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JACS (Journal of the American Chemical Society)

  • Tang, C., Zhang, L., Sanvito, S. and Du, A., 2023. Enabling room-temperature triferroic coupling in dual transition-metal dichalcogenide monolayers Via electronic asymmetry. Journal of the American Chemical Society. [ www ] ( PSO | Continuous Optimization )
    • "We investigate the phase and mechanical stability of the 1T′-CrCoS4 monolayer, a stability that is comprehensively validated by using a particle-swarm optimization method."
    • "A global structural search was performed with CALYPSO code."
  • Chen, D., Wang, Y. and Dronskowski, R., 2023. Computational design and theoretical properties of WC3N6, an H-free melaminate and potential multifunctional material. Journal of the American Chemical Society. [ www ] ( PSO | Continuous Optimization )
    • "First-principles structural searches for the WC3N6 composition were performed through a particle swarm optimization algorithm implemented in the CALYPSO code,33−35 which is an established structure-prediction method."
  • Qu, X., Yang, L., Lv, J., Xie, Y., Yang, J., Zhang, Y., Wang, Y., Zhao, J., Chen, Z. and Ma, Y., 2022. Particle swarm predictions of a SrB8 monolayer with 12-fold metal coordination. Journal of the American Chemical Society, 144(25), pp.11120-11128. [ www ] ( PSO | Continuous Optimization )
    • "The swarm-intelligence-based CALYPSO method and code were employed for searching low-energy 2D Sr−B monolayers. Its validity has been manifested by successful identification of the ground-state structures for a large number of systems."
  • Luo, D., Yin, K. and Dronskowski, R., 2022. Existence of BeCN2 and its first-principles phase diagram: Be and C introducing structural diversity. Journal of the American Chemical Society, 144(11), pp.5155-5162. [ www ] ( PSO | Continuous Optimization )
    • "To explore the BeCN2 phase of the II−IV−V2 class, we have now performed an extensive structure search based on structural evolution through the Particle Swarm Optimization (PSO) algorithm."
  • Zhong, X., Sun, Y., Iitaka, T., Xu, M., Liu, H., Hemley, R.J., Chen, C. and Ma, Y., 2022. Prediction of above-room-temperature superconductivity in lanthanide/actinide extreme superhydrides. Journal of the American Chemical Society, 144(29), pp.13394-13400. [ www ] ( PSO | Continuous Optimization )
    • "Our structure search is based on the PSO algorithm as implemented in the CALYPSO methodology."
      • Eberhart, R.; Kennedy, J. In A New Optimizer Using Particle Swarm Theory, MHS’95. Proceedings of the Sixth International Symposium on Micro Machine and Human Science, 1995; pp 39−43.
      • Kennedy, J.; Eberhart, R. In Particle Swarm Optimization, Proceedings of ICNN’95 - International Conference on Neural Networks, 1995; pp 1942−1948.
  • Zhai, H., Xu, R., Dai, J., Ma, X., Yu, X., Li, Q. and Ma, Y., 2022. Stabilized nitrogen framework anions in the Ga–N system. Journal of the American Chemical Society, 144(47), pp.21640-21647. [ www ] ( PSO | Continuous Optimization )
    • "In this study, we examine a wide range of chemical compositions in the GaNx (x = 1−15) system using the particle swarm optimization technique implemented in the CALYPSO method."
  • Tsuji, Y., Dasari, P.L., Elatresh, S.F., Hoffmann, R. and Ashcroft, N.W., 2016. Structural diversity and electron confinement in Li4N: potential for 0-D, 2-D, and 3-D electrides. Journal of the American Chemical Society, 138(42), pp.14108-14120. [ www ] ( PSO | Continuous Optimization )
    • "Crystal structure exploration methods based on particle swarm optimization and evolutionary algorithms led to 25 distinct structures, including 23 dynamically stable structures, all quite close to each other in energy, but not in detailed structure."
  • Zhang, H., Li, Y., Hou, J., Tu, K. and Chen, Z., 2016. FeB6 monolayers: The graphene-like material with hypercoordinate transition metal. Journal of the American Chemical Society, 138(17), pp.5644-5651. [ www ] ( PSO | Continuous Optimization )
    • "By means of density functional theory (DFT) computations and global minimum search using particle swarm optimization (PSO) method, we predicted three FeB6 monolayers, namely α-FeB6, β-FeB6 and γ-FeB6, which consist of the Fe©Bx (x = 6, 8) wheels with planar hypercoordinate Fe atoms locating at the center of six- or eight-membered boron rings."
  • Miao, M.S., Wang, X.L., Brgoch, J., Spera, F., Jackson, M.G., Kresse, G. and Lin, H.Q., 2015. Anionic chemistry of noble gases: formation of Mg–NG (NG= Xe, Kr, Ar) compounds under pressure. Journal of the American Chemical Society, 137(44), pp.14122-14128. [ www ] ( PSO | Continuous Optimization )
    • "To obtain stable structures for Mg−NG compounds, we conducted an unbiased structure prediction based on the particle swarm optimization algorithm as implemented in CALYPSO (crystal structure analysis by particle swarm optimization)."
  • Yang, L.M., Bacic, V., Popov, I.A., Boldyrev, A.I., Heine, T., Frauenheim, T. and Ganz, E., 2015. Two-dimensional Cu2Si monolayer with planar hexacoordinate copper and silicon bonding. Journal of the American Chemical Society, 137(7), pp.2757-2762. [ www ] ( PSO | Continuous Optimization )
    • "The crystal structure predictions were performed with particle swarm optimization (PSO) method as implemented in the CALYPSO code."
  • Luo, W., Ma, Y., Gong, X. and Xiang, H., 2014. Prediction of silicon-based layered structures for optoelectronic applications. Journal of the American Chemical Society, 136(45), pp.15992-15997. [ www ] ( PSO | Continuous Optimization )
    • "A method based on the particle swarm optimization algorithm is presented to design quasi-two-dimensional materials."
      • Kennedy, J.; Eberhart, R. Proceedings of the IEEE International Conference on Neural Networks; IEEE: Piscataway, NJ, 1995; Vol. 4, p1942.
  • Lu, C., Miao, M. and Ma, Y., 2013. Structural evolution of carbon dioxide under high pressure. Journal of the American Chemical Society, 135(38), pp.14167-14171. [ www ] ( PSO | Continuous Optimization )
    • "Using an efficient structure search method based on a particle swarm optimization algorithm, we study the structural evolution of solid carbon dioxide (CO2) under high pressure."
  • Zhao, Z., Tian, F., Dong, X., Li, Q., Wang, Q., Wang, H., Zhong, X., Xu, B., Yu, D., He, J. and Wang, H.T., 2012. Tetragonal allotrope of group 14 elements. Journal of the American Chemical Society, 134(30), pp.12362-12365. [ www ] ( PSO | Continuous Optimization )
    • "Here we computationally discovered a tetragonal allotrope (12 atoms/cell, named T12) commonly found in C, Si, and Ge through a particle swarm structural search."
  • Peng, F., Miao, M., Wang, H., Li, Q. and Ma, Y., 2012. Predicted lithium–boron compounds under high pressure. Journal of the American Chemical Society, 134(45), pp.18599-18605. [ www ] ( PSO | Continuous Optimization )
    • "Using an unbiased structure search method based on particle-swarm optimization algorithms in combination with density functional theory calculations, we investigate the phase stabilities and structural changes of various Li−B systems on the Li-rich regime under high pressures."
  • Luo, X., Yang, J., Liu, H., Wu, X., Wang, Y., Ma, Y., Wei, S.H., Gong, X. and Xiang, H., 2011. Predicting two-dimensional boron–carbon compounds by the global optimization method. Journal of the American Chemical Society, 133(40), pp.16285-16290. [ www ] ( PSO | Continuous Optimization )
    • "We adopt a global optimization method to predict two-dimensional (2D) nanostructures through the particle-swarm optimization (PSO) algorithm."
    • Kennedy, J.; Eberhart, R. Proc. IEEE Int. Conf. Neural Networks. IV 1995, 1942.