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Rong, Ziqin Xiao, Penghao Liu, Miao Huang, Wenxuan Hannah, Daniel C. Scullin, William Persson, Kristin A. and Ceder, Gerbrand 2017. Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries. Chem. Commun., Vol. 53, Issue. 57, p. 7998.
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Yeo, Byung Chul Kim, Donghun Kim, Hyungjun and Han, Sang Soo 2016. High-Throughput Screening to Investigate the Relationship between the Selectivity and Working Capacity of Porous Materials for Propylene/Propane Adsorptive Separation. The Journal of Physical Chemistry C, Vol. 120, Issue. 42, p. 24224.
Lim, Hyung-Kyu Shin, Hyeyoung Goddard, William A. Hwang, Yun Jeong Min, Byoung Koun and Kim, Hyungjun 2014. Embedding Covalency into Metal Catalysts for Efficient Electrochemical Conversion of CO2. Journal of the American Chemical Society, Vol. 136, Issue. 32, p. 11355.
Cerqueira, Tiago F. T. Lin, Sun Amsler, Maximilian Goedecker, Stefan Botti, Silvana and Marques, Miguel A. L. 2015. Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction. Chemistry of Materials, Vol. 27, Issue. 13, p. 4562.
Ling, Chen Banerjee, Debasish Song, Wei Zhang, Minjuan and Matsui, Masaki 2012. First-principles study of the magnesiation of olivines: redox reaction mechanism, electrochemical and thermodynamic properties. Journal of Materials Chemistry, Vol. 22, Issue. 27, p. 13517.
Jang, Byungchul Park, Mihyun Chae, Oh B. Park, Sangjin Kim, Youngjin Oh, Seung M. Piao, Yuanzhe and Hyeon, Taeghwan 2012. Direct Synthesis of Self-Assembled Ferrite/Carbon Hybrid Nanosheets for High Performance Lithium-Ion Battery Anodes. Journal of the American Chemical Society, Vol. 134, Issue. 36, p. 15010.
Kim, Jae Chul Li, Xin Moore, Charles J. Bo, Shou-Hang Khalifah, Peter G. Grey, Clare P. and Ceder, Gerbrand 2014. Analysis of Charged State Stability for Monoclinic LiMnBO3Cathode. Chemistry of Materials, Vol. 26, Issue. 14, p. 4200.
Sen, Uttam Kumar and Mitra, Sagar 2012. Electrochemical activity of α-MoO3 nano-belts as lithium-ion battery cathode. RSC Advances, Vol. 2, Issue. 29, p. 11123.
Kim, Jae Chul Seo, Dong-Hwa Chen, Hailong and Ceder, Gerbrand 2015. The Effect of Antisite Disorder and Particle Size on Li Intercalation Kinetics in Monoclinic LiMnBO3. Advanced Energy Materials, Vol. 5, Issue. 8, p. 1401916.
Gnanapoongothai, Thiyagarajan Murugan, Ramaswamy and Palanivel, Balan 2015. First-principle study on lithium intercalated antimonides Ag3Sb and Mg3Sb2. Ionics, Vol. 21, Issue. 5, p. 1351.
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Ling, Chen and Mizuno, Fuminori 2013. Phase Stability of Post-spinel Compound AMn2O4(A = Li, Na, or Mg) and Its Application as a Rechargeable Battery Cathode. Chemistry of Materials, Vol. 25, Issue. 15, p. 3062.
Seo, Dong-Hwa Shin, Hyeyoung Kang, Kisuk Kim, Hyungjun and Han, Sang Soo 2014. First-Principles Design of Hydrogen Dissociation Catalysts Based on Isoelectronic Metal Solid Solutions. The Journal of Physical Chemistry Letters, Vol. 5, Issue. 11, p. 1819.
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Arroyo-de Dompablo, M. E. Krich, C. Nava-Avendaño, J. Palacín, M. R. and Bardé, F. 2016. In quest of cathode materials for Ca ion batteries: the CaMO3perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni). Phys. Chem. Chem. Phys., Vol. 18, Issue. 29, p. 19966.
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Sushko, Maria L. Rosso, Kevin M. Zhang, Ji-Guang (Jason) and Liu, Jun 2011. Multiscale Simulations of Li Ion Conductivity in Solid Electrolyte. The Journal of Physical Chemistry Letters, p. 2352.
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Hörmann, Nicolas G. and Groß, Axel 2014. Polar Surface Energies of Iono-Covalent Materials: Implications of a Charge-Transfer Model Tested on Li2FeSiO4Surfaces. ChemPhysChem, Vol. 15, Issue. 10, p. 2058.
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Kirklin, Scott Meredig, Bryce and Wolverton, Chris 2013. High-Throughput Computational Screening of New Li-Ion Battery Anode Materials. Advanced Energy Materials, Vol. 3, Issue. 2, p. 252.
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Hajiyani, H R Preiss, U Drautz, R and Hammerschmidt, T 2013. High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes. Modelling and Simulation in Materials Science and Engineering, Vol. 21, Issue. 7, p. 074004.
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Ong, Shyue Ping Chevrier, Vincent L. Hautier, Geoffroy Jain, Anubhav Moore, Charles Kim, Sangtae Ma, Xiaohua and Ceder, Gerbrand 2011. Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials. Energy & Environmental Science, Vol. 4, Issue. 9, p. 3680.
Van der Ven, Anton Puchala, Brian and Nagase, Takeshi 2013. Ti- and Zr-based metal-air batteries. Journal of Power Sources, Vol. 242, p. 400.
Song, Bohang Lai, Man On and Lu, Li 2012. Influence of Ru substitution on Li-rich 0.55Li2MnO3·0.45LiNi1/3Co1/3Mn1/3O2 cathode for Li-ion batteries. Electrochimica Acta, Vol. 80, p. 187.
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Dompablo, M. Elena Arroyo-de Krich, Christopher Nava-Avendaño, Jessica Biškup, Neven Palacín, M. Rosa and Bardé, Fanny 2016. A Joint Computational and Experimental Evaluation of CaMn2O4Polymorphs as Cathode Materials for Ca Ion Batteries. Chemistry of Materials, Vol. 28, Issue. 19, p. 6886.
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Kim, Ki Chul Liu, Tianyuan Lee, Seung Woo and Jang, Seung Soon 2016. First-Principles Density Functional Theory Modeling of Li Binding: Thermodynamics and Redox Properties of Quinone Derivatives for Lithium-Ion Batteries. Journal of the American Chemical Society, Vol. 138, Issue. 7, p. 2374.
Carrasco, Javier 2014. Role of van der Waals Forces in Thermodynamics and Kinetics of Layered Transition Metal Oxide Electrodes: Alkali and Alkaline-Earth Ion Insertion into V2O5. The Journal of Physical Chemistry C, Vol. 118, Issue. 34, p. 19599.
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The idea of first-principles methods is to determine the properties of materials by solving the basic equations of quantum mechanics and statistical mechanics. With such an approach, one can, in principle, predict the behavior of novel materials without the need to synthesize them and create a virtual design laboratory. By showing several examples of new electrode materials that have been computationally designed, synthesized, and tested, the impact of first-principles methods in the field of Li battery electrode materials will be demonstrated. A significant advantage of computational property prediction is its scalability, which is currently being implemented into the Materials Genome Project at the Massachusetts Institute of Technology. Using a high-throughput computational environment, coupled to a database of all known inorganic materials, basic information on all known inorganic materials and a large number of novel “designed” materials is being computed. Scalability of high-throughput computing can easily be extended to reach across the complete universe of inorganic compounds, although challenges need to be overcome to further enable the impact of first-principles methods.
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