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Ionization spectroscopies and theoretical calculations of cis and trans 3-fluoro-N-methylaniline-Ar-n(n=1,2) van der Waals clusters: Structures and binding energies 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2017, 卷号: 183, 页码: 177-186
Authors:  Zhang, Lijuan;  Li, Dazhi;  Cheng, Min;  Du, Yikui;  Zhu, Qihe
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3-fluoro-n-methylaniline  Ar Cluster  Rempi  Mati  Binding Energy  Dft-d  
A DFT Exploration of Efficient Catalysts Based on Metal-Salen Monomers for the Cycloaddition Reaction of CO2 to Propylene Oxide 期刊论文
CHEMISTRYSELECT, 2017, 卷号: 2, 页码: 4533-4537
Authors:  Wu, Tao;  Wang, Tingting;  Sun, Lei;  Deng, Kaiming;  Deng, Weiqiao;  Lu, Ruifeng
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Apparent Barrier  Binding Energy  Co2 Conversion  Dft  Metal-salen Monomer  
Synthesis and Electrochemical Properties of Two-Dimensional Hafnium Carbide 期刊论文
ACS NANO, 2017, 卷号: 11, 期号: 4, 页码: 3841-3850
Authors:  Zhou, Jie;  Zha, Xianhu;  Zhou, Xiaobing;  Chen, Fanyan;  Gao, Guoliang;  Wang, Shuwei;  Shen, Cai;  Chen, Tao;  Zhi, Chunyi;  Eklund, Per;  Du, Shiyu;  Xue, Jianming;  Shi, Weiqun;  Chai, Zhifang;  Huang, Qing
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Mxenes  Selective Etching  2d Materials  Dft Calculations  Electrochemical Properties  
Evaluate the ability of PVP to inhibit crystallization of amorphous solid dispersions by density functional theory and experimental verify 期刊论文
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES, 2017, 卷号: 96, 页码: 45-52
Authors:  Wang, Bing;  Wang, Dandan;  Zhao, Shan;  Huang, Xiaobin;  Zhang, Jianbin;  Lv, Yan;  Liu, Xiaocen;  Lv, Guojun;  Ma, Xiaojun
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Hydrogen Bonding Interactions  Crystallization  Amorphous Solid Dispersions  Miscibility  Dft  
Topotactic Transformation of Metal-Organic Frameworks to Graphene-Encapsulated Transition-Metal Nitrides as Efficient Fenton-like Catalysts 期刊论文
ACS NANO, 2016, 卷号: 10, 期号: 12, 页码: 11532-11540
Authors:  Li, Xuning;  Ao, Zhimin;  Liu, Jiayi;  Sun, Hongqi;  Rykov, Alexandre I.;  Wang, Junhu
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Graphene Encapsulated  Mn4n  Sulfate Radicals  Activation Mechanism  Dft Calculation  
A Combined Experimental and Theoretical Study on the Extraction of Uranium by Amino-Derived Metal Organic Frameworks through Post-Synthetic Strategy 期刊论文
ACS APPLIED MATERIALS & INTERFACES, 2016, 卷号: 8, 期号: 45, 页码: 31032-31041
Authors:  Li, Linnan;  Ma, Wen;  Shen, Sensen;  Huang, Hexiang;  Bai, Yu;  Liu, Huwei
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Metal-organic Frameworks  Uranium Extraction  Postsynthetic Strategy  Radioactive Water Treatment  Molecular Dynamics Simulation  Dft Calculation  
Structural stability and Lewis acidity of tetravalent Ti, Sn, or Zr-linked interlayer-expanded zeolite COE-4: A DFT study 期刊论文
MICROPOROUS AND MESOPOROUS MATERIALS, 2015, 卷号: 218, 页码: 160-166
Authors:  Li, Haichao;  Wang, Juan;  Zhou, Danhong;  Tian, Dongxu;  Shi, Chuan;  Mueller, Ulrich;  Feyen, Mathias;  Gies, Hermann;  Xiao, Feng-Shou;  De Vos, Dirk;  Yokoi, Toshiyuki;  Bao, Xinhe;  Zhang, Weiping
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Lewis Acidity  Dft Calculations  Lamellar Zeolite  Interlayer-expanded Zeolite  Coe-4  
Excited-State Intramolecular Proton Transfer Reaction of 3-Hydroxyflavone 期刊论文
JOURNAL OF CLUSTER SCIENCE, 2015, 卷号: 26, 期号: 6, 页码: 1983-1992
Authors:  Jiang, Yanxue;  Peng, Yajing
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Td-dft  Infrared Spectra  Frontier Molecular Orbitals  Excited-state Intramolecular Proton Transfer  Potential Energy Curves  
Sonogashira cross-coupling on the Au(111) and Au(100) facets of gold nanorod catalysts: Experimental and computational investigation 期刊论文
JOURNAL OF CATALYSIS, 2015, 卷号: 330, 页码: 354-361
Authors:  Lin, Jizhi;  Abroshan, Hadi;  Liu, Chao;  Zhu, Manzhou;  Li, Gao;  Haruta, Masatake
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Au Nanorods  Dft Calculation  Sonogashira Cross-coupling  Au(111)  Au(100)  
Roles of silicon-layer in Ti3SiC2 materials response to helium irradiation: New insights from first-principles calculation 期刊论文
ACTA MATERIALIA, 2015, 卷号: 97, 页码: 50-57
Authors:  Zhang, H. F.;  Yao, B. D.;  Shi, L. Q.;  O'Connor, D. J.;  Huang, J.;  Zhang, J. Y.;  Ding, W.;  Wang, Y. X.
Favorite  |  View/Download:63/0  |  Submit date:2015/11/17
Dft  Irradiation Effect  Uniaxial Tension  Fracture  Ceramics