Hydrogenation: A Simple Approach To Realize Semiconductor−Half-Metal−Metal Transition in Boron Nitride Nanoribbons von Chen, Wei, Li, Yafei, Yu, Guangtao, Li, Chen-Zhong, Zhang, Shengbai B, Zhou, Zhen, Chen, Zhongfang

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Characteristics of Raman spectra for graphene oxide from ab initio simulations von Wang, Lu, Zhao, Jijun, Sun, Yi-Yang, Zhang, Shengbai B.

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Ti‐Substituted Boranes as Hydrogen Storage Materials: A Computational Quest for the Ideal Combination of Stable Electronic Structure and Optimal Hydrogen Uptake von Zhang, Cheng‐Gen, Zhang, Renwu, Wang, Zhi‐Xiang, Zhou, Zhen, Zhang, Shengbai B., Chen, Zhongfang

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Nanoscale Jigsaw-Puzzle Approach to Large π-Conjugated Systems von Gao, Xingfa, Zhang, Shengbai B, Zhao, Yuliang, Nagase, Shigeru

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Graphene Oxide as an Ideal Substrate for Hydrogen Storage von Wang, Lu, Lee, Kyuho, Sun, Yi-Yang, Lucking, Michael, Chen, Zhongfang, Zhao, Ji Jun, Zhang, Shengbai B

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B80 and B101-103 clusters: remarkable stability of the core-shell structures established by validated density functionals von Li, Fengyu, Jin, Peng, Jiang, De-en, Wang, Lu, Zhang, Shengbai B, Zhao, Jijun, Chen, Zhongfang

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Open-Shell Singlet Character of Stable Derivatives of Nonacene, Hexacene and Teranthene von Gao, Xingfa, Hodgson, Jennifer L, Jiang, De-en, Zhang, Shengbai B, Nagase, Shigeru, Miller, Glen P, Chen, Zhongfang

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Topological Insulator Thin Films of Bi2Te3 with Controlled Electronic Structure von Wang, Guang, Zhu, Xie-Gang, Sun, Yi-Yang, Li, Yao-Yi, Zhang, Tong, Wen, Jing, Chen, Xi, He, Ke, Wang, Li-Li, Ma, Xu-Cun, Jia, Jin-Feng, Zhang, Shengbai B., Xue, Qi-Kun

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Tight-binding description of graphyne and its two-dimensional derivatives von Zheng, Jia-Jia, Zhao, Xiang, Zhang, Shengbai B, Gao, Xingfa

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Titanium-decorated graphene oxide for carbon monoxide capture and separation von LU WANG, JIJUN ZHAO, LILI WANG, TIANYIN YAN, SUN, Yi-Yang, ZHANG, Shengbai B

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Achieving Ferromagnetism in Single-Crystalline ZnS Wurtzite Nanowires via Chromium Doping von Li, Yafei, Zhou, Zhen, Jin, Peng, Chen, Yongsheng, Zhang, Shengbai B, Chen, Zhongfang

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Regioselectivity control of graphene functionalization by ripples von XINGFA GAO, YING WANG, XIN LIU, CHAN, T.-L, IRLE, Stephan, YULIANG ZHAO, ZHANG, Shengbai B

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Π-Bond maximization of graphene in hydrogen addition reactions von Gao, Xingfa, Zhao, Yuliang, Liu, Bo, Xiang, Hongjun, Zhang, Shengbai B

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Boron-Based Organometallic Nanostructures:  Hydrogen Storage Properties and Structure Stability von Zhao, Yufeng, Lusk, Mark T, Dillon, Anne C, Heben, Michael J, Zhang, Shengbai B

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Interactions between Al12X (X = Al, C, N and P) nanoparticles and DNA nucleobases/base pairs: implications for nanotoxicity von Jin, Peng, Chen, Yongsheng, Zhang, Shengbai B., Chen, Zhongfang

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Nontrivial Tuning of the Hydrogen-Binding Energy to Fullerenes with Endohedral Metal Dopants von Zhao, Yufeng, Heben, Michael J, Dillon, Anne C, Simpson, Lin J, Blackburn, Jeff L, Dorn, Harry C, Zhang, Shengbai B

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B 80 and B 101-103 clusters: Remarkable stability of the core-shell structures established by validated density functionals von Li, Fengyu, Jin, Peng, Jiang, De-en, Wang, Lu, Zhang, Shengbai B., Zhao, Jijun, Chen, Zhongfang

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Opening a large band gap for graphene by covalent addition von Gao, Xingfa, Wei, Zhongqing, Meunier, Vincent, Sun, Yiyang, Zhang, Shengbai B.

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Titanium-decorated graphene oxide for carbon monoxide capture and separationElectronic supplementary information (ESI) available. See DOI: 10.1039/c1cp21778j von Wang, Lu, Zhao, Jijun, Wang, Lili, Yan, Tianyin, Sun, Yi-Yang, Zhang, Shengbai B

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Bond maximization of graphene in hydrogen addition reactionsElectronic supplementary information (ESI) available: Computational details, Figures, energy and Cartesian coordinates o... von Gao, Xingfa, Zhao, Yuliang, Liu, Bo, Xiang, Hongjun, Zhang, Shengbai B

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