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Combination Rules and Accurate van der Waals Force Field for Gas Uptakes in Porous Materials 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2019, 卷号: 123, 期号: 36, 页码: 7847-7854
Authors:  Yang, Li;  Sun, Lei;  Deng, Wei-Qiao
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Enhancing single-molecule magnet behaviour through decorating terminal ligands in Dy-2 compounds 期刊论文
DALTON TRANSACTIONS, 2019, 卷号: 48, 期号: 33, 页码: 12622-12631
Authors:  Ma, Xiufang;  Chen, Bingbing;  Zhang, Yi-Quan;  Yang, Jinhui;  Shi, Quan;  Ma, Yulong;  Liu, Xiangyu
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Carbon Monoxide Activation on Cobalt Carbide for Fischer-Tropsch Synthesis from First-Principles Theory 期刊论文
ACS CATALYSIS, 2019, 卷号: 9, 期号: 9, 页码: 8093-8103
Authors:  Chen, Pei-Pei;  Liu, Jin-Xun;  Li, Wei-Xue
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CO dissociation  cobalt carbide  phase diagram  DFT calculation  active phase  Fischer-Tropsch synthesis  
Probing solvation and reactivity in ionized polycyclic aromatic hydrocarbon-water clusters with photoionization mass spectrometry and electronic structure calculations 期刊论文
FARADAY DISCUSSIONS, 2019, 卷号: 217, 页码: 414-433
Authors:  Xu, Bo;  Stein, Tamar;  Ablikim, Utuq;  Jiang, Ling;  Hendrix, Josie;  Head-Gordon, Martin;  Ahmed, Musahid
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Origin of enhanced stability in thiocyanate substituted -FAPbI(3) analogues 期刊论文
SCIENCE CHINA-CHEMISTRY, 2019, 卷号: 62, 期号: 7, 页码: 866-874
Authors:  Xu, Zhuo;  Chen, Ming;  Liu, Shengzhong (Frank)
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thiocyanate  stability  formamidinium perovskites  density-functional theory  
Persistent zinc-ion storage in mass-produced V2O5 architecture 期刊论文
NANO ENERGY, 2019, 卷号: 60, 页码: 171-178
Authors:  Chen, Dong;  Rui, Xianhong;  Zhang, Qi;  Geng, Hongbo;  Gan, Liyong;  Zhang, Wei;  Li, Chengchao;  Huang, Shaoming;  Yu, Yan
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Mass production  Zinc-ion battery  V2O5 cathode  Porous structure  High performance  
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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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  
Does the wavelength dependent photoisomerization process of the p-coumaric acid come out from the electronic state dependent pathways? 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2019, 卷号: 211, 页码: 203-211
Authors:  Zhao, Li;  Liu, Jianyong;  Zhou, Panwang
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Fluorescent protein  Wavelength dependent  Nonadiabatic process  Photoisomerization  
Bayesian optimization for the inverse scattering problem in quantum reaction dynamics 期刊论文
New Journal of Physics, 2019, 卷号: 21, 期号: 2
Authors:  Vargas-Hernández,R A;  Guan,Y;  Zhang,D H;  Krems,R V
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bayesian optimization  gaussian processes  inverse scattering problem