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Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.

Publisher: American Scientific Publishers

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Volume 8, Number 12, December 2011

A Special Issue

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Reviews

Recent Computational Explorations for Nanostructured Hydrogen Storage Materials
pp. 2398-2405(8)
Authors: Li, Ming; Tang, Qing; Zhou, Zhen

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Theoretical Insights into the Structures of Graphene Oxide and Its Chemical Conversions Between Graphene
pp. 2406-2422(17)
Authors: Gao, Xingfa; Jiang, De-en; Zhao, Yuliang; Nagase, Shigeru; Zhang, Shengbai; Chen, Zhongfang

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Research Articles

Structures and Absorption Optical Spectra of Silicon Cluster Si9 via First-Principles Calculations
pp. 2423-2428(6)
Authors: Li, Zhe; Chen, Xiang-Rong; Lan, Jun-Qing; Bai, Yu-Lin

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The Interaction Between an Oxygen Atom and C70(D 5h ): A Density Functional Theory Study
pp. 2429-2433(5)
Authors: Hao, Ce; Guo, Lijuan; Jin, Peng; Li, Shenmin; Mi, Weihong; Qiu, Jieshan

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The Mechanism of O2 Adsorption and O2 Dissociation on W(111) Surface: A Density Functional Theory Study
pp. 2434-2438(5)
Authors: Weng, Meng Hsiung; Hsieh, Jin-Yuan; Ju, Shin Pon; Chang, Jee Gong; Chen, Hsin Tsung; Chen, Hui Lung; Lin, Jenn-Sen; Yang, Hsi-Wen; Lee, Wen-Jay

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Development of Coarse-Grained Configurational-Bias Monte Carlo Simulation of MMA-Oligomers Adsorbed on Grooved Substrate with Different Aspect Ratios
pp. 2439-2447(9)
Authors: Chang, Chun-Yi; Yang, Hsi-Wen; Lin, Jenn-Sen; Ju, Shin-Pon; Hsieh, Jin-Yuan

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Structural and Magnetic Instability of Bilayer and Trilayer Zigzag Graphene Nanoribbons
pp. 2448-2453(6)
Authors: Zhang, Yanna; Lu, Xiao-Li; Jiang, Yongjin; Teng, Botao; Lu, Jun-Qiang

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An Unbiased Structural Optimization of Zinc Sulfide Clusters (ZnS) n (n = 2–18)
pp. 2454-2461(8)
Authors: Chen, Hongxia; Shi, Daning; Wang, Baolin; Qi, Jingshan

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Size and Structure Dependent Elastic and Dynamic Properties of Multi-Shell Nickel Nanowires
pp. 2462-2468(7)
Authors: Zhu, Jianwei; Shi, Daning; Wang, Baolin

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Theoretical Study on the Possibility of SiC Nanotube as Gas Sensors for HCHO Detection
pp. 2469-2473(5)
Authors: Wu, Peng; Duan, Wei-Dong; Zhao, Jing-Xiang; Cai, Qing-Hai; Wang, Xiao-Guang; Wang, Xuan-Zhang

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Theoretical Study on the Encapsulation of Nitrogen Trifluoride (NF3) Inside CNT
pp. 2474-2476(3)
Authors: Shen, Yun-Long; Zhao, Jing-Xiang; Xiao, Bo; Ding, Yi-Hong

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Size and Shape Dependent Surface Free Energy of Metallic Nanoparticles
pp. 2477-2481(5)
Authors: Xiong, Shiyun; Qi, Weihong; Huang, Baiyun; Wang, Mingpu; Cheng, Yajuan; Li, Yejun

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The Heavier, the Better—Increased First Hyperpolarizabilities in M@Calix[4]pyrrole (M = Na and K)
pp. 2482-2487(6)
Authors: Chen, Wei; Yu, Guangtao; Jin, Peng; Li, Zhi-Ru; Huang, Xu-Ri

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Competition Between Core–Shell and Hollow Cage Structures in the Ga n As n (n = 10–15) Clusters
pp. 2488-2491(4)
Authors: Lu, Bin; Guo, Zhao; Wang, Lu; Zhao, Jijun

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Adsorption of Aromatic Heterocyclic Compounds on Pristine and Defect Graphene: A First-Principles Study
pp. 2492-2497(6)
Authors: Yu, Limei; Gao, Haili; Zhao, Jijun; Qiu, Jieshan; Yu, Chang

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Structural and Vibrational Properties of Neutral Au16
pp. 2498-2503(6)
Authors: Fa, Wei; Dong, Jinming

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