern in structure evolution of thiolate-protected gold nanoclusters. NANOSCALE[J]. 2016, 8(14): 7396-7401, http://ir.sinap.ac.cn/handle/331007/25886.
[88] Yang, Jinrong, Fang, Haiping, Gao, Yi. Effect of Water Adsorption on the Photoluminescence of Silicon Quantum Dots. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2016, 7(10): 1788-1793, http://ir.sinap.ac.cn/handle/331007/25702.
[89] Yi Gao. Shape Evolution of Metal Nanoparticles in Water Vapor Environments. Nano Letters. 2016, [90] Guo, Ping, Lei, Xiaoling, Gao, Yi. Conformational flexibility of PPII-helix: A density functional theory study. CHEMICAL PHYSICS LETTERS[J]. 2016, 651(-): 109-113, http://dx.doi.org/10.1016/j.cplett.2016.03.032.
[91] Yang, Jinrong, Fang, Haiping, Gao, Yi. Microscopic mechanism for light-induced degradation of silicon solar cell in water vapor environment. NANO ENERGY[J]. 2016, 30: 614-620, http://dx.doi.org/10.1016/j.nanoen.2016.10.063.
[92] Wen Wu Xu, Beien Zhu, Xiao Cheng Zeng, Yi Gao. A grand unified model for liganded gold clusters. NATURE COMMUNICATIONS[J]. 2016, 7(1): http://ir.sinap.ac.cn/handle/331007/26405.
[93] Yi Gao. Medium-Sized Au40(SR)24 and Au52(SR)32 Nanoclusters with Distinct Gold-Kernel Structure and Spectroscopy Features. Nanoscale. 2016, [94] Yi Gao. Structure Stability of AuTi4 Nanocluster with Water Adsorption. Physics Letters A. 2016, [95] Cao, Yue, Chen, Shiyou, Li, Yadong, Gao, Yi, Yang, Deheng, Shen, Yuen Ron, Liu, WeiTao. Evolution of anatase surface active sites probed by in situ sum-frequency phonon spectroscopy. SCIENCE ADVANCES[J]. 2016, 2(9): https://www.webofscience.com/wos/woscc/full-record/WOS:000397159100009.
[96] Echeverria, Elena, Dong, Bin, Peterson, George, Silva, Joseph P, Wilson, Ethiyal R, Driver, M Sky, Jun, YoungSi, Stucky, Galen D, Knight, Sean, Hofmann, Tino, Han, ZhongKang, Shao, Nan, Gao, Yi, Mei, WaiNing, Nastasi, Michael, Dowben, Peter A, Kelber, Jeffry A. Semiconducting boron carbides with better charge extraction through the addition of pyridine moieties. JOURNAL OF PHYSICS D-APPLIED PHYSICS[J]. 2016, 49(35): http://ir.sinap.ac.cn/handle/331007/26619.
[97] Chen, Jige, Chen, Shunda, Gao, Yi. Anisotropy Enhancement of Thermal Energy Transport in Supported Black Phosphorene. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2016, 7(13): 2518-2523, http://ir.sinap.ac.cn/handle/331007/26427.
[98] Chen, Jige, Wang, Chunlei, Wei, Ning, Wan, Rongzheng, Gao, Yi. 3D flexible water channel: stretchability of nanoscale water bridge. NANOSCALE[J]. 2016, 8(10): 5676-5681, http://ir.sinap.ac.cn/handle/331007/25632.
[99] Miao, Junjian, Song, Bo, Gao, Yi. Enhanced Aerogen- Interaction by a Cation- Force. CHEMISTRY-A EUROPEAN JOURNAL[J]. 2016, 22(8): 2586-2589, http://ir.sinap.ac.cn/handle/331007/25713.
[100] 朱倍恩, 刘小吉, 高嶷. NiMo合金在水环境中表面偏析现象的理论模拟研究. 中国科学:物理学 力学 天文学[J]. 2016, v.46(5): 97-102, http://ir.sinap.ac.cn/handle/331007/26181.
[101] Wu, Dengfeng, Xu, Haoxiang, Cao, Dapeng, Fisher, Adrian, Gao, Yi, Cheng, Daojian. PdCu alloy nanoparticle-decorated copper nanotubes as enhanced electrocatalysts: DFT prediction validated by experiment. NANOTECHNOLOGY[J]. 2016, 27(49): http://ir.sinap.ac.cn/handle/331007/26593.
[102] Yang, Jinrong, Fang, Haiping, Gao, Yi. Effect of Water Adsorption on the Photoluminescence of Silicon Quantum Dots. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2016, 7(10): 1788-1793, http://ir.sinap.ac.cn/handle/331007/25702.
[103] Zhu, Beien, Xu, Zhen, Wang, Chunlei, Gao, Yi. Shape Evolution of Metal Nanoparticles in Water Vapor Environment. NANO LETTERS[J]. 2016, 16(4): 2628-2632, http://ir.sinap.ac.cn/handle/331007/25831.
[104] Zhang, Meng, Gao, Yi, Fang, Haiping. A new understanding of inert gas narcosis. CHINESE PHYSICS Bnull. 2016, 25(1): http://dx.doi.org/10.1088/1674-1056/25/1/013602.
[105] Han, ZhongKang, Gao, Yi. A 2D-3D structure transition of gold clusters on CeO2-X(111) surfaces and its influence on CO and O-2 adsorption: a comprehensive DFT plus U investigation. NANOSCALE[J]. 2015, 7(1): 308-316, http://ir.sinap.ac.cn/handle/331007/24368.
[106] Zhao, Yu, Khetrapal, Navneet, Li, Hui, Gao, Yi, Zeng, Xiao. Adsorption of O2 on neutral/charged Aun (n=1-3) clusters: A comparative study between DFT and coupled cluster calculations. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETYnull. 2015, 249: http://apps.webofknowledge.com/CitedFullRecord.do?product=UA&colName=WOS&SID=5CCFccWmJJRAuMzNPjj&search_mode=CitedFullRecord&isickref=WOS:000411183304180.
[107] Xu, Wen Wu, Gao, Yi, Zeng, Xiao Cheng. Unraveling structures of protection ligands on gold nanoparticle Au-68(SH)(32). SCIENCE ADVANCES[J]. 2015, 1(3): https://www.webofscience.com/wos/woscc/full-record/WOS:000216592400015.
[108] Li, Hui, Li, Lei, Pedersen, Andreas, Gao, Yi, Khetrapal, Navneet, Jonsson, Hannes, Zeng, Xiao Cheng. Magic-Number Gold Nanoclusters with Diameters from 1 to 3.5 nm: Relative Stability and Catalytic Activity for CO Oxidation. NANO LETTERS[J]. 2015, 15(1): 682-688, http://ir.sinap.ac.cn/handle/331007/24498.
[109] Wan, XianKai, Xu, Wen Wu, Yuan, ShangFu, Gao, Yi, Zeng, XiaoCheng, Wang, QuanMing. A Near-Infrared-Emissive Alkynyl-Protected Au-24 Nanocluster. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION[J]. 2015, 54(33): 9683-9686, http://ir.sinap.ac.cn/handle/331007/24853.
[110] Chen, Jige, Gao, Yi, Wang, Chunlei, Zhang, Renliang, Zhao, Hong, Fang, Haiping. Impeded Mass Transportation Due to Defects in Thermally Driven Nanotube Nanomotor. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2015, 119(30): 17362-17368, http://ir.sinap.ac.cn/handle/331007/24950.
[111] Yi Gao. Unravelling the Atomic Structures of the Au68(SR)34 Nanoparticles. The Journal of Physical Chemistry C. 2015, [112] Miao, Junjian, Song, Bo, Gao, Yi. Is Aerogen-pi Interaction Capable of Initiating the Noncovalent Chemistry of Group 18?. CHEMISTRY-AN ASIAN JOURNAL[J]. 2015, 10(12): 2614-2617, https://www.webofscience.com/wos/woscc/full-record/WOS:000368346300008.
[113] Yi Gao. Magic-Number Gold Nanoclusters with diameter 1 to 3.5 nm: Relative Stability and Catalytic Activity for CO Oxidation. Nano Letters. 2015, [114] Xu, Zhen, Gao, Yi, Wang, Chunlei, Fang, Haiping. Nanoscale Hydrophilicity on Metal Surfaces at Room Temperature: Coupling Lattice Constants and Crystal Faces. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2015, 119(35): 20409-20415, http://ir.sinap.ac.cn/handle/331007/25000.
[115] Gao, Yi, Wu, Xiaojun, Zeng, Xiao Cheng. Designs of fullerene-based frameworks for hydrogen storage. JOURNAL OF MATERIALS CHEMISTRY A[J]. 2014, 2(16): 5910-5914, https://www.webofscience.com/wos/woscc/full-record/WOS:000333524800046.
[116] Xie, Zhi Qiang, Bai, Jaeil, Zhou, Yun Shen, Gao, Yi, Park, Jongbok, Guillemet, Thomas, Jiang, Lan, Zeng, Xiao Cheng, Lu, Yong Feng. Control of crystallographic orientation in diamond synthesis through laser resonant vibrational excitation of precursor molecules. SCIENTIFIC REPORTS[J]. 2014, 4: https://www.webofscience.com/wos/woscc/full-record/WOS:000333797300008.
[117] Li, Yadong, Gao, Yi. Theoretical advances of the structures and catalytic activities of small-sized gold nanoclusters. CHINESE SCIENCE BULLETINnull. 2014, 59(3): 239-246, https://www.webofscience.com/wos/woscc/full-record/WOS:000330341100001.
[118] Li, Yadong, Gao, Yi. Interplay between Water and TiO2 Anatase (101) Surface with Subsurface Oxygen Vacancy. PHYSICAL REVIEW LETTERS[J]. 2014, 112(20): https://www.webofscience.com/wos/woscc/full-record/WOS:000339554800010.
[119] Zhao, Yu, Khetrapal, Navneet Singh, Li, Hui, Gao, Yi, Zeng, Xiao Cheng. Interaction between O-2 and neutral/charged Au-n (n=1-3) clusters: A comparative study between density-functional theory and coupled cluster calculations. CHEMICAL PHYSICS LETTERS[J]. 2014, 592: 127-131, http://dx.doi.org/10.1016/j.cplett.2013.12.029.
[120] Zhang, Meng, Zuo, Guanghong, Chen, Jixiu, Gao, Yi, Fang, Haiping. Aggregated Gas Molecules: Toxic to Protein?. SCIENTIFIC REPORTS[J]. 2013, 3: https://www.webofscience.com/wos/woscc/full-record/WOS:000317576800001.
[121] Cheh, Jigger, Gao, Yi, Wang, Chunlei, Zhao, Hong, Fang, Haiping. Ice or water: thermal properties of monolayer water adsorbed on a substrate. JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT[J]. 2013, https://www.webofscience.com/wos/woscc/full-record/WOS:000321012200010.
[122] Li, Lei, Gao, Yi, Li, Hui, Zhao, Yu, Pei, Yong, Chen, Zhongfang, Zeng, Xiao Cheng. CO Oxidation on TiO2 (110) Supported Subnanometer Gold Clusters: Size and Shape Effects. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY[J]. 2013, 135(51): 19336-19346, https://www.webofscience.com/wos/woscc/full-record/WOS:000329137300047.
[123] Gao, Yi. Ligand Effects of Thiolate-Protected Au-102 Nanoclusters. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2013, 117(17): 8983-8988, https://www.webofscience.com/wos/woscc/full-record/WOS:000318536600046.
[124] Pei, Yong, Pal, Rhitankar, Liu, Chunyan, Gao, Yi, Zhang, Zhuhua, Zeng, Xiao Cheng. Interlocked Catenane-Like Structure Predicted in Au-24(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[J]. 2012, 134(6): 3015-3024, https://www.webofscience.com/wos/woscc/full-record/WOS:000301161500039.
[125] Yang, Yixiong, White, Michael G, Liu, Ping. Theoretical Study of Methanol Synthesis from CO2 Hydrogenation on Metal-Doped Cu(111) Surfaces. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2012, 116(1): 248-256, https://www.webofscience.com/wos/woscc/full-record/WOS:000298978700031.
[126] Zhou, Xibin, Liu, Guande, Yamato, Kazuhiro, Shen, Yi, Cheng, Ruixian, Wei, Xiaoxi, Bai, Wanli, Gao, Yi, Li, Hui, Liu, Yi, Liu, Futao, Czajkowsky, Daniel M, Wang, Jingfang, Dabney, Michael J, Cai, Zhonghou, Hu, Jun, Bright, Frank V, He, Lan, Zeng, Xiao Cheng, Shao, Zhifeng, Gong, Bing. Self-assembling subnanometer pores with unusual mass-transport properties. NATURE COMMUNICATIONS[J]. 2012, 3: http://www.irgrid.ac.cn/handle/1471x/748286.
[127] Gao, Yi, Zeng, Xiao Cheng. Water-Promoted O-2 Dissociation on Small-Sized Anionic Gold Clusters. ACS CATALYSIS[J]. 2012, 2(12): 2614-2621, http://www.irgrid.ac.cn/handle/1471x/748343.
[128] Gao, Yi, Shao, Nan, Zhou, Rulong, Zhang, Guiling, Zeng, Xiao Cheng. CTi72+: Heptacoordinate Carbon Motif?. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2012, 3(16): 2264-2268, http://www.irgrid.ac.cn/handle/1471x/708903.
[129] 高嶷. 金纳米团簇结构演化规律及其对催化性能影响的理论研究. 中国化学会第28届学术年会第13分会场摘要集null. 2012, 1-, http://ir.sinap.ac.cn/handle/331007/12677.
[130] Yi Gao. Silicon-Containging Multidecker Organometallic Complexes and Nanowires: A Density Functional Theory Study. Journal of Physical Chemistry Letters. 2012, [131] Wu, Menghao, Gao, Yi, Zhang, Zhenyu, Zeng, Xiao Cheng. Edge-decorated graphene nanoribbons by scandium as hydrogen storage media. NANOSCALE[J]. 2012, 4(3): 915-920, https://www.webofscience.com/wos/woscc/full-record/WOS:000299292600033.
[132] Chen, Zhongzhu, Urban, Nathaniel D, Gao, Yi, Zhang, Wenrui, Deng, Jingen, Zhu, Jin, Zeng, Xiao Cheng, Gong, Bing. Covalent Reinforcement of Hydrogen-Bonded Discs into Stably Folded Helical Structures. ORGANIC LETTERS[J]. 2011, 13(15): 4008-4011, http://dx.doi.org/10.1021/ol201526g.
[133] Gao, Yi, Shao, Nan, Pei, Yong, Chen, Zhongfang, Zeng, Xiao Cheng. Catalytic Activities of Subnanometer Gold Clusters (Au-16-Au-18, Au-20, and Au-27-Au-35) for CO Oxidation. ACS NANO[J]. 2011, 5(10): 7818-7829, https://www.webofscience.com/wos/woscc/full-record/WOS:000296208700029.
[134] Yi Gao. Probing the Structure Evolution of Medium-Sized Gold Clusters: Aun- (n=27 to 35). Journal of the American Chemical Society. 2010, [135] Wu, Menghao, Wu, Xiaojun, Gao, Yi, Zeng, Xiao Cheng. Patterned Hydrogenation of Graphene: Magnetic Quantum Dot Array. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2010, 114(1): 139-142, https://www.webofscience.com/wos/woscc/full-record/WOS:000273268600021.
[136] Pei, Yong, Shao, Nan, Gao, Yi, Zeng, Xiao Cheng. Investigating Active Site of Gold Nanoparticle Au-55(PPh3)(12)Cl-6 in Selective Oxidation. ACS NANO[J]. 2010, 4(4): 2009-2020, https://www.webofscience.com/wos/woscc/full-record/WOS:000276956800033.
[137] Yi Gao. Icosahedral Crown Gold Nanocluster Au43Cu12 with High Catalytic Activities. Nano Letters. 2010, [138] Yi Gao. Search for Lowest-Energy Nonclassical Fullerene III: C22. The Journal of Physical Chemistry A. 2009, [139] Shao, Nan, Pei, Yong, Gao, Yi, Zeng, Xiao Cheng. Onset of Double Helical Structure in Small-Sized Homoleptic Gold Thiolate Clusters. JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2009, 113(4): 629-632, https://www.webofscience.com/wos/woscc/full-record/WOS:000262665300001.
[140] Gao, Yi, Huang, Wei, Woodford, Jeffrey, Wang, LaiSheng, Zeng, Xiao Cheng. Detecting Weak Interactions between Au- and Gas Molecules: A Photoelectron Spectroscopic and Ab Initio Study. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY[J]. 2009, 131(27): 9484-+, https://www.webofscience.com/wos/woscc/full-record/WOS:000268239400008.
[141] Yi Gao. Investigating Active Site of Gold Nanoparticle Au55(PPh3)12Cl6 in Selective Oxidation. ACS Nano. 2009, [142] Pei, Yong, Gao, Yi, Shao, Nan, Zeng, Xiao Cheng. Thiolate-Protected Au-20(SR)(16) Cluster: Prolate Au-8 Core with New Au-3(SR)(4) Staple Motif. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY[J]. 2009, 131(38): 13619-+, https://www.webofscience.com/wos/woscc/full-record/WOS:000270186600026.
[143] Zhang, Xiuyun, Wang, Jinlan, Gao, Yi, Zeng, Xiao Cheng. 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[J]. 2009, 3(3): 537-545, [144] Wu, Menghao, Wu, Xiaojun, Gao, Yi, Zeng, X C. Materials design of half-metallic graphene and graphene nanoribbons. APPLIED PHYSICS LETTERS[J]. 2009, 94(22): https://www.webofscience.com/wos/woscc/full-record/WOS:000266674300056.
[145] Pei, Yong, Gao, Yi, Zeng, Xiao Cheng. Structural prediction of thiolate-protected Au-38: A face-fused bi-icosahedral Au core. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY[J]. 2008, 130(25): 7830-+, https://www.webofscience.com/wos/woscc/full-record/WOS:000256962000028.
[146] Gao, Yi, Shao, Nan, Bulusu, Satya, Zeng, X C. Effective CO oxidation on endohedral gold-cage nanoclusters. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2008, 112(22): 8234-8238, https://www.webofscience.com/wos/woscc/full-record/WOS:000256265100025.
[147] Gao, Yi, Shao, Nan, Zeng, X C. Medium-sized double magic metal clusters: Al@Cu-54(-) and Al@Ag-54(-). JOURNAL OF CHEMICAL PHYSICS[J]. 2008, 129(8): https://www.webofscience.com/wos/woscc/full-record/WOS:000259008900029.
[148] Gao, Yi, Shao, Nan, Zeng, Xiao Cheng. Ab initio study of thiolate-protected Au-102 nanocluster. ACS NANO[J]. 2008, 2(7): 1497-1503, https://www.webofscience.com/wos/woscc/full-record/WOS:000257861900028.
[149] Gao, Yi, Zeng, X C. Ab initio study of hydrogen adsorption on benzenoid linkers in metal-organic framework materials. JOURNAL OF PHYSICS-CONDENSED MATTER[J]. 2007, 19(38): https://www.webofscience.com/wos/woscc/full-record/WOS:000249255400022.
[150] Gao, Yi, Bulusu, Satya, Zeng, Xiao Cheng. A global search of highly stable gold-covered bimetallic clusters M@Au-n (n=8-17): Endohedral gold clusters. CHEMPHYSCHEM[J]. 2006, 7(11): 2275-2278, https://www.webofscience.com/wos/woscc/full-record/WOS:000242319200003.
[151] Gao, Y, Zeng, XC. M-4@Si-28 (M=Al,Ga): Metal-encapsulated tetrahedral silicon fullerene. JOURNAL OF CHEMICAL PHYSICS[J]. 2005, 123(20): https://www.webofscience.com/wos/woscc/full-record/WOS:000233661000043.
[152] Gao, Y, Zeng, XC. AU(42): An alternative icosahedral golden fullerene cage. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY[J]. 2005, 127(11): 3698-3699, https://www.webofscience.com/wos/woscc/full-record/WOS:000227738700027.
[153] Yi Gao. Crystalline ice grown on the surface of the ferroelectric polymer poly-vinylidene fluoride and trifluoroethylene. 2005, [154] Yi Gao. Gold-caged metal clusters with large HOMO-LUMO gap and high electron affinity. Journal of the American Chemical Society. 2005, [155] Gao, Y, Liu, CG, Jiang, YS. Electronic structure of thiophene oligomer dications: An alternative interpretation from the spin-unrestricted DFT study. JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2002, 106(21): 5380-5384, [156] Gao, Y, Liu, CG, Jiang, YS. The valence bond study for benzenoid hydrocarbons of medium to infinite sizes. JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2002, 106(11): 2592-2597, https://www.webofscience.com/wos/woscc/full-record/WOS:000174551200026.
[157] Xu, Wen Wu, Zeng, Xiao Cheng, Gao, Yi. Au13(8e): A Secondary Block for Describing a Special Group of Liganded Gold Clusters Containing Icosahedral Au13 Motifs. http://arxiv.org/abs/1701.05960.

科研活动

   
参与会议
(1) Controllable Design of Gold Nanocatalysts,全国青年化学物理学家论坛,2012-07,高嶷
(2) Explore the Catalytic Activities of Medium-Sized Gold Clusters,2012-06,高嶷
(3) Theoretical Study of Au Nanoclusters’ Structural Evolution and Their Catalytic Activities,2012-04,高嶷
(4) CO Oxidation on Gold Nanoclusters Size-effect or Not,2011-03,Yi Gao, Nan Shao, Xiao Cheng Zeng
(5) Theoretical Exploration of Diamond Surface Controlling Mechanism and Some Precursors Suggestion,2010-03,高嶷