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"AI+HPC"-based Time Prediction for the First Principle Calculations and Its Applications in Biomed Community
"AI+HPC"-based Time Prediction for the First Principle Calculations and Its Applications in Biomed Community
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"AI+HPC"-based Time Prediction for the First Principle Calculations and Its Applications in Biomed Community

Li, Zhi-Ying ; Ma, Shuo ; Zhou, Chao ; Ma, Ying-Jin ; Liu, Qian ; Jin, Zhong

Ji suan ji ke xue, 2022-10, Vol.49 (10), p.36-43

Chongqing: Guojia Kexue Jishu Bu

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2
Theoretial Study on Structure and Properties of Polycyclic Derivatives of 1,2,4,5-Tetrazine Based High Energy Density Materials
Theoretial Study on Structure and Properties of Polycyclic Derivatives of 1,2,4,5-Tetrazine Based High Energy Density Materials
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Theoretial Study on Structure and Properties of Polycyclic Derivatives of 1,2,4,5-Tetrazine Based High Energy Density Materials

Zhang, Chi ; Chen, Mo ; Chen, Xiang ; Zhang, Cong ; Song, Ji-rong ; Ma, Hai-xia

Hanneng Cailiao = Chinese Journal of Energetic Materials, 2017-04 (4), p.273

Mianyang: Chinese Academy of Engineering Physics

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3
Structural,Mechanical and Electronic Properties of Dihydroxylammonium 5,5’-Bistetrazole-1,1’-diolate(TKX-50) under High Pressures: A First-principles Study
Structural,Mechanical and Electronic Properties of Dihydroxylammonium 5,5’-Bistetrazole-1,1’-diolate(TKX-50) under High Pressures: A First-principles Study
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Structural,Mechanical and Electronic Properties of Dihydroxylammonium 5,5’-Bistetrazole-1,1’-diolate(TKX-50) under High Pressures: A First-principles Study

Zong, He-hou ; Zhang, Wei-bin ; Li, Hua-rong ; Zhang, Lei

Hanneng Cailiao = Chinese Journal of Energetic Materials, 2018-01 (1), p.46

Mianyang: Chinese Academy of Engineering Physics

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4
Mechanism of Radiation-induced Colour Change in 1,3,5-Triamino-2,4,6-trinitrobenzene under γ-Rays
Mechanism of Radiation-induced Colour Change in 1,3,5-Triamino-2,4,6-trinitrobenzene under γ-Rays
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Mechanism of Radiation-induced Colour Change in 1,3,5-Triamino-2,4,6-trinitrobenzene under γ-Rays

Ao, Yin-yong ; Chen, Jie ; Song, Hong-tao ; Shi, Jian-min ; Liu, Yu ; Chen, Hong-bing ; Li, Jiu-qiang ; Peng, Jing

Hanneng Cailiao = Chinese Journal of Energetic Materials, 2017-07 (7), p.540

Mianyang: Chinese Academy of Engineering Physics

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5
Reaction Mechanism of Chlorine Trifluoride Oxide and Water with Density Functional Theory
Reaction Mechanism of Chlorine Trifluoride Oxide and Water with Density Functional Theory
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Reaction Mechanism of Chlorine Trifluoride Oxide and Water with Density Functional Theory

YAN, Hua ; LUO, Yong-feng ; GAO, Hong-quan ; YAN, Peng ; LUO, Kun-sheng

Hanneng Cailiao (Chinese Journal of Energetic Materials), 2015-04, Vol.23 (4), p.346-350

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6
红景天苷分子结构与光谱的密度泛函理论分析
红景天苷分子结构与光谱的密度泛函理论分析
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红景天苷分子结构与光谱的密度泛函理论分析

谢玉玉 ; 侯雪玲 ; 陈志慧 ; 阿吉艾克拜尔·艾萨

光谱学与光谱分析, 2022-06, Vol.42 (6), p.1786-1791 [Periódico revisado por pares]

中国科学院新疆理化技术研究所干旱区植物资源与化学重点实验室,新疆 乌鲁木齐 830011

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7
Theoretical Studies on Actinides(U and Cm) Endohedral Borospherenes
Theoretical Studies on Actinides(U and Cm) Endohedral Borospherenes
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Theoretical Studies on Actinides(U and Cm) Endohedral Borospherenes

ZHANG Nai-xin ; WANG Cong-zhi ; ZHAO Yu-bao ; SHI Wei-qun

Hé huàxué yŭ fàngshè huàxué, 2022-10, Vol.44 (5), p.549-557

Editorial Office of Journal of Nuclear and Radiochemistry

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8
基于密度泛函理论的氯氰菊酯振动光谱研究
基于密度泛函理论的氯氰菊酯振动光谱研究
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基于密度泛函理论的氯氰菊酯振动光谱研究

梁小蕊 ; 丛静娴 ; 李荫 ; 刘洁 ; 金靓婕 ; 孙晓伟 ; 李晓栋

光谱学与光谱分析, 2023-05, Vol.43 (5), p.1381-1386 [Periódico revisado por pares]

海军航空大学航空基础学院,山东烟台 264001%烟台大学经济管理学院,山东烟台 264005%中国科学院烟台海岸带研究所,山东烟台 264003

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9
Optimization of Phenanthrene Structure and Vibrational Spectra Studies Based on Density Functional Theory
Optimization of Phenanthrene Structure and Vibrational Spectra Studies Based on Density Functional Theory
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Optimization of Phenanthrene Structure and Vibrational Spectra Studies Based on Density Functional Theory

ZOU Qiao, 邹乔 ; JIANG Long, 姜龙 ; DU Xian-yuan, 杜显元 ; LI Xing-chun, 李兴春 ; LI Yu, 李鱼

Faguang xuebao, 2012-12, Vol.33 (12), p.1389-1397 [Periódico revisado por pares]

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10
Recent Theoretical Advances in Bond Covalency of Transplutonium Compounds
Recent Theoretical Advances in Bond Covalency of Transplutonium Compounds
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Recent Theoretical Advances in Bond Covalency of Transplutonium Compounds

LIU Yang ; WANG Cong-zhi ; WU Wang-suo ; SHI Wei-qun

Hé huàxué yŭ fàngshè huàxué, 2023-10, Vol.45 (5), p.397-407

Editorial Office of Journal of Nuclear and Radiochemistry

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