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Single atom tungsten doped ultrathin alpha-Ni(OH)(2) for enhanced electrocatalytic water oxidation 期刊论文
NATURE COMMUNICATIONS, 2019, 卷号: 10, 页码: 10
Authors:  Yan, Junqing;  Kong, Lingqiao;  Ji, Yujin;  White, Jai;  Li, Youyong;  Zhang, Jing;  An, Pengfei;  Liu, Shengzhong;  Lee, Shuit-Tong;  Ma, Tianyi
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Dynamic Excited-State Intramolecular Proton Transfer Mechanisms of Two Novel 3-Hydroxyflavone-Based Chromophores in Two Different Surroundings 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2019, 卷号: 123, 期号: 18, 页码: 3937-3948
Authors:  Hao, Jiaojiao;  Yang, Yang
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Size-Dependent Formation of an Ion Pair in HSO4-(H2O)(n): A Molecular Model for Probing the Microsolvation of Acid Dissociation 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2019, 卷号: 10, 期号: 9, 页码: 2162-2169
Authors:  Li, Huiyan;  Kong, Xiangtao;  Jiang, Ling;  Liu, Zhi-Feng
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Influence of Cobalt Crystal Structures on Activation of Nitrogen Molecule: A First-Principles Study 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2019, 卷号: 123, 期号: 17, 页码: 10956-10966
Authors:  Zhang, Bing-Yan;  Chen, Pei-Pei;  Liu, Jin-Xun;  Su, Hai-Yan;  Li, Wei-Xue
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Theoretical elaboration about the excited state dynamical behaviors for a novel fluorescent sensor 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2019, 卷号: 32, 期号: 5, 页码: 7
Authors:  Zhang, Tianjie;  Zhang, Qiaoli;  Lu, Xuemei;  Jia, Min;  Song, Xiaoyan;  Yang, Dapeng
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charge redistribution  ESIPT  intramolecular hydrogen bond  potential energy curves  
Theoretical study of the formation mechanism of sulfur-containing gases in the CO2 gasification of lignite 期刊论文
FUEL, 2019, 卷号: 242, 页码: 398-407
Authors:  Chen, Shi-Yun;  Ding, Jun-Xia;  Li, Guang-Yue;  Wang, Jie-Ping;  Tian, Yan;  Liang, Ying-Hua
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Gasification  Lignite  Mechanism  Sulfur  ReaxFF  
Towards unifying the concepts of catalysis in confined space 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 161, 页码: 58-63
Authors:  Guo, Chenxi;  Xiao, Jianping
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Operando dual beam FTIR spectroscopy unravels the promotional effect of Zn on HZSM-5 in iso-butane aromatization 期刊论文
CATALYSIS SCIENCE & TECHNOLOGY, 2019, 卷号: 9, 期号: 7, 页码: 1609-1620
Authors:  Liu, Jiaxu;  He, Ning;  Zhou, Wei;  Shu, Miao;  Lin, Long;  Wang, Jilei;  Si, Rui;  Xiong, Guang;  Xin, Qin;  Guo, Hongchen
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A theoretical investigation on the structures of (NH3)center dot(H2SO4)center dot(H2O)(0-14) clusters 期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2019, 卷号: 119, 期号: 7, 页码: 21
Authors:  Xu, Zhen-Zhen;  Fan, Hong-Jun
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binding enthalpy  conformational search  hydrogen bond  proton transfer  ternary cluster  
Interplay Between Site Activity and Density of BCC Iron for Ammonia Synthesis Based on First-Principles Theory 期刊论文
CHEMCATCHEM, 2019, 卷号: 11, 期号: 7, 页码: 1928-1934
Authors:  Zhang, Bing-Yan;  Su, Hai-Yan;  Liu, Jin-Xun;  Li, Wei-Xue
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Heterogeneous Catalysis  Density Functional Calculations  Iron  Kinetics  Ammonia synthesis