text:
inf\textbackslash textgreater was synthesized by a solid-state reaction and has been evaluated as an anode electrode by a cyclic voltammetry technique and galvanostatic charge/discharge tests. The crystal structure of KNb\textbackslash textlessinf\textbackslash textgreater3\textbackslash textless/inf\textbackslash textgreaterO\textbackslash textlessinf\textbackslash textgreater8\textbackslash textless/inf\textbackslash textgreater contains the NbO\textbackslash textlessinf\textbackslash textgreater6\textbackslash textless/inf\textbackslash textgreater octahedral units and potassium alkali-metal ions interlayer to form the layered structure. KNb\textbackslash textlessinf\textbackslash textgreater3\textbackslash textless/inf\textbackslash textgreaterO\textbackslash textlessinf\textbackslash textgreater8\textbackslash textless/inf\textbackslash textgreater has a redox reaction around 1\^A V vs. Na/Na\textbackslash textlesssup\textbackslash textgreater+\textbackslash textless/sup\textbackslash textgreater and has a reversible capacity of 104 mAh/g corresponding to the 1.7 Na\textbackslash textlesssup\textbackslash textgreater+\textbackslash textless/sup\textbackslash textgreater insertion/extraction in the KNb\textbackslash textlessinf\textbackslash textgreater3\textbackslash textless/inf\textbackslash textgreaterO\textbackslash textlessinf\textbackslash textgreater8\textbackslash textless/inf\textbackslash textgreater structure. The Nb K-edge X-ray absorption near edge structure (XANES) shows that the Nb oxidation state is converted from Nb\textbackslash textlesssup\textbackslash textgreater5+\textbackslash textless/sup\textbackslash textgreater to Nb\textbackslash textlesssup\textbackslash textgreater4+\textbackslash textless/sup\textbackslash textgreater during the Na\textbackslash textlesssup\textbackslash textgreater+\textbackslash textless/sup\textbackslash textgreater insertion stage, and reversibly recovered to Nb\textbackslash textlesssup\textbackslash textgreater5+\textbackslash textless/sup\textbackslash textgreater during the Na\textbackslash textlesssup\textbackslash textgreater+\textbackslash textless/sup\textbackslash textgreater extraction stage. This is the first report that the layered niobate of KNb\textbackslash textlessinf\textbackslash textgreater3\textbackslash textless/inf\textbackslash textgreaterO\textbackslash textlessinf\textbackslash textgreater8\textbackslash textless/inf\textbackslash textgreater reversibly reacts with Na\textbackslash textlesssup\textbackslash textgreater+\textbackslash textless/sup\textbackslash textgreater at the potential around 1\^A V vs. Na/Na\textbackslash textlesssup\textbackslash textgreater+\textbackslash textless/sup\textbackslash textgreater via the Nb\textbackslash textlesssup\textbackslash textgreater5+/4+\textbackslash textless/sup\textbackslash textgreater redox reaction.},
  file = {/Users/shyue/Zotero/storage/DESVBJMU/2015 - Nakayama et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {Anode material,KNb\\textlessinf\\textgreater3\\textless/inf\\textgreaterO\\textlessinf\\textgreater8\\textless/inf\\textgreater,Layered niobate,Sodium-ion battery}
}

@article{nakayamaFirstprinciplesStudyLithium2012,
  title = {First-Principles Study of Lithium Ion Migration in Lithium Transition Metal Oxides with Spinel Structure},
  author = {Nakayama, Masanobu and Kaneko, Mayumi and Wakihara, Masataka},
  year = {2012},
  volume = {14},
  pages = {13963},
  issn = {1463-9076},
  doi = {10.1039/c2cp42154b},
  abstract = {The migration of lithium (Li) ions in electrode materials is an important factor affecting the rate performance of rechargeable Li ion batteries. We have examined Li migration in spinels LiMn(2)O(4), LiCo(2)O(4), and LiCo(1/16)Mn(15/16)O(4) by means of first-principles calculations based on density functional theory (DFT). The results showed that the trajectory of the Li jump was straight between the two adjacent Li ions for all of the three spinel compounds. However, there were significant differences in the energy profiles and the Li jump path for LiMn(2)O(4) and LiCo(2)O(4). For LiMn(2)O(4) the highest energy barrier was in the middle of the two tetrahedral sites, or in the octahedral vacancy (16c). For LiCo(2)O(4) the lowest energy was around the octahedral 16c site and the energy barrier was located at the bottleneck sites. The difference in the energy profile for LiCo(2)O(4) stemmed from the charge disproportion of Co(3.5+) to Co(3+)/Co(4+) caused by a Li vacancy forming and jumping, which was not observed for LiMn(2)O(4). Charge disproportion successfully accounted for the faster Li migration mechanism observed in LiCo(1/16)Mn(15/16)O(4). Our computational results demonstrate the importance of the effect of charge distribution on the ion jump.},
  journal = {Physical Chemistry Chemical Physics},
  number = {40},
  pmid = {22986640}
}

@article{nanbaRedoxPotentialParadox2016,
  title = {Redox {{Potential Paradox}} in {{Na}} \textbackslash textlesssub\textbackslash textgreater \textbackslash textlessi\textbackslash textgreaterx\textbackslash textless/I\textbackslash textgreater \textbackslash textless/Sub\textbackslash textgreater {{MO}} \textbackslash textlesssub\textbackslash textgreater2\textbackslash textless/Sub\textbackslash textgreater for {{Sodium}}-{{Ion Battery Cathodes}}},
  author = {Nanba, Yusuke and Iwao, Tatsumi and {de Boisse}, Benoit Mortemard and Zhao, Wenwen and Hosono, Eiji and Asakura, Daisuke and Niwa, Hideharu and Kiuchi, Hisao and Miyawaki, Jun and Harada, Yoshihisa and Okubo, Masashi and Yamada, Atsuo},
  year = {2016},
  pages = {acs.chemmater.5b04289},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b04289},
  file = {/Users/shyue/Zotero/storage/7T9DX6WL/2016 - Nanba et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{nanjundaswamyaSynthesisRedoxPotential1996,
  title = {Synthesis, Redox Potential Evaluation and Electrochemical Characteristics of {{NASICON}}-Related-{{3D}} Framework Compounds},
  author = {Nanjundaswamya, KS and Padhi, AK and Goodenough, JB and Okada, S and Ohtsukab, H and Arai, H and Yamakib, J},
  year = {1996},
  month = jul,
  volume = {92},
  pages = {1--10},
  issn = {1521-3765},
  abstract = {The solution properties of a series of transition-metal-ligand coordination polymers [ML(X)(n)](infinity) [M=Ag(I), Zn(II), Hg(II) and Cd(II); L=4,4'-bipyridine (4,4'-bipy), pyrazine (pyz), 3,4'-bipyridine (3,4'-bipy), 4-(10-(pyridin-4-yl)anthracen-9-yl)pyridine (anbp); X=NO(3) (-), CH(3)COO(-), CF(3)SO(3) (-), Cl(-), BF(4) (-); n=1 or 2] in the presence of competing anions, metal cations and ligands have been investigated systematically. Providing that the solubility of the starting complex is sufficiently high, all the components of the coordination polymer, namely the anion, the cation and the ligand, can be exchanged on contact with a solution phase of a competing component. The solubility of coordination polymers is a key factor in the analysis of their reactivity and this solubility depends strongly on the physical properties of the solvent and on its ability to bind metal cations constituting the backbone of the coordination polymer. The degree of reversibility of these solvent-induced anion-exchange transformations is determined by the ratio of the solubility product constants for the starting and resultant complexes, which in turn depend upon the choice of solvent and the temperature. The extent of anion exchange is controlled effectively by the ratio of the concentrations of incoming ions to outgoing ions in the liquid phase and the solvation of various constituent components comprising the coordination polymer. These observations can be rationalised in terms of a dynamic equilibrium of ion exchange reactions coupled with Ostwald ripening of crystalline products. The single-crystal X-ray structures of [Ag(pyz)ClO(4)](infinity) (1), \{[Ag(4,4'-bipy)(CF(3)SO(3))]CH(3)CN\}(infinity) (2), \{[Ag(4,4'-bipy)(CH(3)CN)]ClO(4) 0.5 CH(3)CN\}(infinity) (3), metal-free anbp (4), [Ag(anbp)NO(3)(H(2)O)](infinity) (5), \{[Cd(4,4'-bipy)(2)(H(2)O)(2)](NO(3))(2)4 H(2)O\}(infinity) (6) and \{[Zn(4,4'-bipy)SO(4)(H(2)O)(3)] 2 H(2)O\}(infinity) (7) are reported.},
  file = {/Users/shyue/Zotero/storage/W7WQ4URW/1996 - Nanjundaswamya et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {ferric sulfate,li-battery cathode,metal phosphates,metal sulfates,nasicon-related compounds,polyanion framework}
}

@article{narasimhanHandleScandalData2020,
  title = {A Handle on the Scandal: {{Data}} Driven Approaches to Structure Prediction},
  shorttitle = {A Handle on the Scandal},
  author = {Narasimhan, Shobhana},
  year = {2020},
  month = apr,
  volume = {8},
  pages = {040903},
  issn = {2166-532X},
  doi = {10.1063/5.0003256},
  abstract = {Structure\textendash property relationships play a central role in condensed matter physics, chemistry, and materials science. However, the problem of predicting the structure of a material, given its chemical composition, remains immensely challenging. Here, we review some of the progress that has been made in this area for both crystalline materials and atomic clusters. Early work consisted of heuristic rules-of-thumb or structure maps using descriptors that were obtained largely by inspection. Increasingly, these approaches are being expanded to use descriptors that have been obtained by applying machine learning techniques to big data containing information from the experiment and/or first principles calculations. Improved techniques for global optimization in the multi-dimensional coordinate space have also led to major advances in the field.},
  file = {/Users/shyue/Zotero/storage/I43HUT3V/Narasimhan - 2020 - A handle on the scandal Data driven approaches to.pdf},
  journal = {APL Materials},
  language = {en},
  number = {4}
}

@article{natarajanMachinelearningConfigurationalEnergy2018,
  title = {Machine-Learning the Configurational Energy of Multicomponent Crystalline Solids},
  author = {Natarajan, Anirudh Raju and {Van der Ven}, Anton},
  year = {2018},
  month = dec,
  volume = {4},
  pages = {56},
  issn = {2057-3960},
  doi = {10.1038/s41524-018-0110-y},
  file = {/Users/shyue/Zotero/storage/SADKCD8S/2018 - Natarajan, Van der Ven - npj Computational Materials.pdf},
  journal = {npj Computational Materials},
  number = {1}
}

@article{nattinoInitioMolecularDynamics2014,
  title = {Ab {{Initio Molecular Dynamics Calculations}} versus {{Quantum}}-{{State}}- {{Resolved Experiments}} on {{CHD}} 3 + {{Pt}}(111): {{New Insights}} into a {{Prototypical Gas}} - {{Surface Reaction}}},
  author = {Nattino, Francesco and Ueta, Hirokazu and Chadwick, Helen and Reijzen, Maarten E Van and Beck, Rainer D and Jackson, Bret and Hemert, Marc C Van and Kroes, Geert-jan},
  year = {2014},
  volume = {5},
  pages = {1294--1299},
  issn = {1948-7185},
  doi = {10.1021/jz500233n},
  file = {/Users/shyue/Zotero/storage/EZGNCIGQ/2014 - Nattino et al. - The Journal of Physical Chemistry Letters.pdf},
  journal = {The Journal of Physical Chemistry Letters},
  number = {111}
}

@article{nazarovCrystalFieldSplitting2016,
  title = {Crystal {{Field Splitting}} of 5d {{States}} and {{Luminescence Mechanism}} in {{SrAl2O4}}:{{Eu2}}+ {{Phosphor}}},
  author = {Nazarov, M. and Brik, M.G. and Spassky, D. and Tsukerblat, B.},
  year = {2016},
  issn = {00222313},
  doi = {10.1016/j.jlumin.2016.10.015},
  abstract = {A stoichiometric SrAl2O4:Eu2+nanosized powder was synthesized by combustion method using urea at 500\textdegree C and calcinated at 1000\textordmasculine C. The measurements of the luminescent properties of SrAl2O4:Eu2+ were carried out; additionally, theoretical study of the crystal field splitting of the Eu2+ 5d levels at two crystallographically different Sr positions in the SrAl2O4 lattice was performed. Two luminescence bands at 450 nm and near 520 nm were observed at lower temperatures. The luminescence mechanism and peculiar temperature dependence of bands intensities are discussed on the basis of the crystal field theory (within the exchange charge model) combined with the vibronic approach. The latter involves the electron vibrational interaction in two kinds of the Eu2+ centers as well as the interaction between these centers in the host lattice. A simplified single-mode model was adopted for each center and the section of the bi-dimensional adiabatic potential of the Eu2+ dimer along an effective ``out-of-phase mode'' is considered. This original approach qualitatively explains the temperature dependence of the emission bands intensities by the non-radiative redistribution of excitations between two neighboring Eu2+ centers occupying two crystallographically different Sr positions in the SrAl2O4 lattice .},
  file = {/Users/shyue/Zotero/storage/IQ4WD7JR/2016 - Nazarov et al. - Journal of Luminescence.pdf},
  journal = {Journal of Luminescence},
  keywords = {adiabatic approximation,crystal field splitting of Eu2+ 5d states,electron-vibrational coupling,luminescence mechanism,SrAl2O4_Eu2+}
}

@article{nazriPreparationStructureIonic1989,
  title = {Preparation, Structure and Ionic Conductivity of Lithium Phosphide},
  author = {Nazri, G},
  year = {1989},
  month = apr,
  volume = {34},
  pages = {97--102},
  issn = {01672738},
  doi = {10.1016/0167-2738(89)90438-4},
  abstract = {Lithium phosphides ( LiP and Li3P ) were synthesized by the exothermic reaction between lithium melt and phosphorus powder in an inert atmosphere. The structure of these compounds was studied using X-ray diffraction and elemental analysis. LiP crystallizes in a monoclinic structure and has a black metallic luster. Li3P crystallizes in a hexagonal structure and has brown color. LiP is an insulator, but Li3P shows ionic conductivity higher than 10 -{$\sim$} ({$\sim$}2 cm) {$\sim$} at ambient temperature. Li{$\sim$}P has a good stability in contact with a lithium electrode and acts as a membrane for lithium transport without phase transformation. Lithium phosphide may have potential application as an electrolyte for solid state devices.},
  file = {/Users/shyue/Zotero/storage/Z3IYTKGM/1989 - Nazri - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  number = {1-2}
}

@article{neatonRenormalizationMolecularElectronic2006,
  title = {Renormalization of {{Molecular Electronic Levels}} at {{Metal}}-{{Molecule Interfaces}}},
  author = {Neaton, J. and Hybertsen, Mark and Louie, Steven},
  year = {2006},
  month = nov,
  volume = {97},
  pages = {1--4},
  doi = {10.1103/PhysRevLett.97.216405},
  journal = {Physical Review Letters},
  number = {21}
}

@article{nelsonClusterExpansionMade2013,
  title = {Cluster Expansion Made Easy with {{Bayesian}} Compressive Sensing},
  author = {Nelson, L J and Ozolins, Vidvuds and Reese, C S and Zhou, Fei and Hart, G L W},
  year = {2013},
  volume = {88},
  pages = {155105},
  journal = {Physical Review B}
}

@article{nelsonCompressiveSensingParadigm2013,
  title = {Compressive Sensing as a Paradigm for Building Physics Models},
  author = {Nelson, Lance J. and Hart, Gus L. W. and Zhou, Fei and Ozoli{\c n}{\v s}, Vidvuds},
  year = {2013},
  month = jan,
  volume = {87},
  pages = {035125},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.87.035125},
  abstract = {The widely accepted intuition that the important properties of solids are determined by a few key variables underpins many methods in physics. Though this reductionist paradigm is applicable in many physical problems, its utility can be limited because the intuition for identifying the key variables often does not exist or is difficult to develop. Machine learning algorithms (genetic programming, neural networks, Bayesian methods, etc.) attempt to eliminate the a priori need for such intuition but often do so with increased computational burden and human time. A recently developed technique in the field of signal processing, compressive sensing (CS), provides a simple, general, and efficient way of finding the key descriptive variables. CS is a powerful paradigm for model building; we show that its models are more physical and predict more accurately than current state-of-the-art approaches and can be constructed at a fraction of the computational cost and user effort.},
  file = {/Users/shyue/Zotero/storage/BQPQQXYU/2013 - Nelson et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {3}
}

@article{neugebauerDensityFunctionalTheory2013,
  title = {Density Functional Theory in Materials Science: {{Density}} Functional Theory in Materials Science},
  shorttitle = {Density Functional Theory in Materials Science},
  author = {Neugebauer, J{\"o}rg and Hickel, Tilmann},
  year = {2013},
  month = sep,
  volume = {3},
  pages = {438--448},
  issn = {17590876},
  doi = {10.1002/wcms.1125},
  file = {/Users/shyue/Zotero/storage/A8RSCMV3/Neugebauer and Hickel - 2013 - Density functional theory in materials science De.pdf},
  journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
  language = {en},
  number = {5}
}

@article{newhouseDiscoveryCharacterizationPourbaixStable2017,
  title = {Discovery and {{Characterization}} of a {{Pourbaix}}-{{Stable}}, 1.8 {{eV Direct Gap Bismuth Manganate Photoanode}}},
  author = {Newhouse, Paul F. and {Reyes-Lillo}, Sebastian E. and Li, Guo and Zhou, Lan and Shinde, Aniketa and Guevarra, Dan and Suram, Santosh K. and Soedarmadji, Edwin and Richter, Matthias H. and Qu, Xiaohui and Persson, Kristin and Neaton, Jeffrey B. and Gregoire, John M.},
  year = {2017},
  volume = {29},
  pages = {10027--10036},
  issn = {15205002},
  doi = {10.1021/acs.chemmater.7b03591},
  abstract = {\textcopyright{} 2017 American Chemical Society. Solar-driven oxygen evolution is a critical technology for renewably synthesizing hydrogen- and carbon-containing fuels in solar fuel generators. New photoanode materials are needed to meet efficiency and stability requirements, motivating materials explorations for semiconductors with (i) band-gap energy in the visible spectrum and (ii) stable operation in aqueous electrolyte at the electrochemical potential needed to evolve oxygen from water. Motivated by the oxygen evolution competency of many Mn-based oxides, the existence of several Bi-containing ternary oxide photoanode materials, and the variety of known oxide materials combining these elements with Sm, we explore the Bi-Mn-Sm oxide system for new photoanodes. Through the use of a ferri/ferrocyanide redox couple in high-throughput screening, BiMn 2 O 5 and its alloy with Sm are identified as photoanode materials with a near-ideal optical band gap of 1.8 eV. Using density functional theory-based calculations of the mullite Bi 3+ Mn 3+ Mn 4+ O 5 phase, we identify electronic analogues to the well-known BiVO 4 photoanode and demonstrate excellent Pourbaix stability above the oxygen evolution Nernstian potential from pH 4.5 to 15. Our suite of experimental and computational characterization indicates that BiMn 2 O 5 is a complex oxide with the necessary optical and chemical properties to be an efficient, stable solar fuel photoanode.},
  file = {/Users/shyue/Zotero/storage/SWDMIVPF/2017 - Newhouse et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {23}
}

@book{newmanElectrochemicalSystems3rd2004,
  title = {Electrochemical {{Systems}}, 3rd {{Edition}}},
  author = {Newman, John and {Thomas-Alyea}, Karen E},
  year = {2004},
  publisher = {{Wiley-Interscience}}
}

@article{ngoThermalPropertiesImidazolium2000,
  title = {Thermal Properties of Imidazolium Ionic Liquids},
  author = {Ngo, HL and LeCompte, K and Hargens, L and McEwen, AB},
  year = {2000},
  volume = {357},
  pages = {97--102},
  issn = {0040-6031},
  abstract = {We investigated the thermal properties of several imidazolium salts using DSC and TGA/SDTA data. Many of these salts are liquids at sub-ambient temperatures. These ionic liquids form glasses at low temperatures and have minimal vapor pressure up to their thermal decomposition temperature (\textbackslash textgreater400 degrees C). Thermal decomposition is endothermic with the inorganic anions and exothermic with the organic anions investigated. Halide anions drastically reduce the thermal stability of these salts (\textbackslash textless300 degrees C). We have observed that aluminium catalyzes the decomposition of the salts containing the inorganic fluoride anions. The imidazolium cations are thermally more stable than the tetraalkyl ammonium cations. (C) 2000 Elsevier Science B.V. All rights reserved.},
  journal = {Thermochimica Acta},
  keywords = {ELECTROLYTES,ionic liquids,STABILITY,TEMPERATURE MOLTEN-SALTS,TGA/SDTA,thermal properties}
}

@article{nguyenExperimentalComputationalEvaluation2016,
  title = {Experimental and {{Computational Evaluation}} of a {{Sodium}}-{{Rich Anti}}-{{Perovskite}} for {{Solid State Electrolytes}}},
  author = {Nguyen, Han and Hy, Sunny and Wu, Erik and Deng, Zhi and Samiee, Mojtaba and Yersak, Thomas and Luo, Jian and Ong, Shyue Ping and Meng, Ying Shirley},
  year = {2016},
  month = aug,
  volume = {163},
  pages = {A2165--A2171},
  issn = {0013-4651},
  doi = {10.1149/2.0091610jes},
  abstract = {In this study we experimentally investigated the effects of two processing techniques on the sodium-rich anti-perovskite, Na3OBr; namely, conventional cold pressing (CP) and spark plasma sintering (SPS). We demonstrated that the electrolyte can be synthesized via a single-step solid state reaction. We compared the CP and SPS processed samples using XRD, SEM, and EIS. From these analyses it was found that SPS reduced Na3OBr's interfacial impedance by three orders of magnitude, which translated into an increase in the overall ionic conductivity and a reduction in the activation energy, from 1.142 eV to 0.837 eV. DFT was used to probe the mechanisms for ionic transport in Na-rich Na3OBr. The formation energies of ion diffusion-facilitating defects in Na3OBr were found to be much higher compared to the lithium-rich anti-perovskites (LiRAP), which can explain the difference in overall ionic conductivity between the two.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/JQYXSVRF/2016 - Nguyen et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {10}
}

@article{nguyenZwitterionicImidazoliumCompounds2008,
  title = {Zwitterionic Imidazolium Compounds with High Cathodic Stability as Additives for Lithium Battery Electrolytes},
  author = {Nguyen, DQ and Bae, HW and Jeon, EH and Lee, JS and Cheong, M and Kim, H and Kim, HS and Lee, H},
  year = {2008},
  volume = {183},
  pages = {303--309},
  doi = {10.1016/j.jpowsour.2008.04.047},
  file = {/Users/shyue/Zotero/storage/ZMISVUAZ/2008 - Nguyen et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources}
}

@article{niApproachingTheoreticalCapacity2016,
  title = {Approaching the {{Theoretical Capacity}} of {{Li3VO4via Electrochemical Reconstruction}}},
  author = {Ni, Shibing and Zhang, Jicheng and Ma, Jianjun and Yang, Xuelin and Zhang, Lulu and Li, Xiaoming and Zeng, Haibo},
  year = {2016},
  volume = {3},
  pages = {1--10},
  issn = {21967350},
  doi = {10.1002/admi.201500340},
  abstract = {Li3VO4 is a potential anode for Li-ion batteries owing to its safe discharge plateau and high capacity, but the reported reversible capacity is still far from its theoretical value (592 mAh g-1). Here, for the first time, a Li3VO4 anode is reported with reversible capacity approaching the theoretical value. Li3VO4 aggregates hybridized with carbon (Li3VO4/C) are first fabricated, and then dramatically transform into well dispersed Li3VO4 nanocrystals (NCs) anchoring on carbon nanoflakes (NFs) by electrochemical reconstruction. In the Li3VO4/C NC-on-NF structures, the small-sized Li3VO4 NCs, the flexible carbon NFs, and the good dispersity provide high Li-ion storage, electronic conductivity and stability, respectively. Resultingly, outstanding electrochemical performance of the Li3VO4/C is achieved with discharge and charge capacities of 542 and 541 mAh g-1 after 300 cycles at a specific current of 150 mA g-1. After 1000 cycles at a specific current of 2000 mA g-1, the discharge and charge capacities are maintained at 422 and 421 mAh g-1. When matching with a 4 V cathode, the specific energy density of the Li3VO4/C is 4.2 times of Li4Ti5O12 and 1.2 times of graphite, and the volumetric energy density is 3.2 times of Li4Ti5O12 and 1.4 times of graphite.},
  journal = {Advanced Materials Interfaces},
  number = {1}
}

@article{nicholasSelectiveAdsorptionParticular2012,
  title = {Selective Adsorption to Particular Crystal Faces of {{ZnO}}.},
  author = {Nicholas, Nathan Johann and Franks, George V and a Ducker, William},
  year = {2012},
  month = may,
  volume = {28},
  pages = {7189--96},
  issn = {1520-5827},
  doi = {10.1021/la2050674},
  abstract = {We examine the hypothesis that selective adsorption to a particular face of ZnO is responsible for the ability of small organic molecules to control the aspect ratio of ZnO crystals during hydrothermal synthesis. Large, single crystals of ZnO were prepared such that the vast majority of a surface consisted of a single crystal plane, as shown by atomic force microscopy, and the adsorption to a single crystal plane was determined by attenuated total reflectance spectroscopy. The results show that citrate strongly and selectively adsorbs to the (0001) face. Similarly, results show that ethylenediamine selectively adsorbs to the (1010) face. Each of these results separately shows a correlation between selective adsorption to and growth of large areas of a particular face, and thus, each result is consistent with the proposed hypothesis.},
  file = {/Users/shyue/Zotero/storage/U2IGQWQY/2012 - Nicholas, Franks, Ducker - Langmuir the ACS journal of surfaces and colloids.pdf},
  journal = {Langmuir : the ACS journal of surfaces and colloids},
  number = {18},
  pmid = {22494218}
}

@article{nieFirstPrinciplesStudy2010,
  title = {First Principles Study of {{Jahn}}\textendash{{Teller}} Effects in {{LixMnPO4}}},
  author = {Nie, Z.X. and Ouyang, C.Y. and Chen, J.Z. and Zhong, Z.Y. and Du, Y.L. and Liu, D.S. and Shi, S.Q. and Lei, M.S.},
  year = {2010},
  volume = {150},
  pages = {40--44},
  issn = {00381098},
  doi = {10.1016/j.ssc.2009.10.010},
  abstract = {The crystal structure and electronic properties of LixMnPO4 (x=0, 0.5, 1) as cathode material of rechargeable lithium ion batteries, are studied through first principles calculations. Results show that the large volume change from LiMnPO4 to MnPO4 is mainly the result of Jahn\textendash Teller (JT) distortion around Mn3+ ions in MnPO4. The JT effect also plays an important role in Li0.5MnPO4 compound. When the valence states of Mn ion change from bivalent to trivalent, Mn atom loses an electron which is initially localized at the Mn-3d(x2-y2) orbital. The results also show that the band gap of Li0.5MnPO4 is the smallest compared to LiMnPO4 and MnPO4.},
  file = {/Users/shyue/Zotero/storage/PU3C75FT/2010 - Nie et al. - Solid State Communications.pdf},
  journal = {Solid State Communications},
  keywords = {a,lithium ion batteries},
  number = {1-2}
}

@article{niklAntisiteLuAlDefectrelated2005,
  title = {The Antisite {{LuAl}} Defect-Related Trap in {{Lu3Al5O12}}:{{Ce}} Single Crystal},
  author = {Nikl, M. and Mihokova, E. and Pejchal, J. and Vedda, A. and Zorenko, Yu. and Nejezchleb, K.},
  year = {2005},
  month = nov,
  volume = {242},
  pages = {R119--R121},
  issn = {0370-1972},
  doi = {10.1002/pssb.200541225},
  journal = {physica status solidi (b)},
  number = {14}
}

@article{niklPhotoRadioluminescencePrdoped2005,
  title = {Photo- and Radioluminescence of {{Pr}}-Doped {{Lu3Al5O12}} Single Crystal},
  author = {Nikl, M. and Ogino, H. and Krasnikov, A. and Beitlerova, A. and Yoshikawa, A. and Fukuda, T.},
  year = {2005},
  month = jan,
  volume = {202},
  pages = {R4--R6},
  issn = {0031-8965},
  doi = {10.1002/pssa.200409079},
  journal = {physica status solidi (a)},
  number = {1}
}

@article{niRoomTemperatureElastic2012,
  title = {Room Temperature Elastic Moduli and {{Vickers}} Hardness of Hot-Pressed {{LLZO}} Cubic Garnet},
  author = {Ni, Jennifer E. and Case, Eldon D. and Sakamoto, Jeffrey S. and Rangasamy, Ezhiyl and Wolfenstine, Jeffrey B.},
  year = {2012},
  volume = {47},
  pages = {7978--7985},
  issn = {00222461},
  doi = {10.1007/s10853-012-6687-5},
  file = {/Users/shyue/Zotero/storage/QGD6QYRU/2012 - Ni et al. - Journal of Materials Science.pdf},
  journal = {Journal of Materials Science},
  number = {23}
}

@article{nishidaPhysicalElectrochemicalProperties2003,
  title = {Physical and Electrochemical Properties of 1-Alkyl-3-Methylimidazolium Tetrafluoroborate for Electrolyte},
  author = {Nishida, T and Tashiro, Y and Yamamoto, M},
  year = {2003},
  volume = {120},
  pages = {135--141},
  file = {/Users/shyue/Zotero/storage/L6SV7PR7/2003 - Nishida, Tashiro, Yamamoto - Journal of Fluorine Chemistry.pdf},
  journal = {Journal of Fluorine Chemistry}
}

@article{nishiElectronicStructuresIonic2008,
  title = {Electronic Structures of Ionic Liquids and Studied by Ultraviolet Photoemission, Inverse Photoemission, and near-Edge {{X}}-Ray Absorption Fine Structure Spectroscopies},
  author = {Nishi, Toshio and Iwahashi, Takashi and Yamane, Hiroyuki and Ouchi, Yukio and Kanai, Kaname and Seki, Kazuhiko},
  year = {2008},
  month = apr,
  volume = {455},
  pages = {213--217},
  issn = {00092614},
  doi = {10.1016/j.cplett.2008.01.049},
  abstract = {Electronic structures of the ionic liquids formed by 1-buthyl-3-alkylimidazolium ion [Cnmim]+ (n = 4, 8, 10) with fluorine-containing anions (tetrafluoroboronate BF 4 , hexafluorophosphate PF 6 ) were studied by ultraviolet photoemission spectroscopy (UPS), inverse photoemission spectroscopy (IPES), and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy. Comparison of the calculated density of states with the observed spectra has revealed that the energies of the molecular orbitals of these ionic liquids are significantly affected by the electrostatic Madelung potential among the ions, by which the top of the occupied states and the bottom of the unoccupied states are both derived from the cation.},
  file = {/Users/shyue/Zotero/storage/K2ZBH89V/2008 - Nishi et al. - Chemical Physics Letters.pdf},
  journal = {Chemical Physics Letters},
  number = {4-6}
}

@article{nishijimaCathodePropertiesMetal2009,
  title = {Cathode Properties of Metal Trifluorides in {{Li}} and {{Na}} Secondary Batteries},
  author = {Nishijima, Manabu and Gocheva, Irina D. and Okada, Shigeto and Doi, Takayuki and Yamaki, Jun-ichi and Nishida, Tetsuaki},
  year = {2009},
  month = may,
  volume = {190},
  pages = {558--562},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2009.01.051},
  abstract = {Fluorine compounds have high discharge voltage due to its highly ionic metal-ligand bonds. In them, perovskite-type metal trifluorides with corner sharing matrix have large bottlenecks of diffusion path- ways for intercalants. Iron trifluoride composites (FeF3-C) prepared by planetary ball milling with carbon showed reversible charge/discharge behavior not only for Li, but also for Na anodes. X-ray diffraction and 57Fe M\"ossbauer spectroscopy were applied to characterize the electrochemical properties of FeF3 vs. Li and Na anodes. The cathode performances of the other commercially available transition metal trifluorides such asMF3 (M=Ti, V, Mn, Co) have been also investigated.},
  file = {/Users/shyue/Zotero/storage/WIZZ9I9Z/2009 - Nishijima et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  number = {2}
}

@article{nishinoNanosecondQuantumMolecular2014,
  title = {Nanosecond Quantum Molecular Dynamics Simulations of the Lithium Superionic Conductor {{Li4}}-{{xGe1}}-{{xPxS4}}},
  author = {Nishino, Shinya and Fujiwara, Takeo and Yamasaki, Hisatsugu},
  year = {2014},
  month = jul,
  volume = {90},
  pages = {024303},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.90.024303},
  abstract = {The microscopic origin of high conductivity at room temperatures in lithium superionic conductors has remained a fundamental unsolved problem, although the recent discovery of Li10GeP2S12 was a great step toward the application of solid electrolytes. We achieve long-time (2-ns) tight-binding molecular dynamics simulations of Li4-xGe1-xPxS4 and observe the diffusion process where lithium atoms collectively hop into neighboring lithium sites by kicking the lithium atoms occupying these sites out. Furthermore, it is found that excess lithium atoms or doped lithium vacancies trigger a new diffusion process and drastically reduce the activation energy.We discuss the dynamic properties of lithium atoms in these materials, such as the diffusion constant, the activation energy, and the diffusion path.},
  file = {/Users/shyue/Zotero/storage/S3YMUDVX/2014 - Nishino, Fujiwara, Yamasaki - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {2}
}

@article{nisulaAtomicLayerDeposition2015,
  title = {Atomic {{Layer Deposition}} of {{Lithium Phosphorus Oxynitride}}},
  author = {Nisula, Mikko and Shindo, Yohei and Koga, Hideyuki and Karppinen, Maarit},
  year = {2015},
  pages = {151007094330002},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b02199},
  file = {/Users/shyue/Zotero/storage/DHPM2ZS5/2015 - Nisula et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{niSuperiorSodiumStorage2016,
  title = {Superior {{Sodium Storage}} in {{Na}} \textbackslash textlesssub\textbackslash textgreater2\textbackslash textless/Sub\textbackslash textgreater {{Ti}} \textbackslash textlesssub\textbackslash textgreater3\textbackslash textless/Sub\textbackslash textgreater {{O}} \textbackslash textlesssub\textbackslash textgreater7\textbackslash textless/Sub\textbackslash textgreater {{Nanotube Arrays}} through {{Surface Engineering}}},
  author = {Ni, Jiangfeng and Fu, Shidong and Wu, Chao and Zhao, Yang and Maier, Joachim and Yu, Yan and Li, Liang},
  year = {2016},
  pages = {n/a--n/a},
  issn = {16146832},
  doi = {10.1002/aenm.201502568},
  file = {/Users/shyue/Zotero/storage/DFXL3DCI/2016 - Ni et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@article{noeBoltzmannGeneratorsSampling2019,
  title = {Boltzmann Generators: {{Sampling}} Equilibrium States of Many-Body Systems with Deep Learning},
  shorttitle = {Boltzmann Generators},
  author = {No{\'e}, Frank and Olsson, Simon and K{\"o}hler, Jonas and Wu, Hao},
  year = {2019},
  month = sep,
  volume = {365},
  pages = {eaaw1147},
  issn = {0036-8075, 1095-9203},
  doi = {10.1126/science.aaw1147},
  abstract = {Efficient sampling of equilibrium states Molecular dynamics or Monte Carlo methods can be used to sample equilibrium states, but these methods become computationally expensive for complex systems, where the transition from one equilibrium state to another may only occur through rare events. No\'e et al. used neural networks and deep learning to generate distributions of independent soft condensed-matter samples at equilibrium (see the Perspective by Tuckerman). Supervised training is used to construct invertible transformations between the coordinates of the complex system of interest and simple Gaussian coordinates of the same dimensionality. Thus, configurations can be sampled in this simpler coordinate system and then transformed back into the complex one using the correct statistical weighting. Science, this issue p. eaaw1147; see also p. 982 Structured Abstract INTRODUCTIONStatistical mechanics aims to compute the average behavior of physical systems on the basis of their microscopic constituents. For example, what is the probability that a protein will be folded at a given temperature? If we could answer such questions efficiently, then we could not only comprehend the workings of molecules and materials, but we could also design drug molecules and materials with new properties in a principled way.To this end, we need to compute statistics of the equilibrium states of many-body systems. In the protein-folding example, this means to consider each of the astronomically many ways to place all protein atoms in space, to compute the probability of each such ``configuration'' in the equilibrium ensemble, and then to compare the total probability of unfolded and folded configurations.As enumeration of all configurations is infeasible, one instead must attempt to sample them from their equilibrium distribution. However, we currently have no way to generate equilibrium samples of many-body systems in ``one shot.'' The main approach is thus to start with one configuration, e.g., the folded protein state, and make tiny changes to it over time, e.g., by using Markov-chain Monte Carlo or molecular dynamics (MD). However, these simulations get trapped in metastable (long-lived) states: For example, sampling a single folding or unfolding event with atomistic MD may take a year on a supercomputer. RATIONALEHere, we combine deep machine learning and statistical mechanics to develop Boltzmann generators. Boltzmann generators are trained on the energy function of a many-body system and learn to provide unbiased, one-shot samples from its equilibrium state. This is achieved by training an invertible neural network to learn a coordinate transformation from a system's configurations to a so-called latent space representation, in which the low-energy configurations of different states are close to each other and can be easily sampled. Because of the invertibility, every latent space sample can be back-transformed to a system configuration with high Boltzmann probability (Fig. 1). We then employ statistical mechanics, which offers a rich set of tools for reweighting the distribution generated by the neural network to the Boltzmann distribution. RESULTSBoltzmann generators can be trained to directly generate independent samples of low-energy structures of condensed-matter systems and protein molecules. When initialized with a few structures from different metastable states, Boltzmann generators can generate statistically independent samples from these states and efficiently compute the free-energy differences between them. This capability could be used to compute relative stabilities between different experimental structures of protein or other organic molecules, which is currently a very challenging problem. Boltzmann generators can also learn a notion of ``reaction coordinates'': Simple linear interpolations between points in latent space have a high probability of corresponding to physically realistic, low-energy transition pathways. Finally, by using established sampling methods such as Metropolis Monte Carlo in the latent space variables, Boltzmann generators can discover new states and gradually explore state space. CONCLUSIONBoltzmann generators can overcome rare event\textendash sampling problems in many-body systems by learning to generate unbiased equilibrium samples from different metastable states in one shot. They differ conceptually from established enhanced sampling methods, as no reaction coordinates are needed to drive them between metastable states. However, by applying existing sampling methods in the latent spaces learned by Boltzmann generators, a plethora of new opportunities opens up to design efficient sampling methods for many-body systems. {$<$}img class="fragment-image" aria-describedby="F1-caption" src="https://science.sciencemag.org/content/sci/365/6457/eaaw1147/F1.medium.gif"/{$>$} Download high-res image Open in new tab Download Powerpoint Boltzmann generators overcome sampling problems between long-lived states.The Boltzmann generator works as follows: 1. We sample from a simple (e.g., Gaussian) distribution. 2. An invertible deep neural network is trained to transform this simple distribution to a distribution pX(x)pX(x){$<$}mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"{$><$}mml:mrow{$><$}mml:msub{$><$}mml:mi{$>$}p{$<$}/mml:mi{$><$}mml:mi{$>$}X{$<$}/mml:mi{$><$}/mml:msub{$><$}mml:mrow{$><$}mml:mo{$>$}({$<$}/mml:mo{$><$}mml:mi{$>$}x{$<$}/mml:mi{$><$}mml:mo{$>$}){$<$}/mml:mo{$><$}/mml:mrow{$><$}/mml:mrow{$><$}/mml:math{$>$} that is similar to the desired Boltzmann distribution of the system of interest. 3. To compute thermodynamics quantities, the samples are reweighted to the Boltzmann distribution using statistical mechanics methods. Computing equilibrium states in condensed-matter many-body systems, such as solvated proteins, is a long-standing challenge. Lacking methods for generating statistically independent equilibrium samples in ``one shot,'' vast computational effort is invested for simulating these systems in small steps, e.g., using molecular dynamics. Combining deep learning and statistical mechanics, we developed Boltzmann generators, which are shown to generate unbiased one-shot equilibrium samples of representative condensed-matter systems and proteins. Boltzmann generators use neural networks to learn a coordinate transformation of the complex configurational equilibrium distribution to a distribution that can be easily sampled. Accurate computation of free-energy differences and discovery of new configurations are demonstrated, providing a statistical mechanics tool that can avoid rare events during sampling without prior knowledge of reaction coordinates. By combining deep learning and statistical mechanics, neural networks sample the equilibrium distribution of many-body systems. By combining deep learning and statistical mechanics, neural networks sample the equilibrium distribution of many-body systems.},
  copyright = {Copyright \textcopyright{} 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. http://www.sciencemag.org/about/science-licenses-journal-article-reuseThis is an article distributed under the terms of the Science Journals Default License.},
  file = {/Users/shyue/Zotero/storage/7K6H9GWG/Noé et al. - 2019 - Boltzmann generators Sampling equilibrium states .pdf;/Users/shyue/Zotero/storage/4USWF5XL/tab-pdf.html},
  journal = {Science},
  language = {en},
  number = {6457}
}

@article{nohInverseDesignSolidState2019,
  title = {Inverse {{Design}} of {{Solid}}-{{State Materials}} via a {{Continuous Representation}}},
  author = {Noh, Juhwan and Kim, Jaehoon and Stein, Helge S. and {Sanchez-Lengeling}, Benjamin and Gregoire, John M. and {Aspuru-Guzik}, Alan and Jung, Yousung},
  year = {2019},
  month = nov,
  volume = {1},
  pages = {1370--1384},
  issn = {25902385},
  doi = {10.1016/j.matt.2019.08.017},
  abstract = {The non-serendipitous discovery of materials with targeted properties is the ultimate goal of materials research, but to date, materials design lacks the incorporation of all available knowledge to plan the synthesis of the next material. This work presents a framework for learning a continuous representation of materials and building a model for new discovery using latent space representation. The ability of autoencoders to generate experimental materials is demonstrated with vanadium oxides via rediscovery of experimentally known structures when the model was trained without them. Approximately 20,000 hypothetical materials are generated, leading to several completely new metastable VxOy materials that may be synthesizable. Comparison with genetic algorithms suggests computational efficiency of generative models that can explore chemical compositional space effectively by learning the distributions of known materials for crystal structure prediction. These results are an important step toward machine-learned inverse design of inorganic functional materials using generative models.},
  file = {/Users/shyue/Zotero/storage/KWNCVQM7/Noh et al. - 2019 - Inverse Design of Solid-State Materials via a Cont.pdf},
  journal = {Matter},
  language = {en},
  number = {5}
}

@article{nohMachineenabledInverseDesign2020,
  title = {Machine-Enabled Inverse Design of Inorganic Solid Materials: Promises and Challenges},
  shorttitle = {Machine-Enabled Inverse Design of Inorganic Solid Materials},
  author = {Noh, Juhwan and Gu, Geun Ho and Kim, Sungwon and Jung, Yousung},
  year = {2020},
  volume = {11},
  pages = {4871--4881},
  issn = {2041-6520, 2041-6539},
  doi = {10.1039/D0SC00594K},
  abstract = {The grand challenge of materials science, discovery of novel materials with target properties, can be greatly accelerated by machine-learned inverse design strategies.           ,              Developing high-performance advanced materials requires a deeper insight and search into the chemical space. Until recently, exploration of materials space using chemical intuitions built upon existing materials has been the general strategy, but this direct design approach is often time and resource consuming and poses a significant bottleneck to solve the materials challenges of future sustainability in a timely manner. To accelerate this conventional design process, inverse design, which outputs materials with pre-defined target properties, has emerged as a significant materials informatics platform in recent years by leveraging hidden knowledge obtained from materials data. Here, we summarize the latest progress in machine-enabled inverse materials design categorized into three strategies: high-throughput virtual screening, global optimization, and generative models. We analyze challenges for each approach and discuss gaps to be bridged for further accelerated and rational data-driven materials design.},
  file = {/Users/shyue/Zotero/storage/EG5Q2HEU/Noh et al. - 2020 - Machine-enabled inverse design of inorganic solid .pdf},
  journal = {Chemical Science},
  language = {en},
  number = {19}
}

@article{nohMagnetiteFe3O41112015,
  title = {Magnetite {{Fe3O4}} (111) {{Surfaces}}: {{Impact}} of {{Defects}} on {{Structure}}, {{Stability}}, and {{Electronic Properties}}},
  author = {Noh, Junghyun and Osman, Osman I and Aziz, Saadullah G. and Winget, Paul and Bredas, Jean-Luc},
  year = {2015},
  volume = {4},
  pages = {150804085116005},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b02885},
  file = {/Users/shyue/Zotero/storage/6E2FKUL2/2015 - Noh et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {111}
}

@article{norskovComputationalDesignSolid2009,
  title = {Towards the Computational Design of Solid Catalysts.},
  author = {N{\o}rskov, J K and Bligaard, T and Rossmeisl, J and Christensen, C H},
  year = {2009},
  month = apr,
  volume = {1},
  pages = {37--46},
  issn = {1755-4349},
  doi = {10.1038/nchem.121},
  abstract = {Over the past decade the theoretical description of surface reactions has undergone a radical development. Advances in density functional theory mean it is now possible to describe catalytic reactions at surfaces with the detail and accuracy required for computational results to compare favourably with experiments. Theoretical methods can be used to describe surface chemical reactions in detail and to understand variations in catalytic activity from one catalyst to another. Here, we review the first steps towards using computational methods to design new catalysts. Examples include screening for catalysts with increased activity and catalysts with improved selectivity. We discuss how, in the future, such methods may be used to engineer the electronic structure of the active surface by changing its composition and structure.},
  file = {/Users/shyue/Zotero/storage/EZTITSHA/Nørskov et al. - 2009 - Towards the computational design of solid catalyst.pdf;/Users/shyue/Zotero/storage/W54HHH69/nchem.html},
  journal = {Nature chemistry},
  keywords = {Acetylene,Acetylene: chemistry,Alloys,Alloys: chemistry,Carbon Monoxide,Carbon Monoxide: chemistry,Catalysis,Ethylene Oxide,Ethylene Oxide: chemistry,Hydrogen,Hydrogen: chemistry,Models,Oxidation-Reduction,Theoretical,Transition Elements,Transition Elements: chemistry},
  number = {1},
  pmid = {21378799}
}

@article{norskovOriginOverpotentialOxygen2004,
  title = {Origin of the {{Overpotential}} for {{Oxygen Reduction}} at a {{Fuel}}-{{Cell Cathode}}},
  author = {N{\o}rskov, J. K. and Rossmeisl, J. and Logadottir, a. and Lindqvist, L. and Kitchin, J. R. and Bligaard, T. and J{\'o}nsson, H.},
  year = {2004},
  month = nov,
  volume = {108},
  pages = {17886--17892},
  issn = {1520-6106},
  doi = {10.1021/jp047349j},
  journal = {Journal of Physical Chemistry B},
  number = {46}
}

@article{norskovSurfaceChemistrySpecial2011,
  title = {Surface Chemistry Special Feature: {{Density}} Functional Theory in Surface Chemistry and Catalysis.},
  author = {N{\o}rskov, Jens K and {Abild-Pedersen}, Frank and Studt, Felix and Bligaard, Thomas},
  year = {2011},
  volume = {108},
  pages = {937--943},
  issn = {1091-6490},
  doi = {10.1073/pnas.1006652108},
  abstract = {Recent advances in the understanding of reactivity trends for chemistry at transition-metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. The current status of the field is discussed with an emphasis on the role of coupling theory and experiment and future challenges.},
  journal = {Proceedings of the National Academy of Sciences of the United States of America},
  number = {3},
  pmid = {21220337}
}

@article{noseUnifiedFormulationConstant1984,
  title = {A Unified Formulation of the Constant Temperature Molecular Dynamics Methods},
  author = {Nos{\'e}, Shuichi},
  year = {1984},
  volume = {81},
  pages = {511},
  issn = {00219606},
  doi = {10.1063/1.447334},
  file = {/Users/shyue/Zotero/storage/LY67BH4X/1984 - Nosé - The Journal of Chemical Physics(3).pdf},
  journal = {The Journal of Chemical Physics},
  number = {1}
}

@book{nrelBestResearchCellEfficiencies2016,
  title = {Best {{Research}}-{{Cell Efficiencies}}},
  author = {{NREL}},
  year = {2016}
}

@article{nusplLithiumIonMigration1999,
  title = {Lithium Ion Migration Pathways in {{LiTi}}[Sub 2]({{PO}}[Sub 4])[Sub 3] and Related Materials},
  author = {Nuspl, Gerhard and Takeuchi, Tomonari and {Wei{\textbackslash}s s}, Armin and Kageyama, Hiroyuki and Yoshizawa, Kazunari and Yamabe, Tokio},
  year = {1999},
  volume = {86},
  pages = {5484},
  issn = {00218979},
  doi = {10.1063/1.371550},
  abstract = {The diffusion pathways of Li1 ions within the frameworks of the high conductive solid electrolytes LiTi2{$\sim$}PO4!3 and the Al-doped one Li1.3Ti1.7Al0.3P3O12 are determined by molecular mechanics and molecular dynamics methods. From a potential energy profile for the lithium migration in LiTi2{$\sim$}PO4!3, the barrier height of lithium migration is estimated as 28.95 kJ/mol {$\sim$}0.30 eV! which is in excellent agreement with experimental data. The main influence on the activation energy of lithium diffusion is caused by changes in electrostatic interactions. Long molecular dynamics simulations for Li1.3Ti1.7Al0.3P3O12 also confirm a solid state diffusion process via rare and sporadic hopping of Li1 ions from their energy minimum site to a neighboring energy minimum site.},
  file = {/Users/shyue/Zotero/storage/9WZ33EYA/1999 - Nuspl et al. - Journal of Applied Physics.pdf},
  journal = {Journal of Applied Physics},
  number = {10}
}

@article{nykvistRapidlyFallingCosts2015,
  title = {Rapidly Falling Costs of Battery Packs for Electric Vehicles},
  author = {Nykvist, Bj{\"o}rn and ans Nilsson, M{\textbackslash}a},
  year = {2015},
  volume = {5},
  pages = {100--103},
  issn = {1758-678X},
  doi = {10.1038/nclimate2564},
  file = {/Users/shyue/Zotero/storage/88QLI3LX/2015 - Nykvist, Nilsson - Nature Climate Change.pdf},
  journal = {Nature Climate Change},
  number = {April}
}

@article{oboyleOpenBabelOpen2011,
  title = {Open {{Babel}}: {{An}} Open Chemical Toolbox.},
  author = {O'Boyle, Noel M and Banck, Michael and a James, Craig and Morley, Chris and Vandermeersch, Tim and Hutchison, Geoffrey R},
  year = {2011},
  month = jan,
  volume = {3},
  pages = {33},
  issn = {1758-2946},
  doi = {10.1186/1758-2946-3-33},
  abstract = {Background: A frequent problem in computational modeling is the interconversion of chemical structures between different formats. While standard interchange formats exist (for example, Chemical Markup Language) and de facto standards have arisen (for example, SMILES format), the need to interconvert formats is a continuing problem due to the multitude of different application areas for chemistry data, differences in the data stored by different formats (0D versus 3D, for example), and competition between software along with a lack of vendorneutral formats. Results: We discuss, for the first time, Open Babel, an open-source chemical toolbox that speaks the many languages of chemical data. Open Babel version 2.3 interconverts over 110 formats. The need to represent such a wide variety of chemical and molecular data requires a library that implements a wide range of cheminformatics algorithms, from partial charge assignment and aromaticity detection, to bond order perception and canonicalization. We detail the implementation of Open Babel, describe key advances in the 2.3 release, and outline a variety of uses both in terms of software products and scientific research, including applications far beyond simple format interconversion. Conclusions: Open Babel presents a solution to the proliferation of multiple chemical file formats. In addition, it provides a variety of useful utilities from conformer searching and 2D depiction, to filtering, batch conversion, and substructure and similarity searching. For developers, it can be used as a programming library to handle chemical data in areas such as organic chemistry, drug design, materials science, and computational chemistry. It is freely available under an open-source license from http://openbabel.org.},
  file = {/Users/shyue/Zotero/storage/HS4ZEYU9/2011 - O'Boyle et al. - Journal of cheminformatics.pdf},
  journal = {Journal of cheminformatics},
  number = {1},
  pmid = {21982300}
}

@article{oboylePybelPythonWrapper2008,
  title = {Pybel: A {{Python}} Wrapper for the {{OpenBabel}} Cheminformatics Toolkit.},
  author = {O'Boyle, Noel M and Morley, Chris and Hutchison, Geoffrey R},
  year = {2008},
  month = jan,
  volume = {2},
  pages = {5},
  issn = {1752-153X},
  doi = {10.1186/1752-153X-2-5},
  abstract = {Scripting languages such as Python are ideally suited to common programming tasks in cheminformatics such as data analysis and parsing information from files. However, for reasons of efficiency, cheminformatics toolkits such as the OpenBabel toolkit are often implemented in compiled languages such as C++. We describe Pybel, a Python module that provides access to the OpenBabel toolkit.},
  journal = {Chemistry Central journal},
  pmid = {18328109}
}

@article{ocallaghanStructureIonictransportProperties2006,
  title = {Structure and Ionic-Transport Properties of Lithium-Containing Garnets {{Li3Ln3Te2O12}} ({{Ln}} = {{Y}}, {{Pr}}, {{Nd}}, {{Sm}}-{{Lu}})},
  author = {O'Callaghan, Michael P. and Lynham, Danny R. and Cussen, Edmund J. and Chen, George Z.},
  year = {2006},
  volume = {18},
  pages = {4681--4689},
  issn = {08974756},
  doi = {10.1021/cm060992t},
  abstract = {A new family of garnets provides the first examples of Li+ ordering onto a single coordination site in this structure. We report negligible ionic conductivity, despite considerable structural variability, thus suggesting that the reported fast ion conduction in the garnet family does not employ tetrahedral coordination sites.},
  journal = {Chemistry of Materials},
  number = {19}
}

@article{oesterreicherSuperconductingCupratesDiscussed2000,
  title = {Superconducting Cuprates Discussed as Subperoxides},
  author = {Oesterreicher, H},
  year = {2000},
  month = mar,
  volume = {299},
  pages = {264--268},
  issn = {09258388},
  doi = {10.1016/S0925-8388(99)00747-1},
  abstract = {Structural and thermodynamic arguments are given that overoxidized superconducting cuprates harbor Cu2+ and O- rather than Cu3+ and represent a yet unrepresented subperoxide series amongst the peroxide family. They behave as expected for anionic O charge order compounds with trends to subperoxide quantization O1-2qq. Optimized superconducting Tc are predictable as 666 K/q reflecting harmonics of the interaction of polaron patterns with the crystal structure. Absence of Tc is due to O- preferential site occupation. For complex cuprates (e.g., based on M=Bi, Hg\textbackslash ldots) observed Tc are higher than predicted by characteristic stoichiometric factors indicating that M can undergo quantized reductive cell volume (V) expanding selfdoping to achieve specific q. Trends to Tc plateaus, maximum doping tolerance, V expansion effects and stratified tolerance factor adjustments with temperature become understandable as due to a quantized subperoxide web. Moreover, the principle of fractional valency selfbonding depicts these materials as electron compounds and points generally a way to an understanding of structural and superconducting properties of related metallic systems.},
  file = {/Users/shyue/Zotero/storage/YZEYTUC8/2000 - Oesterreicher - Journal of Alloys and Compounds.pdf},
  journal = {Journal of Alloys and Compounds},
  number = {1-2}
}

@techreport{officeofnavalresearchOfficeNavalResearch2015,
  title = {Office of {{Naval Research S}}\&{{T Strategy}}},
  author = {{Office of Naval Research}},
  year = {2015},
  month = may,
  file = {/Users/shyue/Zotero/storage/AIWNKPVA/2015 - Office of Naval Research - Unknown.pdf}
}

@article{ogasawaraFirstprinciplesCalculations4fn2007,
  title = {First-Principles Calculations of 4fn\textrightarrow{} 4fn- 15d Transition Spectra},
  author = {Ogasawara, K and Watanabe, S and Toyoshima, H and Brik, M G},
  year = {2007},
  volume = {37},
  pages = {1--59},
  doi = {10.1016/S0168-1273(07)37031-1},
  file = {/Users/shyue/Zotero/storage/W6YF639A/2007 - Ogasawara et al. - Handbook on the Physics and Chemistry of Rare Earths.pdf},
  journal = {Handbook on the Physics and Chemistry of Rare Earths},
  number = {07}
}

@article{ogasawaraRechargeableLI2O2Electrode2006,
  title = {Rechargeable {{LI2O2}} Electrode for Lithium Batteries.},
  author = {Ogasawara, Takeshi and D{\'e}bart, Aur{\'e}lie and Holzapfel, Michael and Nov{\'a}k, Petr and Bruce, Peter G},
  year = {2006},
  month = feb,
  volume = {128},
  pages = {1390--3},
  issn = {0002-7863},
  doi = {10.1021/ja056811q},
  abstract = {Rechargeable lithium batteries represent one of the most important developments in energy storage for 100 years, with the potential to address the key problem of global warming. However, their ability to store energy is limited by the quantity of lithium that may be removed from and reinserted into the positive intercalation electrode, Li(x)CoO(2), 0.5 \textbackslash textless x \textbackslash textless 1 (corresponding to 140 mA.h g(-1) of charge storage). Abandoning the intercalation electrode and allowing Li to react directly with O(2) from the air at a porous electrode increases the theoretical charge storage by a remarkable 5-10 times! Here we demonstrate two essential prerequisites for the successful operation of a rechargeable Li/O(2) battery; that the Li(2)O(2) formed on discharging such an O(2) electrode is decomposed to Li and O(2) on charging (shown here by in situ mass spectrometry), with or without a catalyst, and that charge/discharge cycling is sustainable for many cycles.},
  file = {/Users/shyue/Zotero/storage/YZQLE3BT/2006 - Ogasawara et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {4},
  pmid = {16433559}
}

@article{ogataFirstprinciplesApproachesIntrinsic2009,
  title = {First-Principles Approaches to Intrinsic Strength and Deformation of Materials: Perfect Crystals, Nano-Structures, Surfaces and Interfaces},
  author = {Ogata, Shigenobu and Umeno, Yoshitaka and Kohyama, Masanori},
  year = {2009},
  month = jan,
  volume = {17},
  pages = {013001},
  issn = {0965-0393},
  doi = {10.1088/0965-0393/17/1/013001},
  file = {/Users/shyue/Zotero/storage/BJ3AV28Q/2009 - Ogata, Umeno, Kohyama - Modelling and Simulation in Materials Science and Engineering.pdf},
  journal = {Modelling and Simulation in Materials Science and Engineering},
  number = {1}
}

@article{ogiegloLuminescenceEnergyTransfer2012,
  title = {Luminescence and Energy Transfer in {{Lu3Al5O12}} Scintillators Co-Doped with {{Ce3}}+ and {{Tb3}}+.},
  author = {Ogieg{\textbackslash}lo, Joanna M. and Zych, Aleksander and Ivanovskikh, Konstantin V. and J{\"u}stel, Thomas and Ronda, Cees R. and Meijerink, Andries},
  year = {2012},
  month = aug,
  volume = {116},
  pages = {8464--74},
  issn = {1520-5215},
  doi = {10.1021/jp301337f},
  abstract = {Lu(3)Al(5)O(12) (LuAG) doped with Ce(3+) is a promising scintillator material with a high density and a fast response time. The light output under X-ray or {$\gamma$}-ray excitation is, however, well below the theoretical limit. In this paper the influence of codoping with Tb(3+) is investigated with the aim to increase the light output. High resolution spectra of singly doped LuAG (with Ce(3+) or Tb(3+)) are reported and provide insight into the energy level structure of the two ions in LuAG. For Ce(3+) zero-phonon lines and vibronic structure are observed for the two lowest energy 5d bands and the Stokes' shift (2 350 cm(-1)) and Huang-Rhys coupling parameter (S = 9) have been determined. Tb(3+) 4f-5d transitions to the high spin (HS) and low spin (LS) states are observed (including a zero-phonon line and vibrational structure for the high spin state). The HS-LS splitting of 5400 cm(-1) is smaller than usually observed and is explained by a reduction of the 5d-4f exchange coupling parameter J by covalency. Upon replacing the smaller Lu(3+) ion with the larger Tb(3+) ion, the crystal field splitting for the lowest 5d states increases, causing the lowest 5d state to shift below the (5)D(4) state of Tb(3+) and allowing for efficient energy transfer from Tb(3+) to Ce(3+) down to the lowest temperatures. Luminescence decay measurements confirm efficient energy transfer from Tb(3+) to Ce(3+) and provide a qualitative understanding of the energy transfer process. Co-doping with Tb(3+) does not result in the desired increase in light output, and an explanation based on electron trapping in defects is discussed.},
  journal = {The journal of physical chemistry. A},
  number = {33},
  pmid = {22835039}
}

@article{oharaStructuralDisorderLithium2010,
  title = {Structural Disorder in Lithium Lanthanum Titanate: The Basis of Superionic Conduction},
  author = {Ohara, K and Kawakita, Y and Pusztai, L and Temleitner, L and Kohara, S and Inoue, N and Takeda, S},
  year = {2010},
  month = oct,
  volume = {22},
  pages = {404203},
  issn = {0953-8984},
  doi = {10.1088/0953-8984/22/40/404203},
  abstract = {High-energy x-ray and neutron diffraction measurements on polycrystalline La2/3-xLi3xTiO3 (0.075 \textbackslash textless x \textbackslash textless 0.165) were performed. The total scattering structure factors were analysed by the reverse Monte Carlo (RMC) modelling technique, resulting in three-dimensional particle configurations. These configurations were then used for revealing the distributions of La and Li ions and to understand the relationship between these distributions and ionic conduction. An alternating arrangement of La-rich and La-poor layers along the c-axis was found in the x = 0.075 composition. Intriguingly, this arrangement has gradually disappeared in samples with higher Li concentration. Furthermore, RMC models exhibit disordered distributions of Li ions, situated mainly on the La-rich layer, and there is a significant probability of Li ions occupying the interstitial sites (T site) between the O-3 triangle plane of the TiO6 octahedron and an La ion or its vacancy site. It was also found on the basis of the RMC models that the bond valence sum (BVS) for Li ions behaves differently on La-rich and La-poor layers at low Li concentration compositions, but they are similar at high Li concentration compositions. This is consistent with the behaviour of the alternating arrangement of La-rich and La-poor layers. It is also suggested that the Li ions around the bottleneck at (1/2, 0, 0) (bottom layer) can jump to an adjacent bottleneck at (0, 1/2, 0) through the T site and not only Li ions in the La-poor layers but also Li ions in the La-rich layers contribute to the bottleneck\textendash bottleneck Li conduction.},
  file = {/Users/shyue/Zotero/storage/4ESU88FT/2010 - Ohara et al. - Journal of Physics Condensed Matter.pdf},
  journal = {Journal of Physics: Condensed Matter},
  number = {40}
}

@article{ohBulktypeAllSolidstate2016,
  title = {Bulk-Type All Solid-State Batteries with 5 {{V}} Class {{LiNi}} 0.5 {{Mn}} 1.5 {{O}} 4 Cathode and {{Li}} 10 {{GeP}} 2 {{S}} 12 Solid Electrolyte},
  author = {Oh, Gwangseok and Hirayama, Masaaki and Kwon, Ohmin and Suzuki, Kota and Kanno, Ryoji},
  year = {2016},
  month = apr,
  pages = {acs.chemmater.5b04940},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b04940},
  file = {/Users/shyue/Zotero/storage/2V35SAT2/2016 - Oh et al. - Chemistry of Materials(2).pdf},
  journal = {Chemistry of Materials}
}

@article{ohExcellentCompatibilitySolvate2015,
  title = {Excellent {{Compatibility}} of {{Solvate Ionic Liquids}} with {{Sulfide Solid Electrolytes}}: {{Toward Favorable Ionic Contacts}} in {{Bulk}}-{{Type All}}-{{Solid}}-{{State Lithium}}-{{Ion Batteries}}},
  author = {Oh, Dae Yang and Nam, Young Jin and Park, Kern Ho and Jung, Sung Hoo and Cho, Sung-Ju and Kim, Yun Kyeong and Lee, Young-Gi and Lee, Sang-Young and Jung, Yoon Seok},
  year = {2015},
  month = aug,
  pages = {n/a--n/a},
  issn = {16146832},
  doi = {10.1002/aenm.201500865},
  file = {/Users/shyue/Zotero/storage/N6GRGWFH/2015 - Oh et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@article{ohHighCapacityO3type2014,
  title = {High {{Capacity O3}}-Type {{Na}}[{{Li0}}.05({{Ni0}}.{{25Fe0}}.{{25Mn0}}.5)0.95]{{O2 Cathode}} for {{Sodium Ion Batteries}}},
  author = {Oh, Seung-Min and Myung, Seung-Taek and Hwang, Jang-Yoen and Scrosati, Bruno and Amine, Khalil and Sun, Yang-Kook},
  year = {2014},
  month = oct,
  volume = {05},
  pages = {141017125704009},
  issn = {0897-4756},
  doi = {10.1021/cm502481b},
  file = {/Users/shyue/Zotero/storage/MFQRCF6P/2014 - Oh et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{ohnishiEpitaxyLiTiO2015,
  title = {Epitaxy of {{Li}} 3 x {{La}} 2/3\textendash{} x {{TiO}} 3 {{Films}} and the {{Influence}} of {{La Ordering}} on {{Li}}-{{Ion Conduction}}},
  author = {Ohnishi, Tsuyoshi and Mitsuishi, Kazutaka and Nishio, Kazunori and Takada, Kazunori},
  year = {2015},
  pages = {150203111454008},
  issn = {0897-4756},
  doi = {10.1021/cm504033r},
  file = {/Users/shyue/Zotero/storage/W83XWBD2/2015 - Ohnishi et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@book{ohnoElectrochemicalAspectsIonic2005,
  title = {Electrochemical {{Aspects}} of {{Ionic Liquids}}},
  author = {Ohno, Hiroyuki},
  editor = {Ohno, Hiroyuki},
  year = {2005},
  publisher = {{Wiley-Interscience}}
}

@article{ohtaEnhancementHighRateCapability2006,
  title = {Enhancement of the {{High}}-{{Rate Capability}} of {{Solid}}-{{State Lithium Batteries}} by {{Nanoscale Interfacial Modification}}},
  author = {Ohta, N. and Takada, K. and Zhang, L. and Ma, R. and Osada, M. and Sasaki, T.},
  year = {2006},
  month = sep,
  volume = {18},
  pages = {2226--2229},
  issn = {0935-9648},
  doi = {10.1002/adma.200502604},
  file = {/Users/shyue/Zotero/storage/2GIB2X7Y/2006 - Ohta et al. - Advanced Materials(2).pdf;/Users/shyue/Zotero/storage/MWPT74TE/2006 - Ohta et al. - Advanced Materials.pdf},
  journal = {Advanced Materials},
  number = {17}
}

@article{ohtaLiNbO3coatedLiCoO2Cathode2007,
  title = {{{LiNbO3}}-Coated {{LiCoO2}} as Cathode Material for All Solid-State Lithium Secondary Batteries},
  author = {Ohta, Narumi and Takada, Kazunori and Sakaguchi, Isao and Zhang, Lianqi and Ma, Renzhi and Fukuda, Katsutoshi and Osada, Minoru and Sasaki, Takayoshi},
  year = {2007},
  month = jul,
  volume = {9},
  pages = {1486--1490},
  issn = {13882481},
  doi = {10.1016/j.elecom.2007.02.008},
  file = {/Users/shyue/Zotero/storage/J2SULBHR/2007 - Ohta et al. - Electrochemistry Communications.pdf},
  journal = {Electrochemistry Communications},
  keywords = {coated cathode,high-rate capability,licoo 2,linbo 3,solid electrolyte},
  number = {7}
}

@article{ohtaniThermodynamicAnalysisFe2006,
  title = {Thermodynamic Analysis of the {{Fe}}\textendash{{Ti}}\textendash{{P}} Ternary System by Incorporating First-Principles Calculations into the {{CALPHAD}} Approach},
  author = {Ohtani, H and Hanaya, N and Hasebe, M and Teraoka, S and Abe, M},
  year = {2006},
  month = jun,
  volume = {30},
  pages = {147--158},
  issn = {03645916},
  doi = {10.1016/j.calphad.2005.09.006},
  file = {/Users/shyue/Zotero/storage/DHWELNVC/2006 - Ohtani et al. - Calphad.pdf},
  journal = {Calphad},
  keywords = {first-principles calculation,if steels,phase diagram,phosphide,thermodynamic analysis},
  number = {2}
}

@article{ohzukuElectrochemistryStructuralChemistry1993,
  title = {Electrochemistry and {{Structural Chemistry}} of {{LiNiO}}[Sub 2] ({{R3m}}) for 4 {{Volt Secondary Lithium Cells}}},
  author = {Ohzuku, Tsutomu and Ueda, Atsushi and Nagayama, Masatoshi},
  year = {1993},
  volume = {140},
  pages = {1862},
  issn = {00134651},
  doi = {10.1149/1.2220730},
  file = {/Users/shyue/Zotero/storage/5YC9MVJR/1993 - Ohzuku, Ueda, Nagayama - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {7}
}

@article{ohzukuLayeredLithiumInsertion2001,
  title = {Layered {{Lithium Insertion Material}} of {{LiNi1}}/{{2Mn1}}/{{2O2}}: {{A Possible Alternative}} to {{LiCoO2}} for {{Advanced Lithium}}-{{Ion Batteries}}.},
  author = {Ohzuku, Tsutomu and Makimura, Yoshinari},
  year = {2001},
  volume = {2},
  pages = {744--745},
  issn = {0366-7022},
  doi = {10.1246/cl.2001.744},
  abstract = {We have successfully prepared a layered nickel manganese oxide of LiNi1/2Mn1/2O2 (a = 2.89 \textbackslash AA and c = 14.30 \textbackslash AA in hexagonal setting) and shown that this material may be a possible alternative to LiCoO2 for advanced lithium batteries in terms of the operating voltage, rechargeable capacity, cycleability, safety, and materials economy.},
  file = {/Users/shyue/Zotero/storage/EX3PU6TC/2001 - Ohzuku, Makimura - Chemistry Letters.pdf},
  journal = {Chemistry Letters},
  number = {8}
}

@article{ohzukuLayeredLithiumInsertion2001a,
  title = {Layered {{Lithium Insertion Material}} of {{LiCo1}}/{{3Ni1}}/{{3Mn1}}/{{3O2}} for {{Lithium}}-{{Ion Batteries}}.},
  author = {Ohzuku, Tsutomu and Makimura, Yoshinari},
  year = {2001},
  pages = {642--643},
  issn = {0366-7022},
  doi = {10.1246/cl.2001.642},
  file = {/Users/shyue/Zotero/storage/PTMVVWNW/2001 - Ohzuku, Makimura - Chemistry Letters(2).pdf},
  journal = {Chemistry Letters},
  number = {7}
}

@article{ohzukuSolidstateRedoxPotentials1999,
  title = {Solid-State Redox Potentials for {{Li}}[{{Me1}}/{{2Mn3}}/2]{{O4}} ({{Me}}: 3d-Transition Metal) Having Spinel-Framework Structures: A Series of 5 Volt Materials for Advanced Lithium-Ion Batteries},
  author = {Ohzuku, Tsutomu and Takeda, Sachio and Iwanaga, Masato},
  year = {1999},
  month = sep,
  volume = {81-82},
  pages = {90--94},
  issn = {03787753},
  doi = {10.1016/S0378-7753(99)00246-3},
  abstract = {A series of spinel-framework structures of LiwMe1r2Mn3r2 xO4 Me; Ti, Cr, Fe, Co, Ni, Cu, and Zn. was prepared and examined by XRD and electrochemical methods. All samples except LiwTi1r2Mn3r2 xO4 and LiwZn1r2Mn3r2 xO4 exhibited approximately 5 V solid-state redox potentials vs. LiqrLi., probably due mainly to compact crystal fields imposed by the spinel-framework structure of cubic close-packed oxygen linked with tetravalent manganese ions. Of these, LiwFe1r2Mn3r2 xO4 and LiwNi1r2Mn3r2 xO4 are very attractive materials in both basic and applied research fields, and the solid-state redox potentials of transition metal ions in such crystal fields are summarized and discussed.},
  file = {/Users/shyue/Zotero/storage/IW7ILAS9/1999 - Ohzuku, Takeda, Iwanaga - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {2 mn 3r2 x,li w me 1r,lithium-ion batteries,o 4,solid-state redox potentials}
}

@article{ohzukuZeroStrainInsertion1995,
  title = {Zero-{{Strain Insertion Material}} of {{Li}} [ {{Li1}} / {{3Ti5}} / 3 ] {{O}} 4 for {{Rechargeable Lithium Cells}}},
  author = {Ohzuku, Tsutomu and Ueda, Atsushi and Yamamoto, Norihiro},
  year = {1995},
  month = may,
  volume = {142},
  pages = {1431},
  publisher = {{IOP Publishing}},
  issn = {1945-7111},
  doi = {10.1149/1.2048592},
  file = {/Users/shyue/Zotero/storage/HVM4MQBM/Ohzuku et al. - 1995 - Zero‐Strain Insertion Material of Li [ Li1  3Ti5 .pdf;/Users/shyue/Zotero/storage/HGSJ33PG/1.html},
  journal = {Journal of The Electrochemical Society},
  language = {en},
  number = {5}
}

@book{okamotoHandbookTernaryAlloy1995,
  title = {Handbook of {{Ternary Alloy Phase Diagrams}}},
  author = {Okamoto, Hiroaki},
  editor = {Villars, P. and Prince, Alan and Okamoto, Hiroaki},
  year = {1995},
  publisher = {{ASM International(OH)}},
  isbn = {0-87170-525-7}
}

@book{okamotoPhaseDiagramsBinary1993,
  title = {Phase {{Diagrams}} of {{Binary Iron Alloys}}},
  author = {Okamoto, H},
  year = {1993},
  publisher = {{ASM International}}
}

@article{okeefeAtomSizesBond1991,
  title = {Atom Sizes and Bond Lengths in Molecules and Crystals},
  author = {O'Keefe, Michael and Brese, N E},
  year = {1991},
  month = apr,
  volume = {113},
  pages = {3226--3229},
  issn = {0002-7863},
  doi = {10.1021/ja00009a002},
  abstract = {Atom size parameters are derived for 75 elements. In conjunction with an 'electronegativity" parameter, these can be used to determine bond valence parameters and hence to derive bond lengths for a wide variety of homopolar, heteropolar, and metallic bonds. The size parameter of an atom is close to the distance from the nucleus at which the electrostatic potential is equal to the first ionization potential.},
  file = {/Users/shyue/Zotero/storage/SKKJYVN8/1991 - O'Keefe, Brese - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {9}
}

@article{okhotnikovSupercellProgramCombinatorial2016,
  title = {Supercell Program: A Combinatorial Structure-Generation Approach for the Local-Level Modeling of Atomic Substitutions and Partial Occupancies in Crystals},
  author = {Okhotnikov, Kirill and Charpentier, Thibault and Cadars, Sylvian},
  year = {2016},
  month = dec,
  volume = {8},
  pages = {17},
  issn = {1758-2946},
  doi = {10.1186/s13321-016-0129-3},
  file = {/Users/shyue/Zotero/storage/WWGPWE32/2016 - Okhotnikov, Charpentier, Cadars - Journal of Cheminformatics.pdf},
  journal = {Journal of Cheminformatics},
  keywords = {combinatorics,Combinatorics,disordered compounds,Disordered compounds,quantum calculations,Quantum calculations,substitution,Substitution,vacancies,Vacancies},
  number = {1}
}

@article{okumuraImprovementLithiumIon2011,
  title = {Improvement of Lithium Ion Conductivity for {{A}}-Site Disordered Lithium Lanthanum Titanate Perovskite Oxides by Fluoride Ion Substitution},
  author = {Okumura, Toyoki and Ina, Toshiaki and Orikasa, Yuki and Arai, Hajime and Uchimoto, Yoshiharu and Ogumi, Zempachi},
  year = {2011},
  volume = {21},
  pages = {10061},
  issn = {0959-9428},
  doi = {10.1039/c0jm04367b},
  abstract = {Lithium ion conducting perovskite oxides, namely La0.56yLi0.33+3yTiO3 (y {$\frac{1}{4}$} 0, 0.01, 0.02, 0.04) with various La3+ F ion concentrations and La0.56yLi0.33TiO33yF3y (y{$\frac{1}{4}$}0.01, 0.017, 0.033, 0.05) with various ion concentrations, were prepared. When y {$\frac{1}{4}$} 0.017, the Li-ion conductivity of La0.56yLi0.33TiO33yF3y was 2.30  103 Scm1 conductivities in these systems. The F at 30 C, which is one of the highest Li-ion for lithium ion migration. To understand the effect of F substitution was effective for decreasing the activation energy ion substitution on lithium ion conduction, synchrotron X-ray absorption fine structure (XAFS) techniques were carried out. It was found with the XAFS analysis that the local distances around Ti4+ decreased with F ions increased and the Debye\textendash Waller factors substitution. These local structural changes were expected to expand the bottleneck for lithium ion hopping and to decrease the activation energy.},
  file = {/Users/shyue/Zotero/storage/9IQCN9SX/2011 - Okumura et al. - Journal of Materials Chemistry.pdf},
  journal = {Journal of Materials Chemistry},
  number = {27}
}

@article{okuraSynthesisNaConduction2012,
  title = {Synthesis and {{Na}}+ Conduction Properties of {{Nasicon}}-Type Glass-Ceramics in the System {{Na2O}}-{{Y2O3}}-{{X2O3}}-{{SiO2}} ({{X}}={{B}}, {{Al}}, {{Ga}}) and Effect of {{Si}} Substitution},
  author = {Okura, Toshinori and Kawada, Koji and Yoshida, Naoya and Monma, Hideki and Yamashita, Kimihiro},
  year = {2012},
  month = oct,
  volume = {225},
  pages = {367--370},
  issn = {01672738},
  doi = {10.1016/j.ssi.2012.05.010},
  file = {/Users/shyue/Zotero/storage/C883BMWH/2012 - Okura et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {Crystallization,Glass-ceramics,Nasicon-type,superionic conductor}
}

@article{oliphantPythonScientificComputing2007,
  title = {Python for {{Scientific Computing}}},
  author = {Oliphant, Travis E},
  year = {2007},
  volume = {9},
  pages = {10--20},
  journal = {Computing in Science \& Engineering},
  keywords = {high level languages,natural sciences computing},
  number = {3}
}

@article{oliver-tolentinoMaterialsAqueousSodiumion2016,
  title = {Materials for Aqueous Sodium-Ion Batteries: Cation Mobility in a Zinc Hexacyanoferrate Electrode},
  author = {{Oliver-Tolentino}, Miguel A. and {Vazquez-Samperio}, Juvencio and {Cabrera-Sierra}, Roman and Reguera, Edilso and Akinyele, D. O. and Rayudu, R. K. and Nocera, D. G. and Kim, H. and Hong, J. and Park, K.-Y. and Kim, H. and Kim, S.-W. and Kang, K. and Obrovac, M. N. and Chevrier, V. L. and Lee, H. and Kim, Y.-I. and Park, J.-K. and Choi, J. W. and Wessells, C. D. and Huggins, R. A. and Cui, Y. and Pasta, M. and Wessells, C. D. and Huggins, R. A. and Cui, Y. and Wu, X. and Cao, Y. and Ai, X. and Qian, J. and Yang, Y. and Kim, D. J. and Jung, Y. H. and Bharathi, K. K. and Je, S. H. and Kim, D. K. and Coskun, A. and Choi, J. W. and Asakura, D. and Li, C. H. and Mizuno, Y. and Okubo, M. and Zhou, H. S. and Talham, D. R. and Lu, Y. H. and Wang, L. and Cheng, J. G. and Goodenough, J. B. and Wang, L. and Lu, Y. H. and Liu, J. and Xu, M. W. and Cheng, J. G. and Zhang, D. W. and Goodenough, J. B. and Wu, X. and Deng, W. and Qian, J. and Cao, Y. and Ai, X. and Yang, H. and Yue, Y. F. and Binder, A. J. and Guo, B. K. and Zhang, Z. Y. and Qiao, Z. A. and Tian, C. C. and Dai, S. and Yang, D. and Xu, J. and Liao, X.-Z. and Wang, H. and He, Y.-S. and Ma, Z.-F. and Song, J. and Wang, L. and Lu, Y. and Liu, J. and Guo, B. and Xiao, P. and Lee, J.-J. and Yang, X.-Q. and Henkelman, G. and Goodenough, J. B. and Buser, H. J. and Schwarzenbach, D. and Petter, W. and Ludi, A. and Gravereau, P. and Garnier, E. and Hardy, A. and Garnier, E. and Gravereau, P. and {Perez-Cappe}, E. and {Aguilar-Frutis}, M. and Chavez, N. and Ribalta, J. and Reguera, E. and Louer, D. and Vargas, R. and Reguera, L. and Balmaseda, J. and Krap, C. P. and Avila, M. and Reguera, E. and Shannon, R. D. and Krap, C. P. and Zamora, B. and Reguera, L. and Reguera, E. and Scholz, F. and Dostal, A. and {Loss-Neskovic}, C. and Fedoroff, M. and Ni, G. and Han, B. and Li, Q. and Ji, Z. and Huang, B. and Zhou, C. and Orellana, M. and Arriola, P. and R{\'i}o, R. Del and Schrebler, R. and Cordova, R. and Scholz, F. and Kahlert, H. and Boukamp, B. A. and {Pech-Canul}, M. A. and {Chi-Canul}, L. P. and Gomes, W. J. A. S. and {de Oliveira}, C. and Huguenin, F. and Kahlert, H. and Retter, U. and Lohse, H. and Siegler, K. and Scholtz, F. and Avila, M. and {Rodr{\'i}guez-Hern{\'a}ndez}, J. and {Lemus-Santana}, A. A. and Reguera, E.},
  year = {2016},
  volume = {6},
  pages = {108627--108634},
  issn = {2046-2069},
  doi = {10.1039/C6RA23261B},
  abstract = {The coordination polymer Zn3Na2[FeII(CN)6]2 has an open porous framework that is stable in acidic and neutral aqueous solutions and appears to be an attractive solid for investigation as a material for sodium ion-based batteries. The easy ion exchange of Na+ by bigger cations (such as K+, Rb+ and Cs+) and the existence of the oxidized species Zn3[FeIII(CN)6]2 (as a stable phase) support the present study of the redox reaction and stability in aqueous media under electrochemical conditions for all the series, including the effect of the accompanying cation on the mobility of sodium in the framework. When a study was carried out in a solution of sodium ions, in the material structure K+ and Rb+ were progressively displaced by the sodium ions, which was ascribed to their higher mobility. However, when an experiment was conducted using a solution containing Cs+ or in an aqueous solution of NaNO3, from Zn3Cs2[FeII(CN)6]2, the mixed composition Zn3NaCs[FeII(CN)6]2 was formed. The results discussed here are supported by the electrochemical and spectroscopic measurements. Galvanostatic experiments on the Zn3Cs2[FeII(CN)6]2 system in a solution of sodium ions revealed a capacity retention of 75\% during 40 charge/discharge cycles.},
  file = {/Users/shyue/Zotero/storage/9IL3TRTH/2016 - Oliver-Tolentino et al. - RSC Adv.pdf},
  journal = {RSC Adv.},
  number = {110}
}

@article{olivier-bourbigouIonicLiquidsCatalysis2010,
  title = {Ionic Liquids and Catalysis: {{Recent}} Progress from Knowledge to Applications},
  author = {{Olivier-Bourbigou}, H. and Magna, L. and Morvan, D.},
  year = {2010},
  volume = {373},
  pages = {1--56},
  issn = {0926860X},
  doi = {10.1016/j.apcata.2009.10.008},
  file = {/Users/shyue/Zotero/storage/NTM8BTDE/2010 - Olivier-Bourbigou, Magna, Morvan - Applied Catalysis A General.pdf},
  journal = {Applied Catalysis A: General},
  number = {1-2}
}

@article{oliynykClassifyingCrystalStructures2016,
  title = {Classifying {{Crystal Structures}} of {{Binary Compounds AB}} through {{Cluster Resolution Feature Selection}} and {{Support Vector Machine Analysis}}},
  author = {Oliynyk, Anton O. and Adutwum, Lawrence A. and Harynuk, James J. and Mar, Arthur},
  year = {2016},
  month = sep,
  pages = {acs.chemmater.6b02905},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b02905},
  abstract = {Partial least-squares discriminant analysis (PLS-DA) and support vector machine (SVM) techniques were applied to develop a crystal structure predictor for binary AB compounds. Models were trained and validated on the basis of the classification of 706 AB compounds adopting the seven most common structure types (CsCl, NaCl, ZnS, CuAu, TlI, {$\beta$}-FeB, and NiAs), through data extracted from Pearson's Crystal Data and ASM Alloy Phase Diagram Database. Out of 56 initial variables (descriptors based on elemental properties only), 31 were selected in as unbiased manner as possible through a procedure of forward selection and backward elimination, with the quality of the model evaluated by measuring the cluster resolution at each step. PLS-DA gave sensitivity of 96.5\%, specificity of 66.0\%, and accuracy of 77.1\% for the validation set data, whereas SVM gave sensitivity of 94.2\%, specificity of 92.7\%, and accuracy of 93.2\%, a significant improvement. Radii, electronegativity, and valence electrons, previously chosen i...},
  file = {/Users/shyue/Zotero/storage/FL8CV68N/2016 - Oliynyk et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{oliynykDisentanglingStructuralConfusion2017,
  title = {Disentangling {{Structural Confusion}} through {{Machine Learning}}: {{Structure Prediction}} and {{Polymorphism}} of {{Equiatomic Ternary Phases ABC}}},
  author = {Oliynyk, Anton O. and Adutwum, Lawrence A. and Rudyk, Brent W. and Pisavadia, Harshil and Lotfi, Sogol and Hlukhyy, Viktor and Harynuk, James J. and Mar, Arthur and Brgoch, Jakoah},
  year = {2017},
  volume = {139},
  pages = {17870--17881},
  issn = {15205126},
  doi = {10.1021/jacs.7b08460},
  abstract = {A method to predict the crystal structure of equiatomic ternary compositions based only on the constituent elements was developed using cluster resolution feature selection (CR-FS) and support vector machine (SVM) classification. The supervised machine-learning model was first trained with 1037 individual compounds that adopt the most populated ternary 1:1:1 structure types (TiNiSi-, ZrNiAl-, PbFCl-, LiGaGe-, YPtAs-, UGeTe-, and LaPtSi-type) and then validated using an additional 519 compounds. The CR-FS algorithm improves class discrim-ination and indicates that 113 variables including size, electronegativity, number of valence electrons, and position on the periodic table (group number) influence the structure preference. The final model prediction sensitivity, specificity, and accuracy were 97.3\%, 93.9\%, and 96.9\%, respectively, establishing that this method is capable of reliably predicting the crystal structure given only its composition. The power of CR-FS and SVM classification is further demonstrated by segregating the crystal structure of polymorphs, specifically to examine polymorphism in TiNiSi-and ZrNiAl-type structures. Analyzing 19 compositions that are experimentally reported in both structure types, this machine-learning model correctly identifies, with high confidence (\textbackslash textgreater0.7), the low-temperature polymorph from its high-temperature form. Interestingly, machine learning also reveals that certain compositions cannot be clearly differentiated and lie in a " confused " region (0.3-0.7 confidence), suggesting that both polymorphs may be observed in a single sample at certain experimental conditions. The ensuing synthesis and characterization of TiFeP adopting both TiNiSi-and ZrNiAl-type structures in a single sample, even after long annealing times (3 months), validate the occurrence of the region of structural uncertainty predicted by machine learning.},
  file = {/Users/shyue/Zotero/storage/IFSIBAXM/2017 - Oliynyk et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {49}
}

@article{olsonUnbiasedAssessmentElectrochemical2012,
  title = {Unbiased {{Assessment}} of {{Electrochemical Windows}}: {{Minimizing Mass Transfer Effects}} on the {{Evaluation}} of {{Anodic}} and {{Cathodic Limits}}},
  author = {Olson, E. J. and Buhlmann, P.},
  year = {2012},
  month = dec,
  volume = {160},
  pages = {A320--A323},
  issn = {0013-4651},
  doi = {10.1149/2.068302jes},
  abstract = {The maximum voltage that can be used in electroanalytical experiments and electrochemical devices such as supercapacitors is limited by the electrochemical window within which the solvent and electrolyte resist decomposition. In the absence of a better definition, the limits of this window have been typically defined as the potentials at which a current density of an arbitrary value is achieved, which leads to inconsistencies between values from different sources. We propose a more useful definition of the electrochemical limits that depends less on experimental parameters, permitting more meaningful comparison of data from different investigators. The new method introduced here defines the electrochemical limit as the intercept of the approximately linear portions of the current\textendash voltage relationship at potentials below and above the onset of electrochemical electrolyte or solvent decomposition, as determined by linear sweep voltammetry. To demonstrate the usefulness of this definition, we show that its use nearly eliminates the concentration dependence of the electrochemical limit caused by reduction of tetrabutylammonium perchlorate, and that it minimizes the extent to which the electrochemical limit due to tetraalkylammonium ion reduction depends on the length of the alkyl groups.},
  file = {/Users/shyue/Zotero/storage/FDHVFY76/2012 - Olson, Buhlmann - Journal of the Electrochemical Society.pdf},
  journal = {Journal of the Electrochemical Society},
  number = {2}
}

@article{omahonyEffectWaterElectrochemical2008,
  title = {Effect of {{Water}} on the {{Electrochemical Window}} and {{Potential Limits}} of {{Room}}-{{Temperature Ionic Liquids}}},
  author = {O'Mahony, Aoife M. and Silvester, Debbie S. and Aldous, Leigh and Hardacre, Christopher and Compton, Richard G.},
  year = {2008},
  month = dec,
  volume = {53},
  pages = {2884--2891},
  issn = {0021-9568},
  doi = {10.1021/je800678e},
  journal = {Journal of Chemical and Engineering Data},
  number = {12}
}

@article{omenyaMgSubstitutionClarifies2014,
  title = {Mg {{Substitution Clarifies}} the {{Reaction Mechanism}} of {{Olivine LiFePO}} 4},
  author = {Omenya, Fredrick and Wen, Bohua and Fang, Jin and Zhang, Ruibo and Wang, Qi and a. Chernova, Natasha and {Schneider-Haefner}, Joe and Cosandey, Frederic and Whittingham, M. Stanley},
  year = {2014},
  month = dec,
  pages = {n/a--n/a},
  issn = {16146832},
  doi = {10.1002/aenm.201401204},
  abstract = {Understanding the reaction mechanism of olivine compounds as electrode materials for lithium lithium-ion batteries have has received much attention recently. The question whether olivine LiFePO4 undergoes two-phase or non-nonequilibrium single-phase reaction during electrochemical processes has taken center stage in the understanding of the faster reaction kinetics observed in this material. Here, the lithiation/delithiation mechanism of Mg Mg-substituted LiFePO4 using high high-resolution X-ray diffraction(XRD), transmission electron microscopy(TEM), and electrochemical measurements is reported. Ex situ partially (de)lithiated olivine- LiMg0.2Fe0.8PO4 show the existence of stable equilibrium intermediate phases as characterized by the presence of more than two phases and broadness of diffraction peaks. Electron energy loss spectroscopy profi les across individual nanoparticles further confi rm uniform lithiation with a constant Fe\textendash L3 energy measured across each nanoparticle, suggestive of solid solution behavior in individual particles. In addition, a continuous shift in the diffraction peak position is observed even in the ``two-phase'' region in the ex situ electrochemical (de) lithiated electrodes.},
  file = {/Users/shyue/Zotero/storage/LR9KGHRJ/2014 - Omenya et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@article{ongAcceleratingMaterialsScience2019,
  title = {Accelerating Materials Science with High-Throughput Computations and Machine Learning},
  author = {Ong, Shyue Ping},
  year = {2019},
  volume = {161},
  pages = {143--150},
  issn = {0927-0256},
  doi = {10.1016/j.commatsci.2019.01.013},
  abstract = {With unprecedented amounts of materials data generated from experiments as well as high-throughput density functional theory calculations, machine learning techniques has the potential to greatly accelerate materials discovery and design. Here, we review our efforts in the Materials Virtual Lab to integrate software automation, data generation and curation and machine learning to (i) design and optimize technological materials for energy storage, energy efficiency and high-temperature alloys; (ii) develop scalable quantum-accurate models, and (iii) enhance the speed and accuracy in interpreting characterization spectra.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/967MH995/2019 - Ong - Computational Materials Science.pdf},
  journal = {Computational Materials Science},
  keywords = {corresponding,High-throughput,Machine learning,Materials design,Materials discovery,Multi-scale models},
  number = {October 2018}
}

@article{ongComparisonSmallPolaron2011,
  title = {Comparison of Small Polaron Migration and Phase Separation in Olivine {{LiMnPO4}} and {{LiFePO4}} Using Hybrid Density Functional Theory},
  author = {Ong, Shyue Ping and Chevrier, Vincent L. and Ceder, Gerbrand},
  year = {2011},
  month = feb,
  volume = {83},
  pages = {075112},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.83.075112},
  abstract = {Using hybrid density functional theory based on the Heyd-Scuseria-Ernzerhof (HSE06) functional, we compared polaron migration and phase separation in olivine LiMnPO4 to LiFePO4. The barriers for free hole and electron polaron migration in the Mn olivine system are calculated to be 303 and 196 meV, respectively, significantly higher than the corresponding barriers of 170 and 133 meV, respectively, for the Fe olivine system, in agreement with previous experimental findings. These results suggest that the electronic conductivities of LiMnPO4 and MnPO4 are about 177 and 11 times lower than their respective Fe analogs at room temperature. In the presence of lithium vacancies or ions, the barriers for both hole and electron polaron migration were found to be about 100\textendash 120 meV higher in the Mn olivine. The HSE06 functional, with its more universal treatment of self-interaction error, was found to be essential to the proper localization of a polaron in the Mn olivine but predicted qualitatively incorrect phase separation behavior in the LixFePO4 system.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/Z64DXF45/2011 - Ong, Chevrier, Ceder - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {7}
}

@book{ongCustodian2014,
  title = {Custodian},
  author = {Ong, Shyue Ping and Richards, Will and Dacek, Stephen and Qu, Xiaohui and Jain, Anubhav},
  year = {2014},
  month = jun,
  doi = {10.5281/zenodo.10466},
  copyright = {All rights reserved}
}

@phdthesis{ongDesignPCbasedNoise1999,
  title = {Design of a {{PC}}-Based {{Noise Reduction System}}},
  author = {Ong, Shyue Ping},
  year = {1999},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/EV4NUJC4/1999 - Ong - Unknown.pdf},
  school = {University of Cambridge},
  type = {Master of {{Engineering}}}
}

@article{ongElectrochemicalWindowsRoomTemperature2011,
  title = {Electrochemical {{Windows}} of {{Room}}-{{Temperature Ionic Liquids}} from {{Molecular Dynamics}} and {{Density Functional Theory Calculations}}},
  author = {Ong, Shyue Ping and Andreussi, Oliviero and Wu, Yabi and Marzari, Nicola and Ceder, Gerbrand},
  year = {2011},
  month = jun,
  volume = {23},
  pages = {2979--2986},
  issn = {0897-4756},
  doi = {10.1021/cm200679y},
  abstract = {We investigated the cathodic and anodic limits of six room-temperature ionic liquids (ILs) formed from a combination of two common cations, 1-butyl-3-methylimidazolium (BMIM) and N,N-propylmethylpyrrolidinium (P13), and three common anions, PF6, BF4, and bis(trifluoromethylsulfonyl)imide (TFSI), using an approach that combines molecular dynamics (MD) simulations and density functional theory (DFT) calculations. All interion interactions were taken into account by explicitly modeling the entire liquid structure using classical MD, followed by DFT computations of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies. The relative cathodic and anodic limits of BMIM PF6, BMIM BF4, BMIM TFSI, and P13 TFSI obtained from our approach are in fairly good agreement with existing experimental data. From our DFT calculations, we also obtained the cation- and anion-projected density of states (DOS), which provide information on the likely species contributing to reductive and oxidative decomposition. Our predictions support Howlett et al.'s earlier finding1 that the TFSI anion is less stable than the P13 cation against reduction. In addition, our results provide surprising evidence of possible cation anodic instability; we predict the aromatic BMIM cation to be less stable against oxidation than the respective anions in BMIM PF6 and BMIM BF4, and the P13 cation to be less stable against oxidation than the PF6 anion in P13 PF6. We also present a comparison of the predictions of our approach with that of simpler approximations based on in vacuo or polarizable continuum model calculations.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/N352UABR/2011 - Ong et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {11}
}

@phdthesis{ongFirstPrinciplesDesign2011,
  title = {First {{Principles Design}} and {{Investigation}} of {{Lithium}}-{{Ion Battery Cathodes}} and {{Electrolytes}}},
  author = {Ong, Shyue Ping},
  year = {2011},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/YPJMS55H/2011 - Ong - Building.pdf},
  school = {Massachusetts Institute of Technology}
}

@article{ongInvestigationEffectFunctional2010,
  title = {Investigation of the {{Effect}} of {{Functional Group Substitutions}} on the {{Gas}}-{{Phase Electron Affinities}} and {{Ionization Energies}} of {{Room}}-{{Temperature Ionic Liquids Ions}} Using {{Density Functional Theory}}},
  author = {Ong, Shyue Ping and Ceder, Gerbrand},
  year = {2010},
  volume = {55},
  pages = {3804--3811},
  issn = {00134686},
  doi = {10.1016/j.electacta.2010.01.091},
  abstract = {The cathodic and anodic stabilities of room-temperature ionic liquids (ILs) are important factors in their applications in electrochemical devices. In this work, we investigated the electron affinities of cations and ionization energies of anions for ionic liquids by density functional theory (DFT) calculations at the B3LYP/6-311+G(2d,p)//B3LYP/6-31+G(d) level. Over 200 unique cations and anions, formed from a set of six base cation structures, three base anion structures, and seven functional groups, were investigated.We find the trends in calculated EAs of alkylated cations and IEs of alkylated anions to be in good agreement with observed experimental trends in relative cathodic and anodic stabilities of various ILs. In addition, we also investigated the effect that functional group substitution at distinct positions in the ions have on the EA of the 1,2,3-trimethylimidazolium cation and the IE of the PF5CF3 anion. The overall impact on the EA or IE can be explained by the known electron-donating and electron-withdrawing inductive and resonance effects of the attached functional group, and the relative strength of the effect depends on the substitution position.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/XIQP4YR5/2010 - Ong, Ceder - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta},
  keywords = {Density functional theory,Electrochemical stability,Electron affinities,Functional group,Ionic liquids,Ionization energies},
  number = {11}
}

@article{ongLiFeO22008,
  title = {{{Li}}-{{Fe}}-{{P}}-{{O2 Phase Diagram}} from {{First Principles Calculations}}},
  author = {Ong, Shyue Ping and Wang, Lei and Kang, Byoungwoo and Ceder, Gerbrand},
  year = {2008},
  month = mar,
  volume = {20},
  pages = {1798--1807},
  issn = {0897-4756},
  doi = {10.1021/cm702327g},
  abstract = {We present an efficient way to calculate the phase diagram of the quaternary Li-Fe-P-O2 system using ab initio methods. The ground-state energies of all known compounds in the Li-Fe-P-O2 system were calculated using the generalized gradient approximation (GGA) approximation to density functional theory (DFT) and the DFT+U extension to it. Considering only the entropy of gaseous phases, the phase diagram was constructed as a function of oxidation conditions, with the oxygen chemical potential, {$\mu$}O2, capturing both temperature and oxygen partial pressure dependence. A modified Ellingham diagram was also developed by incorporating the experimental entropy data of gaseous phases. The phase diagram shows LiFePO4 to be stable over a wide range of oxidation environments, being the first Fe2+-containing phase to appear upon reduction at {$\mu$}O2 = -11.52 eV and the last of the Fe-containing phosphates to be reduced at {$\mu$}O2 = -16.74 eV. Lower {$\mu$}O2 represents more reducing conditions, which generally correspond to higher t...},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/VRXB6F6D/2008 - Ong et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {5},
  pmid = {17362112}
}

@article{ongLowHolePolaron2012,
  title = {Low Hole Polaron Migration Barrier in Lithium Peroxide},
  author = {Ong, Shyue Ping and Mo, Yifei and Ceder, Gerbrand},
  year = {2012},
  month = feb,
  volume = {85},
  pages = {2--5},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.85.081105},
  abstract = {We present computational evidence of polaronic hole trapping and migration in lithium peroxide (Li2O2), a material of interest in lithium-air batteries.We find that the hole forms in the {$\pi$} {${_\ast}$} antibonding molecular orbitals of the peroxide (O2- 2 ) anion, and that this trapped hole induces significant local lattice distortion, forming a polaron. Our study finds migration barriers for the free polaron to be between 68 and 152 meV, depending on the hopping direction. This low barrier suggests that this material might not be as insulating as previously assumed, provided that the formation of carriers can be achieved. One transport limitation may arise from lithium vacancies, which we find to strongly bind to the polaron. This result, in combination with previous experimental results, suggests that electronic conductivity in this material is likely to be determined by vacancy diffusion.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/TPSI9ER6/2012 - Ong, Mo, Ceder - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {8}
}

@article{ongMaterialsApplicationProgramming2015,
  title = {The {{Materials Application Programming Interface}} ({{API}}): {{A}} Simple, Flexible and Efficient {{API}} for Materials Data Based on {{REpresentational State Transfer}} ({{REST}}) Principles},
  author = {Ong, Shyue Ping and Cholia, Shreyas and Jain, Anubhav and Brafman, Miriam and Gunter, Dan and Ceder, Gerbrand and a. Persson, Kristin},
  year = {2015},
  month = feb,
  volume = {97},
  pages = {209--215},
  issn = {09270256},
  doi = {10.1016/j.commatsci.2014.10.037},
  abstract = {In this paper, we describe the Materials Application Programming Interface (API), a simple, flexible and efficient interface to programmatically query and interact with the Materials Project database based on the REpresentational State Transfer (REST) pattern for the web. Since its creation in Aug 2012, the Materials API has been the Materials Project's de facto platform for data access, supporting not only the Materials Project's many collaborative efforts but also enabling new applications and analyses. We will highlight some of these analyses enabled by the Materials API, particularly those requiring consolidation of data on a large number of materials, such as data mining of structural and property trends, and generation of phase diagrams. We will conclude with a discussion of the role of the API in building a community that is developing novel applications and analyses based on Materials Project data.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/HVPXGNE7/2015 - Ong et al. - Computational Materials Science(2).pdf},
  journal = {Computational Materials Science},
  keywords = {corresponding}
}

@book{ongMaterialsProject2011,
  title = {The {{Materials Project}}},
  author = {Ong, Shyue Ping and Jain, Anubhav and Hautier, Geoffroy and Kocher, Michael and Cholia, Shreyas and Gunter, Dan and Bailey, David and Skinner, David and Persson, Kristin A and Ceder, Gerbrand},
  year = {2011},
  copyright = {All rights reserved}
}

@article{ongPhaseStabilityElectrochemical2013,
  title = {Phase Stability, Electrochemical Stability and Ionic Conductivity of the {{Li10}}{$\pm$}{{1MP2X12}} ({{M}} = {{Ge}}, {{Si}}, {{Sn}}, {{Al}} or {{P}}, and {{X}} = {{O}}, {{S}} or {{Se}}) Family of Superionic Conductors},
  author = {Ong, Shyue Ping and Mo, Yifei and Richards, William Davidson and Miara, Lincoln and Lee, Hyo Sug and Ceder, Gerbrand},
  year = {2013},
  volume = {6},
  pages = {148},
  issn = {1754-5692},
  doi = {10.1039/c2ee23355j},
  abstract = {We present an investigation of the phase stability, electrochemical stability and Li+ conductivity in the Li10MP2X12 (M = Ge, Si, Sn, Al or P, and X = O, S or Se) family of superionic conductors. The Li10GeP2S12 (LGPS) superionic conductor has the highest Li+ conductivity reported to date, with excellent electrochemical performance demonstrated in a Li-ion rechargeable battery. Our results show that isovalent cation substitutions of Ge4+ have a small effect on the relevant intrinsic properties, with Li10SiP2S12 and Li10SnP2S12 having similar phase stability, electrochemical stability and Li+ conductivity as LGPS. Aliovalent cation substitutions (M = Al or P) with compensating changes in Li+ concentration also have a small effect on the Li+ conductivity in this structure. Anion substitutions, however, have a much larger effect on these properties. The oxygen-substituted Li10MP2O12 compounds are in general predicted not to be stable (with equilibrium decomposition energies \textbackslash textgreater 90 meV/atom) and have much lower Li+ conductivities than their sulphide counterparts. The selenium-substituted Li10MP2Se12 compounds, on the other hand, show a marginal improvement in conductivity, but at the expense of reduced electrochemical stability. We also studied the effect of lattice parameter changes on the Li+ conductivity and found the same asymmetry in behavior between increases and decreases in the lattice parameters, i.e., decreases in the lattice parameters lower the Li+ conductivity significantly, while increases in the lattice parameters increase the Li+ conductivity only marginally. Based on these results, we conclude that the size of the S2- is near optimal for Li+ conduction in this structural framework.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/BCVGFX2P/Ong et al. - 2013 - Phase stability, electrochemical stability and ion.pdf},
  journal = {Energy \& Environmental Science},
  number = {1}
}

@article{ongPythonMaterialsGenomics2013,
  title = {Python {{Materials Genomics}} (Pymatgen): {{A}} Robust, Open-Source Python Library for Materials Analysis},
  author = {Ong, Shyue Ping and Richards, William Davidson and Jain, Anubhav and Hautier, Geoffroy and Kocher, Michael and Cholia, Shreyas and Gunter, Dan and Chevrier, Vincent L. and Persson, Kristin A. and Ceder, Gerbrand},
  year = {2013},
  month = feb,
  volume = {68},
  pages = {314--319},
  issn = {09270256},
  doi = {10.1016/j.commatsci.2012.10.028},
  abstract