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CN 11-5639/O4
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Other articles related with "31.15.E":
28803 Xiaowei Jiang, Wan-Jian Yin
  Designing solar-cell absorber materials through computational high-throughput screening
    Chin. Phys. B   2020 Vol.29 (2): 28803-028803 [Abstract] (115) [HTML 1 KB] [PDF 4510 KB] (150)
13102 Jie Chen, Weiyu Xie, Kaihang Li, Shengbai Zhang, Yi-Yang Sun
  Benchmarking PBE+D3 and SCAN+rVV10 methods using potential energy surfaces generated with MP2+ ΔCCSD(T) calculation
    Chin. Phys. B   2020 Vol.29 (1): 13102-013102 [Abstract] (83) [HTML 1 KB] [PDF 714 KB] (41)
16601 Hua-Liang Cao, Xin-Lu Cheng, Hong Zhang
  Beryllium carbide as diffusion barrier against Cu: First-principles study
    Chin. Phys. B   2020 Vol.29 (1): 16601-016601 [Abstract] (42) [HTML 1 KB] [PDF 4920 KB] (33)
16801 Yunlei Wang, Yuhong Chen, Yunhui Wang
  Sodium decorated net-Y nanosheet for hydrogen storage and adsorption mechanism: A first-principles study
    Chin. Phys. B   2020 Vol.29 (1): 16801-016801 [Abstract] (34) [HTML 1 KB] [PDF 1906 KB] (16)
103105 Yu-Sheng Wang, Min Jia, Qiao-Li Zhang, Xiao-Yan Song, Da-Peng Yang
  Ab initio investigation of excited state dual hydrogen bonding interactions and proton transfer mechanism for novel oxazoline compound
    Chin. Phys. B   2019 Vol.28 (10): 103105-103105 [Abstract] (43) [HTML 1 KB] [PDF 1632 KB] (32)
93102 Yuzhi Song, Songsong Liu, Jiajun Lu, Hui Zhang, Changzhe Zhang, Jun Du
  The substituent effect on the excited state intramolecular proton transfer of 3-hydroxychromone
    Chin. Phys. B   2019 Vol.28 (9): 93102-093102 [Abstract] (70) [HTML 1 KB] [PDF 3543 KB] (49)
78106 Hong-Ping Yang, Wen-Juan Yuan, Jun Luo, Jing Zhu
  Modulation of magnetic and electrical properties of bilayer graphene quantum dots using rotational stacking faults
    Chin. Phys. B   2019 Vol.28 (7): 78106-078106 [Abstract] (60) [HTML 1 KB] [PDF 4181 KB] (123)
66101 Saad Tariq, A A Mubarak, Saher Saad, M Imran Jamil, S M Sohail Gilani
  Quantum density functional theory studies of structural, elastic, and opto-electronic properties of ZMoO3 (Z=Ba and Sr) under pressure
    Chin. Phys. B   2019 Vol.28 (6): 66101-066101 [Abstract] (89) [HTML 1 KB] [PDF 12389 KB] (86)
66801 Jing Qi, Yi-Xuan Gao, Li Huang, Xiao Lin, Jia-Jia Dong, Shi-Xuan Du, Hong-Jun Gao
  Real-space observation on standing configurations of phenylacetylene on Cu (111) by scanning probe microscopy
    Chin. Phys. B   2019 Vol.28 (6): 66801-066801 [Abstract] (77) [HTML 1 KB] [PDF 3441 KB] (66)
18201 Huifang Zhao, Chaofan Sun, Xiaochun Liu, Hang Yin, Ying Shi
  Exploring the effect of aggregation-induced emission on the excited state intramolecular proton transfer for a bis-imine derivative by quantum mechanics and our own n-layered integrated molecular orbital and molecular mechanics calculations
    Chin. Phys. B   2019 Vol.28 (1): 18201-018201 [Abstract] (120) [HTML 1 KB] [PDF 1598 KB] (83)
128103 Kesong Yang
  High-throughput design of functional materials using materials genome approach
    Chin. Phys. B   2018 Vol.27 (12): 128103-128103 [Abstract] (157) [HTML 1 KB] [PDF 6240 KB] (379)
118105 Yu Tang, Decong Li, Zhong Chen, Shuping Deng, Luqi Sun, Wenting Liu, Lanxian Shen, Shukang Deng
  Excellent thermal stability and thermoelectric properties of Pnma-phase SnSe in middle temperature aerobic environment
    Chin. Phys. B   2018 Vol.27 (11): 118105-118105 [Abstract] (152) [HTML 1 KB] [PDF 2279 KB] (80)
93102 Nagat Elkahwagy, Atif Ismail, S M A Maize, K R Mahmoud
  Diffusion Monte Carlo calculations on LaB molecule
    Chin. Phys. B   2018 Vol.27 (9): 93102-093102 [Abstract] (85) [HTML 1 KB] [PDF 393 KB] (71)
97102 Baokun Lu, Chong-Yu Wang, Zhihui Du
  Site preferences of alloying transition metal elements in Ni-based superalloy: A first-principles study
    Chin. Phys. B   2018 Vol.27 (9): 97102-097102 [Abstract] (160) [HTML 1 KB] [PDF 936 KB] (99)
98201 Hui Li, Lina Ma, Hang Yin, Ying Shi
  Effect of intramolecular and intermolecular hydrogen bonding on the ESIPT process in DEAHB molecule
    Chin. Phys. B   2018 Vol.27 (9): 98201-098201 [Abstract] (113) [HTML 1 KB] [PDF 1331 KB] (71)
98801 De-Yuan Li, Guo-Sheng Shi, Feng Hong, Hai-Ping Fang
  Potentials of classical force fields for interactions between Na+ and carbon nanotubes
    Chin. Phys. B   2018 Vol.27 (9): 98801-098801 [Abstract] (247) [HTML 1 KB] [PDF 2293 KB] (128)
77104 Baokun Lu, Chongyu Wang
  The effects of combining alloying elements on the elastic properties of γ-Ni in Ni-based superalloy: High-throughput first-principles calculations
    Chin. Phys. B   2018 Vol.27 (7): 77104-077104 [Abstract] (131) [HTML 1 KB] [PDF 1597 KB] (106)
63102 Francisco E Jorge, José R da Costa Venâncio
  Structure, stability, catalytic activity, and polarizabilities of small iridium clusters
    Chin. Phys. B   2018 Vol.27 (6): 63102-063102 [Abstract] (118) [HTML 0 KB] [PDF 486 KB] (503)
53101 Ghasemi Hasan, Mokhtari Ali
  Using the HgxMg(1-x) Te ternary compound as a room temperature photodetector: The electronic structure, charge transport, and response function of the energetic electromagnetic radiation
    Chin. Phys. B   2018 Vol.27 (5): 53101-053101 [Abstract] (101) [HTML 1 KB] [PDF 699 KB] (131)
58201 Hang Yin, Ying Shi
  Theoretical investigation on the excited state intramolecular proton transfer in Me2N substituted flavonoid by the time-dependent density functional theory method
    Chin. Phys. B   2018 Vol.27 (5): 58201-058201 [Abstract] (108) [HTML 1 KB] [PDF 898 KB] (144)
43103 Ping Guo, Yi-Long Qiu, Long-Long Li, Qiang Luo, Jian-Fei Zhao, Yi-Kun Pan
  Density functional theory study of structural stability for gas hydrate
    Chin. Phys. B   2018 Vol.27 (4): 43103-043103 [Abstract] (243) [HTML 1 KB] [PDF 1177 KB] (253)
33101 Nisar Ahmed, S Mukhtar, Wei Gao, Syed Zafar Ilyas
  Ab-initio calculations of structural, electronic, and optical properties of Zn3(VO4)2
    Chin. Phys. B   2018 Vol.27 (3): 33101-033101 [Abstract] (165) [HTML 1 KB] [PDF 2445 KB] (274)
23103 Shuang Liu, Yan-Zhen Ma, Yun-Fan Yang, Song-Song Liu, Yong-Qing Li, Yu-Zhi Song
  Excited state intramolecular proton transfer mechanism of o-hydroxynaphthyl phenanthroimidazole
    Chin. Phys. B   2018 Vol.27 (2): 23103-023103 [Abstract] (120) [HTML 1 KB] [PDF 1144 KB] (132)
123101 Mohammad Farid Jamali, Meysam Bagheri Tagani, Hamid Rahimpour Soleimani
  Improvement of the thermoelectric efficiency of pyrene-based molecular junction with doping engineering
    Chin. Phys. B   2017 Vol.26 (12): 123101-123101 [Abstract] (170) [HTML 0 KB] [PDF 11982 KB] (157)
123102 Zhu-Xia Zhang, Yong Zhang, Wen-Hua Xue, Wei Jia, Cai-Li Zhang, Chun-Xia Li, Peng Cui
  CN bond orientation in metal carbonitride endofullerenes:A density functional theory study
    Chin. Phys. B   2017 Vol.26 (12): 123102-123102 [Abstract] (166) [HTML 1 KB] [PDF 1136 KB] (153)
123103 Najm Ul Aarifeen, A Afaq
  Effects of temperature and pressure on thermodynamic properties of Cd0.25Zn0.75 alloy
    Chin. Phys. B   2017 Vol.26 (12): 123103-123103 [Abstract] (116) [HTML 0 KB] [PDF 503 KB] (182)
103103 Lu-Ting Huang, Zheng Chen, Yong-Xin Wang, Yan-Li Lu
  First principle study of edge topological defect-modulated electronic and magnetic properties in zigzag graphene nanoribbons
    Chin. Phys. B   2017 Vol.26 (10): 103103-103103 [Abstract] (152) [HTML 1 KB] [PDF 1524 KB] (141)
93104 H F Gong, Y Yan, X S Zhang, W Lv, T Liu, Q S Ren
  Effect of grain boundary structures on the behavior of He defects in Ni: An atomistic study
    Chin. Phys. B   2017 Vol.26 (9): 93104-093104 [Abstract] (127) [HTML 0 KB] [PDF 1705 KB] (175)
93105 Najm Ul Aarifeen, A Afaq
  Thermodynamic properties of ZnSe under pressure and with variation in temperature
    Chin. Phys. B   2017 Vol.26 (9): 93105-093105 [Abstract] (161) [HTML 0 KB] [PDF 305 KB] (184)
93106 Minru Wen, Chong-Yu Wang
  Lattice stability and the effect of Co and Re on the ideal strength of Ni: First-principles study of uniaxial tensile deformation
    Chin. Phys. B   2017 Vol.26 (9): 93106-093106 [Abstract] (174) [HTML 1 KB] [PDF 655 KB] (196)
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