text:
semilocal functionals predicting -Sn to be a metal, whereas experimentally it is a zero-gap semiconductor. The HSE functional yields the correct electronic band structure resulting in qualitatively correct phonon-dispersion relations for all four solids. Quantitatively, the phonon frequencies are slightly overestimated using HSE, in particular for the lighter elements C and Si. Our results are compared to previously reported theoretical findings.},
  file = {/Users/shyue/Zotero/storage/YL5X6M24/2009 - Hummer, Harl, Kresse - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {11}
}

@article{hunterNaIonConducting1984,
  title = {Na+-{{Ion Conducting Glasses}}},
  author = {Hunter, C C and Ingram, M D},
  year = {1984},
  volume = {14},
  pages = {31--40},
  file = {/Users/shyue/Zotero/storage/RYGYR9I5/1984 - Hunter, Ingram - Solid State Ionics.pdf},
  journal = {Solid State Ionics}
}

@article{huOriginAdditionalCapacities2013,
  title = {Origin of Additional Capacities in Metal Oxide Lithium-Ion Battery Electrodes.},
  author = {Hu, Yan-Yan and Liu, Zigeng and Nam, Kyung-Wan and Borkiewicz, Olaf J and Cheng, Jun and Hua, Xiao and Dunstan, Matthew T and Yu, Xiqian and Wiaderek, Kamila M and Du, Lin-Shu and Chapman, Karena W and Chupas, Peter J and Yang, Xiao-Qing and Grey, Clare P},
  year = {2013},
  month = nov,
  volume = {12},
  pages = {1130--1136},
  issn = {1476-1122},
  doi = {10.1038/nmat3784},
  abstract = {Metal fluorides/oxides (MFx/MxOy) are promising electrodes for lithium-ion batteries that operate through conversion reactions. These reactions are associated with much higher energy densities than intercalation reactions. The fluorides/oxides also exhibit additional reversible capacity beyond their theoretical capacity through mechanisms that are still poorly understood, in part owing to the difficulty in characterizing structure at the nanoscale, particularly at buried interfaces. This study employs high-resolution multinuclear/multidimensional solid-state NMR techniques, with in situ synchrotron-based techniques, to study the prototype conversion material RuO2. The experiments, together with theoretical calculations, show that a major contribution to the extra capacity in this system is due to the generation of LiOH and its subsequent reversible reaction with Li to form Li2O and LiH. The research demonstrates a protocol for studying the structure and spatial proximities of nanostructures formed in this system, including the amorphous solid electrolyte interphase that grows on battery electrodes.},
  file = {/Users/shyue/Zotero/storage/IT37KQHW/2013 - Hu et al. - Nature materials.pdf},
  journal = {Nature materials},
  number = {12},
  pmid = {24185759}
}

@article{huoSemisupervisedMachinelearningClassification2019,
  title = {Semi-Supervised Machine-Learning Classification of Materials Synthesis Procedures},
  author = {Huo, Haoyan and Rong, Ziqin and Kononova, Olga and Sun, Wenhao and Botari, Tiago and He, Tanjin and Tshitoyan, Vahe and Ceder, Gerbrand},
  year = {2019},
  month = jul,
  volume = {5},
  pages = {62},
  issn = {2057-3960},
  doi = {10.1038/s41524-019-0204-1},
  abstract = {Digitizing large collections of scientific literature can enable new informatics approaches for scientific analysis and meta-analysis. However, most content in the scientific literature is locked-up in written natural language, which is difficult to parse into databases using explicitly hard-coded classification rules. In this work, we demonstrate a semi-supervised machine-learning method to classify inorganic materials synthesis procedures from written natural language. Without any human input, latent Dirichlet allocation can cluster keywords into topics corresponding to specific experimental materials synthesis steps, such as ``grinding'' and ``heating'', ``dissolving'' and ``centrifuging'', etc. Guided by a modest amount of annotation, a random forest classifier can then associate these steps with different categories of materials synthesis, such as solid-state or hydrothermal synthesis. Finally, we show that a Markov chain representation of the order of experimental steps accurately reconstructs a flowchart of possible synthesis procedures. Our machine-learning approach enables a scalable approach to unlock the large amount of inorganic materials synthesis information from the literature and to process it into a standardized, machine-readable database.},
  copyright = {2019 The Author(s)},
  journal = {npj Computational Materials},
  language = {En},
  number = {1}
}

@article{hwangInvestigatingReversibilityStructural2015,
  title = {Investigating the {{Reversibility}} of {{Structural Modifications}} of {{Li}} x {{Ni}} y {{Mn}} z {{Co}} 1\textendash{} y \textendash{} z {{O}} 2 {{Cathode Materials}} during {{Initial Charge}}/{{Discharge}}, at {{Multiple Length Scales}}},
  author = {Hwang, Sooyeon and Kim, Seung Min and Bak, Seong-Min and Chung, Kyung Yoon and Chang, Wonyoung},
  year = {2015},
  month = sep,
  volume = {27},
  pages = {6044--6052},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b02457},
  file = {/Users/shyue/Zotero/storage/NC6R3XIA/2015 - Hwang et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {17}
}

@article{hyUnderstandingRoleNi2014,
  title = {Understanding the {{Role}} of {{Ni}} in {{Stabilizing}} the {{Lithium}}-{{Rich High}}-{{Capacity Cathode Material Li}}[{{Ni}} x {{Li}} (1\textendash 2 x )/3 {{Mn}} (2\textendash{} x )/3 ]{{O}} 2 (0 {$\leq$} x {$\leq$} 0.5)},
  author = {Hy, Sunny and Cheng, Ju-hsiang and Liu, Jyong-yue and Pan, Chun-jern and Rick, John and Lee, Jyh-fu and Chen, Jin-ming and Hwang, Bing Joe},
  year = {2014},
  month = dec,
  volume = {2},
  pages = {141211150528003},
  issn = {0897-4756},
  doi = {10.1021/cm501664y},
  file = {/Users/shyue/Zotero/storage/CUXILTGH/2014 - Hy et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {Di}
}

@article{iguchiConductionLaCoO3Smallpolaron1996,
  title = {Conduction in {{LaCoO3}} by Small-Polaron Hopping below Room Temperature.},
  author = {Iguchi, E and Ueda, K and Jung, Wh},
  year = {1996},
  month = dec,
  volume = {54},
  pages = {17431--17437},
  issn = {0163-1829},
  abstract = {In order to study the electrical transport of holes in LaCoO3 , the bulk conductivities and dielectric properties in a polycrystalline specimen were investigated. The bulk conduction was separated from others by complexplane impedance analysis. At high temperatures, i.e., T.170 K, the activation energy required for bulk conduction is 0.34 eV, while that required for dielectric relaxation is 0.25 eV, and the spectral intensity of the relaxation peak is thermally activated with an energy of 0.097 eV. This is consistent with a polaronic picture in which the bulk conduction involves the excitation of carriers through the band gap, Eg , between the two energy states participating in the electrical transport; in such a picture the hopping process of the holes in the lower-energy states has a hopping energy WH , and the temperature dependence of the bulk conduction is proportional to exp[2(WH1Eg/2)/kBT]/T. The present experiment obtained these energies independently, i.e., (WH1Eg/2)\textbackslash textgreater0.35 eV, Eg/2\textbackslash textgreater0.097 eV, and WH\textbackslash textgreater0.25 eV. At low temperatures, i.e., T,170 K, the non-Arrhenius regime is observed, which might be interpreted as a usual crossover from a thermally activated process to a tunnel-hopping process.},
  file = {/Users/shyue/Zotero/storage/UFLABKQB/1996 - Iguchi, Ueda, Jung - Physical review. B, Condensed matter.pdf},
  journal = {Physical review. B, Condensed matter},
  number = {24},
  pmid = {9985867}
}

@article{ilicTailoringHightemperatureRadiation2016,
  title = {Tailoring High-Temperature Radiation and the Resurrection of the Incandescent Source},
  author = {Ilic, Ognjen and Bermel, Peter and Chen, Gang and Joannopoulos, John D and Celanovic, Ivan and Solja{\v c}i{\'c}, Marin},
  year = {2016},
  month = jan,
  pages = {1--21},
  issn = {1748-3387},
  doi = {10.1038/nnano.2015.309},
  abstract = {In solar cells, the mismatch between the Sun's emission spectrum and the cells' absorption profile limits the efficiency of such devices 1 , while in incandescent light bulbs, most of the energy is lost as heat 2 . One way to avoid the waste of a large fraction of the radiation emitted from hot objects is to tailor the thermal emission spectrum according to the desired application. This strategy has been successfully applied to photonic-crystal emit- ters at moderate temperatures 3\textendash 8 , but is exceedingly difficult for hot emitters (\textbackslash textgreater1,000 K) 9\textendash 14 . Here, we show that a plain incandes- cent tungsten filament (3,000 K) surrounded by a cold-side nano- photonic interference system optimized to reflect infrared light and transmit visible light for a wide range of angles could become a light source that reaches luminous efficiencies ({$\sim$}40\%) surpassing existing lighting technologies, and nearing a limit for lighting applications. We experimentally demonstrate a proof-of-principle incandescent emitter with efficiency approach- ing that of commercial fluorescent or light-emitting diode bulbs, but with exceptional reproduction of colours and scalable power. The ability to tailor the emission spectrum of high-temperature sources may find applications in thermophotovoltaic energy conversion 15\textendash 18 and lighting.},
  file = {/Users/shyue/Zotero/storage/AAJYWHEQ/2016 - Ilic et al. - Nature Nanotechnology.pdf},
  journal = {Nature Nanotechnology},
  number = {January}
}

@book{ImanishwaterstableElectrolyteEC10,
  title = {Imanish-Waterstable Electrolyte-{{EC10}}},
  file = {/Users/shyue/Zotero/storage/B8SFVXYC/Unknown - Unknown - Unknown.docx}
}

@article{inagumaHighIonicConductivity1993,
  title = {High {{Ionic Conductivity}} in {{Lithium Lanthanum Titanate}}},
  author = {Inaguma, Yoshiyuki and Liquan, Chen and Itoh, Mitsuru and Nakamura, Tetsuro},
  year = {1993},
  volume = {86},
  pages = {689--693},
  file = {/Users/shyue/Zotero/storage/4ALRRB2J/1993 - Inaguma et al. - Solid State Communications.pdf},
  journal = {Solid State Communications},
  number = {10}
}

@article{inagumaInfluencesCarrierConcentration1996,
  title = {Influences of Carrier Concentration and Site Percolation on Lithium Ion Conductivity in Perovskite-Type Oxides},
  author = {Inaguma, Yoshiyuki and Itoh, Mitsuru},
  year = {1996},
  volume = {86-88},
  pages = {257--260},
  issn = {01672738},
  doi = {10.1016/0167-2738(96)00100-2},
  abstract = {The influence of carrier (lithium and vacancy) concentration on the lithium ion conductivity in perovskite-type oxides La2/3-xLi3x???1/32xTiO3 and yLa0.5Na0.5TiO3-(1 - y)La0.55Li0.35???0.1TiO3 solid solutions has been investigated from the view of percolation theory. Consequently, the ratio of lithium to vacancy concentration and site percolation were found to be predominant factors in lithium ion conductivity of perovskite-type oxides.},
  file = {/Users/shyue/Zotero/storage/AKDAIKNX/1996 - Inaguma, Itoh - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {Carrier concentration,Lithium ion conductivity,Perovskite-type oxide,Site percolation}
}

@article{iordanovaChargeTransportMetal2005,
  title = {Charge Transport in Metal Oxides: A Theoretical Study of Hematite Alpha-{{Fe2O3}}.},
  author = {Iordanova, N and Dupuis, M and Rosso, K M},
  year = {2005},
  month = apr,
  volume = {122},
  pages = {144305},
  issn = {0021-9606},
  doi = {10.1063/1.1869492},
  abstract = {Transport of conduction electrons and holes through the lattice of alpha-Fe(2)O(3) (hematite) is modeled as a valence alternation of iron cations using ab initio electronic structure calculations and electron transfer theory. Experimental studies have shown that the conductivity along the (001) basal plane is four orders of magnitude larger than the conductivity along the [001] direction. In the context of the small polaron model, a cluster approach was used to compute quantities controlling the mobility of localized electrons and holes, i.e., the reorganization energy and the electronic coupling matrix element that enter Marcus' theory. The calculation of the electronic coupling followed the generalized Mulliken-Hush approach using the complete active space self-consistent field method. Our findings demonstrate an approximately three orders of magnitude anisotropy in both electron and hole mobility between directions perpendicular and parallel to the c axis, in good accord with experimental data. The anisotropy arises from the slowness of both electron and hole mobilities across basal oxygen planes relative to that within iron bilayers between basal oxygen planes. Interestingly, for elementary reaction steps along either of the directions considered, there is only less than one order of magnitude difference in mobility between electrons and holes, in contrast to accepted classical arguments. Our findings indicate that the most important quantity underlying mobility differences is the electronic coupling, albeit the reorganization energy contributes as well. The large values computed for the electronic coupling suggest that charge transport reactions in hematite are adiabatic in nature. The electronic coupling is found to depend on both the superexchange interaction through the bridging oxygen atoms and the d-shell electron spin coupling within the Fe-Fe donor-acceptor pair, while the reorganization energy is essentially independent of the electron spin coupling.},
  file = {/Users/shyue/Zotero/storage/I62RI86X/2005 - Iordanova, Dupuis, Rosso - Journal of Chemical Physics(2).pdf},
  journal = {Journal of Chemical Physics},
  number = {14},
  pmid = {15847520}
}

@article{iordanovaTheoreticalCharacterizationCharge2005,
  title = {Theoretical Characterization of Charge Transport in Chromia (Alpha-{{Cr2O3}}).},
  author = {Iordanova, N and Dupuis, M and Rosso, K M},
  year = {2005},
  month = aug,
  volume = {123},
  pages = {074710},
  issn = {0021-9606},
  doi = {10.1063/1.2007607},
  abstract = {Transport of conduction electrons and holes through the lattice of alpha-Cr2O3 (chromia) is modeled as a valence alternation of chromium cations using ab initio electronic structure calculations and electron-transfer theory. In the context of the small polaron model, a cluster approach was used to compute quantities controlling the mobility of localized electrons and holes, i.e., the reorganization energy and the electronic coupling matrix element that enter Marcus' theory. The calculation of the electronic coupling followed the generalized Mulliken-Hush approach using the complete active space self-consistent-field (CASSCF) method and the quasidiabatic method. Our findings indicate that hole mobility is more than three orders of magnitude larger than electron mobility in both (001) and [001] lattice directions. The difference arises mainly from the larger internal reorganization energy calculated for electron-transport relative to hole-transport processes while electronic couplings have similar magnitudes. The much larger hole mobility versus electron mobility in alpha-Cr2O3 is in contrast to similar hole and electron mobilities in hematite alpha-Fe2O3 previously calculated. Our calculations also indicate that the electronic coupling for all charge-transfer processes of interest is smaller than for the corresponding processes in hematite. This variation is attributed to the weaker interaction between the metal 3d states and the O(2p) states in chromia than in hematite, leading to a smaller overlap between the charge-transfer donor and acceptor wave functions and smaller superexchange coupling in chromia. Nevertheless, the weaker coupling in chromia is still sufficiently large to suggest that charge-transport processes in chromia are adiabatic in nature. The electronic coupling is found to depend on both the superexchange interaction through the bridging oxygen atoms and the d-shell electron-spin coupling within the Cr-Cr donor-acceptor pair, while the reorganization energy is essentially independent of the electron-spin coupling.},
  file = {/Users/shyue/Zotero/storage/HYDV7IV6/2005 - Iordanova, Dupuis, Rosso - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  number = {7},
  pmid = {16229613}
}

@article{iriyamaNewKindAllsolidstate2006,
  title = {A New Kind of All-Solid-State Thin-Film-Type Lithium-Ion Battery Developed by Applying a {{D}}.{{C}}. High Voltage},
  author = {Iriyama, Yasutoshi and Yada, Chihiro and Abe, Takeshi and Ogumi, Zempachi and Kikuchi, Kenji},
  year = {2006},
  month = aug,
  volume = {8},
  pages = {1287--1291},
  issn = {13882481},
  doi = {10.1016/j.elecom.2006.03.003},
  file = {/Users/shyue/Zotero/storage/52SPHCI4/2006 - Iriyama et al. - Electrochemistry Communications.pdf},
  journal = {Electrochemistry Communications},
  keywords = {all-solid-state rechargeable lithium battery,interface,solid electrolyte,thin-film battery},
  number = {8}
}

@article{isaacsRelatingTrendsFirstPrinciples2011,
  title = {Relating {{Trends}} in {{First}}-{{Principles Electronic Structure}} and {{Open}}-{{Circuit Voltage}} in {{Organic Photovoltaics}}},
  author = {Isaacs, EB and Sharifzadeh, Sahar and Ma, Biwu},
  year = {2011},
  volume = {2},
  pages = {2531--2537},
  journal = {J. Phys. Chem. Letters}
}

@article{isayevUniversalFragmentDescriptors2016,
  title = {Universal {{Fragment Descriptors}} for {{Predicting Electronic Properties}} of {{Inorganic Crystals}}},
  author = {Isayev, Olexandr and Oses, Corey and Toher, Cormac and Gossett, Eric and Curtarolo, Stefano and Tropsha, Alexander},
  year = {2016},
  volume = {8},
  pages = {1--12},
  issn = {2041-1723},
  doi = {10.1038/ncomms15679},
  abstract = {Historically, materials discovery has been driven by a laborious trial-and-error process. The growth of materials databases and emerging informatics approaches finally offer the opportunity to transform this practice into data- and knowledge-driven rational design. By using data from the AFLOW repository for high-throughput ab-initio calculations, we have generated Quantitative Materials Structure-Property Relationship (QMSPR) models to predict eight critical electronic and thermomechanical materials properties, such as the metal/insulator classification, band gap energy, bulk and shear moduli, Debye temperature, and heat capacity. The prediction accuracy obtained with these QMSPR models approaches training data for virtually any stoichiometric inorganic crystalline material. The success and universality of these models is attributed to the construction of new materials descriptors\textemdash referred to as the universal Property-Labeled Materials Fragments (PLMF). The representation requires only minimal structural input and affords straightforward model interpretation in terms of simple heuristic design rules that guide rational materials design. This study demonstrates the power of materials informatics to dramatically accelerate the search for new materials.},
  file = {/Users/shyue/Zotero/storage/DG55AILU/2016 - Isayev et al. - Nature Communications.pdf},
  journal = {Nature Communications}
}

@article{ishikawaPureIonicLiquid2006,
  title = {Pure Ionic Liquid Electrolytes Compatible with a Graphitized Carbon Negative Electrode in Rechargeable Lithium-Ion Batteries},
  author = {Ishikawa, Masashi and Sugimoto, Toshinori and Kikuta, Manabu and Ishiko, Eriko and Kono, Michiyuki},
  year = {2006},
  volume = {162},
  pages = {658--662},
  doi = {10.1016/j.jpowsour.2006.02.077},
  file = {/Users/shyue/Zotero/storage/VMBF6C7T/2006 - Ishikawa et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {cycleability,graphite negative electrode,ionic liquid,li-ion battery}
}

@article{islamAtomicscaleInvestigationDefects2005,
  title = {Atomic-Scale Investigation of Defects, Dopants, and Lithium Transport in the {{LiFePO4}} Olivine-Type Battery Material},
  author = {Islam, M Saiful and Driscoll, Daniel J and Fisher, Craig A J and Slater, Peter R},
  year = {2005},
  volume = {17},
  pages = {5085--5092},
  issn = {08974756},
  doi = {10.1021/cm050999v},
  abstract = {Key issues relating to intrinsic defects, dopant incorporation, and lithium ion migration in the LiFePO4 electrode material have been investigated using well-established atomistic modeling techniques. Our simulation model shows good reproduction of the observed olivine-type structure of LiFePO4. The most favorable intrinsic defect is the Li-Fe "anti-site" pair in which a Li ion (on the M1 site) and an Fe ion (on the M2 site) are interchanged. This type of anti-site defect or "intersite exchange" has been observed in olivine silicates. The lowest Li migration energy is found for the pathway along the [010] channel, with a nonlinear, curved trajectory between adjacent Li sites. Trends in dopant substitution energetics of a range of cations with charges varying from +2 to +5 are also examined. Low favorable energies are found only for divalent dopants on the Fe site (such as Mn), which is in accord with experimental work. Our results suggest that, on energetic grounds, LiFePO4 is not tolerant to aliovalent doping (e.g., Al, Ga, Zr, Ti, Nb, Ta) on either Li (M1) or Fe (M2) sites.},
  file = {/Users/shyue/Zotero/storage/VWS3NW7A/2005 - Islam et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {20}
}

@article{islamLithiumSodiumBattery2013,
  title = {Lithium and Sodium Battery Cathode Materials: Computational Insights into Voltage, Diffusion and Nanostructural Properties.},
  author = {Islam, M Saiful and Fisher, Craig a J},
  year = {2013},
  month = nov,
  issn = {1460-4744},
  doi = {10.1039/c3cs60199d},
  abstract = {Energy storage technologies are critical in addressing the global challenge of clean sustainable energy. Major advances in rechargeable batteries for portable electronics, electric vehicles and large-scale grid storage will depend on the discovery and exploitation of new high performance materials, which requires a greater fundamental understanding of their properties on the atomic and nanoscopic scales. This review describes some of the exciting progress being made in this area through use of computer simulation techniques, focusing primarily on positive electrode (cathode) materials for lithium-ion batteries, but also including a timely overview of the growing area of new cathode materials for sodium-ion batteries. In general, two main types of technique have been employed, namely electronic structure methods based on density functional theory, and atomistic potentials-based methods. A major theme of much computational work has been the significant synergy with experimental studies. The scope of contemporary work is highlighted by studies of a broad range of topical materials encompassing layered, spinel and polyanionic framework compounds such as LiCoO2, LiMn2O4 and LiFePO4 respectively. Fundamental features important to cathode performance are examined, including voltage trends, ion diffusion paths and dimensionalities, intrinsic defect chemistry, and surface properties of nanostructures.},
  file = {/Users/shyue/Zotero/storage/9SWBJ76V/2013 - Islam, Fisher - Chemical Society reviews.pdf},
  journal = {Chemical Society reviews},
  pmid = {24202440}
}

@article{ivanov-shitzComputerSimulationSuperionic2007,
  title = {Computer Simulation of Superionic Conductors: {{II}}. {{Cationic}} Conductors. {{Review}}},
  author = {{Ivanov-Shitz}, a. K.},
  year = {2007},
  month = mar,
  volume = {52},
  pages = {302--315},
  issn = {1063-7745},
  doi = {10.1134/S1063774507020241},
  abstract = {The state of the art of the molecular-dynamics simulation of superionic conductors is reviewed. The main studies devoted to the structural, dynamic, and transport properties of the basic classes of solid electrolytes with conductivity via silver, copper, lithium, sodium, and hydrogen cations are considered. The premelting effect in ionic crystals is discussed.},
  file = {/Users/shyue/Zotero/storage/SF8GB3Y3/2007 - Ivanov-Shitz - Crystallography Reports(2).pdf},
  journal = {Crystallography Reports},
  number = {2}
}

@article{ivanov-shitzComputerSimulationSuperionic2007a,
  title = {Computer Simulation of Superionic Conductors: {{I}}. {{Anionic}} Conductors: {{Review}}},
  author = {{Ivanov-Shitz}, a. K.},
  year = {2007},
  month = feb,
  volume = {52},
  pages = {129--140},
  issn = {1063-7745},
  doi = {10.1134/S1063774507010154},
  abstract = {The state of the art of the molecular dynamics simulation of superionic conductors is reviewed. The main studies devoted to the structural, dynamic, and transport properties of the basic classes of solid electrolytes with a conductivity via fluorine, chlorine, and oxygen anions are considered.},
  file = {/Users/shyue/Zotero/storage/HCZB939U/2007 - Ivanov-Shitz - Crystallography Reports.pdf},
  journal = {Crystallography Reports},
  number = {1}
}

@article{izgorodinaBetterUnderstandingDelocalized2007,
  title = {Towards a Better Understanding of 'delocalized Charge' in Ionic Liquid Anions},
  author = {Izgorodina, EI and Forsyth, M and Macfarlane, DR},
  year = {2007},
  volume = {60},
  pages = {15--20},
  file = {/Users/shyue/Zotero/storage/ATZEEWG7/2007 - Izgorodina, Forsyth, Macfarlane - Australian journal of chemistry.pdf},
  journal = {Australian journal of chemistry}
}

@article{izgorodinaComponentsDielectricConstants2009,
  title = {On the Components of the Dielectric Constants of Ionic Liquids: Ionic Polarization?},
  author = {Izgorodina, Ekaterina I. and Forsythb, Maria and MacFarlane, Douglas R.},
  year = {2009},
  volume = {11},
  pages = {2452--2458},
  doi = {10.1039/b815835e},
  file = {/Users/shyue/Zotero/storage/T2L2V7Y7/2009 - Izgorodina, Forsythb, MacFarlane - Physical Chemistry Chemical Physics.pdf},
  journal = {Physical Chemistry Chemical Physics}
}

@article{izgorodinaIonpairBindingEnergies2009,
  title = {Ion-Pair Binding Energies of Ionic Liquids: Can {{DFT}} Compete with Ab Initio-Based Methods?},
  author = {Izgorodina, Ekaterina I and Bernard, Uditha L and MacFarlane, Douglas R},
  year = {2009},
  month = jun,
  volume = {113},
  pages = {7064--72},
  issn = {1520-5215},
  doi = {10.1021/jp8107649},
  file = {/Users/shyue/Zotero/storage/KHR8GGMY/2009 - Izgorodina, Bernard, MacFarlane - Journal of Physical Chemistry A.pdf},
  journal = {Journal of Physical Chemistry A},
  keywords = {Chemical,Computer Simulation,Ionic Liquids,Ionic Liquids: chemistry,Models,Pyrrolidines,Pyrrolidines: chemistry,Quantum Theory,Thermodynamics},
  number = {25},
  pmid = {19462960}
}

@article{izgorodinaMadelungConstantOrganic2009,
  title = {The {{Madelung Constant}} of {{Organic Salts}}},
  author = {Izgorodina, Ekaterina I. and Bernard, Uditha L. and Dean, Pamela M. and Pringle, Jennifer M. and MacFarlane, Douglas R.},
  year = {2009},
  month = nov,
  volume = {9},
  pages = {4834--4839},
  issn = {1528-7483},
  doi = {10.1021/cg900656z},
  journal = {Crystal Growth \& Design},
  number = {11}
}

@article{izgorodinaShouldContemporaryDensity2007,
  title = {Should {{Contemporary Density Functional Theory Methods Be Used}} to {{Study}} the {{Thermodynamics}} of {{Radical Reactions}}?},
  author = {Izgorodina, EI and Brittain, DRB and Hodgson, JL and Krenske, EH and Lin, CY and Namazian, M and Coote, ML},
  year = {2007},
  volume = {111},
  pages = {10754--10768},
  file = {/Users/shyue/Zotero/storage/CK2BXTGL/2007 - Izgorodina et al. - Journal of Physical Chemistry A.pdf},
  journal = {Journal of Physical Chemistry A}
}

@article{izvekovCarParrinelloMolecularDynamics2002,
  title = {Car-{{Parrinello}} Molecular Dynamics Simulation of Liquid Water: {{New}} Results},
  author = {Izvekov, Sergei and a. Voth, Gregory},
  year = {2002},
  volume = {116},
  pages = {10372--10376},
  issn = {00219606},
  doi = {10.1063/1.1473659},
  file = {/Users/shyue/Zotero/storage/VSLLRZ5U/2002 - Izvekov, Voth - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  number = {23}
}

@article{izvekovEffectiveForceFields2004,
  title = {Effective Force Fields for Condensed Phase Systems from Ab Initio Molecular Dynamics Simulation: A New Method for Force-Matching.},
  author = {Izvekov, Sergei and Parrinello, Michele and Burnham, Christian J and a Voth, Gregory},
  year = {2004},
  month = jun,
  volume = {120},
  pages = {10896--913},
  issn = {0021-9606},
  doi = {10.1063/1.1739396},
  abstract = {A novel least-squares fitting approach is presented to obtain classical force fields from trajectory and force databases produced by ab initio (e.g., Car-Parrinello) molecular dynamics (MD) simulations. The method was applied to derive effective nonpolarizable three-site force fields for liquid water at ambient conditions from Car-Parrinello MD simulations in the Becke-Lee-Yang-Parr approximation to the electronic density functional theory. The force-matching procedure includes a fit of short-ranged nonbonded forces, bonded forces, and atomic partial charges. The various parameterizations of the water force field differ by an enforced smooth cut-off applied to the short-ranged interaction term. These were obtained by fitting to the trajectory and force data produced by Car-Parrinello MD simulations of systems of 32 and 64 H(2)O molecules. The new water force fields were developed assuming both flexible or rigid molecular geometry. The simulated structural and self-diffusion properties of liquid water using the fitted force fields are in close agreement with those observed in the underlying Car-Parrinello MD simulations. The resulting empirical models compare to experiment much better than many conventional simple point charge (SPC) models. The fitted potential is also shown to combine well with more sophisticated intramolecular potentials. Importantly, the computational cost of the new models is comparable to that for SPC-like potentials.},
  file = {/Users/shyue/Zotero/storage/H6PF7SMT/2004 - Izvekov et al. - The Journal of chemical physics.pdf},
  journal = {The Journal of chemical physics},
  number = {23},
  pmid = {15268120}
}

@article{jacobsenCatalystDesignInterpolation2001,
  title = {Catalyst Design by Interpolation in the Periodic Table: Bimetallic Ammonia Synthesis Catalysts.},
  author = {Jacobsen, C J and Dahl, S and Clausen, B S and Bahn, S and Logadottir, a and N{\o}rskov, J K},
  year = {2001},
  month = aug,
  volume = {123},
  pages = {8404--5},
  issn = {0002-7863},
  file = {/Users/shyue/Zotero/storage/3GVENI6E/2001 - Jacobsen et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {34},
  pmid = {11516293}
}

@article{jacobsMaterialDiscoveryDesign2018,
  title = {Material {{Discovery}} and {{Design Principles}} for {{Stable}}, {{High Activity Perovskite Cathodes}} for {{Solid Oxide Fuel Cells}}},
  author = {Jacobs, Ryan and Mayeshiba, Tam and Booske, John and Morgan, Dane},
  year = {2018},
  month = jan,
  volume = {1702708},
  pages = {1702708},
  issn = {16146832},
  doi = {10.1002/aenm.201702708},
  file = {/Users/shyue/Zotero/storage/NLRA8IZU/2018 - Jacobs et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@article{jacobssonUnreactedPbI2DoubleEdged2016,
  title = {Unreacted {{PbI2}} as a {{Double}}-{{Edged Sword}} for {{Enhancing}} the {{Performance}} of {{Perovskite Solar Cells}}},
  author = {Jacobsson, T. Jesper and {Correa-Baena}, Juan Pablo and Halvani Anaraki, Elham and Philippe, Bertrand and Stranks, Samuel D. and Bouduban, Marine E F and Tress, Wolfgang and Schenk, Kurt and Teuscher, Jo??l and Moser, Jacques E. and Rensmo, H??kan and Hagfeldt, Anders},
  year = {2016},
  volume = {138},
  pages = {10331--10343},
  issn = {15205126},
  doi = {10.1021/jacs.6b06320},
  abstract = {Lead halide perovskites have over the last few years attracted considerable interest as photo absorbers in PV-applications with record efficiencies now reaching 22 \%. It has recently been found that not only the composition but also the precise stoichiometry is important for the device performance. Recent reports have, for example, demonstrated small amount of PbI2 in the perovskite films to be beneficial for the overall performance of both the standard perovskite, CH3NH3PbI3, as well as for the mixed perovskites (CH3NH3)x(CH(NH2)2)(1-x)PbBryI(3-y). In this work a broad range of characterization techniques including: X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), photo electron spectroscopy (PES), transient absorption spectroscopy (TAS), UV-VIS, electroluminescence (EL), photoluminescence (PL), and confocal PL-mapping have been used to further understand the importance of remnant PbI2 in perovskite solar cells. Our best devices were over 18 \% efficient, and had in line with previous results a small amount of excess PbI2. For the PbI2-deficient samples, the photocurrent dropped which could be attributed to accumulation of organic species at the grain boundaries, low charge carrier mobility, and decreased electron injection into the TiO2. The PbI2-deficient compositions did, however, also have advantages. The record Voc was as high as 1.20 V and was found in PbI2-deficient samples. This was correlated with high crystal quality, longer charge carrier lifetimes, and high PL yields and was rationalized as a consequence of the dynamics of the perovskite formation. We further found the ion migration to be obstructed in the PbI2-deficient samples which decreased the JV-hysteresis and increased the photo-stability. PbI2-deficient synthesis conditions can thus be used to deposit perovskites with excellent crystal quality but with the downside of grain boundaries enriched in organic species which act as a barrier towards current transport. Exploring ways to tune the synthesis conditions to give the high crystal quality obtained under PbI2-poor condition while maintaining the favorable grain boundary characteristics obtained under PbI2-rich conditions would thus be a strategy towards more efficiency devices.},
  journal = {Journal of the American Chemical Society},
  number = {32},
  pmid = {27437906}
}

@article{jahrmanValencetocoreXrayEmission2020,
  title = {Valence-to-Core {{X}}-Ray Emission Spectroscopy of Vanadium Oxide and Lithiated Vanadyl Phosphate Materials},
  author = {Jahrman, Evan P. and Holden, William M. and Govind, Niranjan and Kas, Joshua J. and Rana, Jatinkumar and Piper, Louis F. J. and Siu, Carrie and Whittingham, M. Stanley and Fister, Timothy T. and Seidler, Gerald T.},
  year = {2020},
  volume = {8},
  pages = {16332--16344},
  issn = {2050-7488, 2050-7496},
  doi = {10.1039/D0TA03620J},
  abstract = {Coupling lab-based XES measurements with computations amenable to solid-state systems revealed the valence band behavior of several vanadium-based electronic materials.           ,                             We report valence-to-core (VTC) X-ray emission spectroscopy (XES) measurements and theoretical calculations of the electrochemical sequence {$\epsilon$}-VOPO               4               , {$\epsilon$}-LiVOPO               4               , {$\epsilon$}-Li               2               VOPO               4               and the reference oxides V               2               O               3               , VO               2               , and V               2               O               5               . In our analysis of these results, we establish a framework for interrogating chemical bonding that is generally applicable to a wide range of systems, including complex, extended inorganic compounds. While this latter regime has garnered less focused application than,               e.g.               , metalloenzymes in many excellent catalysis studies, we show that the technique provides high utility in materials-focused energy storage research. Here, sensitivities to the local atomic structure and hybridization schemes are discussed in detail. Similarly, the effect of lithiation on oxidation, delocalization, and shifts in ligand valence energy levels are all readily apparent in the analyzed results. Finally, the TDDFT projections clearly reveal the directional dependencies of the valence band at each of the vanadium sites. Our results demonstrate laboratory-based X-ray spectroscopy instrumentation is a viable route for attaining well-resolved VTC-XES features for inorganic compounds of 3d transition metals, even for samples of limited quantity or suffering from sensitivity to the atmosphere. The experimental results are in good agreement with results produced by real-space Green's function and time-dependent density functional theory (TDDFT) methods, respectively. Hence, we propose that VTC-XES, when equipped with appropriate theoretical support, can be a valuable complement to X-ray absorption pre-edge features for more detailed characterization of a compound's electronic structure. We expect similar analyses will find application in a broad range of materials chemistry research and provide both fundamental and applied insights.},
  file = {/Users/shyue/Zotero/storage/76IQZ3GJ/Jahrman et al. - 2020 - Valence-to-core X-ray emission spectroscopy of van.pdf},
  journal = {Journal of Materials Chemistry A},
  language = {en},
  number = {32}
}

@article{jaimeHightemperatureThermopowerLa21996,
  title = {High-Temperature Thermopower in {{La2}}/{{3Ca1}}/{{3MnO3}} Films: {{Evidence}} for Polaronic Transport},
  author = {Jaime, M and Salamon, M B and Rubinstein, M and Treece, R E and Horwitz, J S and Chrisey, D B},
  year = {1996},
  volume = {54},
  pages = {914--917},
  abstract = {Thermoelectric power, electrical resistivity, and magnetization experiments, performed in the paramagnetic phase of La2/3Ca1/3MnO3 , provide evidence for polaron-dominated conduction in colossal magnetoresistance materials. At high temperatures, a large, nearly-field-independent difference between the activation energies for resistivity r and thermopower S, a characteristic of Holstein polarons, is observed, and lnr ceases to scale with the magnetization. On approaching T c , both energies become field dependent, indicating that the polarons are magnetically polarized. Below T c , the thermopower follows a law S(H);1/r (H) as in nonsaturated ferromagnetic metals.},
  file = {/Users/shyue/Zotero/storage/4USDRVL5/1996 - Jaime et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {17}
}

@article{jainCommentaryMaterialsProject2013,
  title = {Commentary: {{The Materials Project}}: {{A}} Materials Genome Approach to Accelerating Materials Innovation},
  author = {Jain, Anubhav and Ong, Shyue Ping and Hautier, Geoffroy and Chen, Wei and Richards, William Davidson and Dacek, Stephen and Cholia, Shreyas and Gunter, Dan and Skinner, David and Ceder, Gerbrand and Persson, Kristin A.},
  year = {2013},
  volume = {1},
  pages = {011002},
  issn = {2166532X},
  doi = {10.1063/1.4812323},
  abstract = {Accelerating the discovery of advanced materials is essential for human welfare and sustainable, clean energy. In this paper, we introduce the Materials Project (www.materialsproject.org), a core program of the Materials Genome Initiative that uses high-throughput computing to uncover the properties of all known inorganic materials. This open dataset can be accessed through multiple channels for both interactive exploration and data mining. The Materials Project also seeks to create open-source platforms for developing robust, sophisticated materials analyses. Future efforts will enable users to perform ``rapid-prototyping'' of new materials in silico, and provide researchers with new avenues for cost-effective, data-driven materials design.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/4ZQRCJJV/2013 - Jain et al. - APL Materials(5).pdf},
  journal = {APL Materials},
  number = {1}
}

@article{jainComputationalInvestigationLi9M32012,
  title = {A {{Computational Investigation}} of {{Li9M3}}({{P2O7}})3({{PO4}})2 ({{M}} = {{V}}, {{Mo}}) as {{Cathodes}} for {{Li Ion Batteries}}},
  author = {Jain, Anubhav and Hautier, Geoffroy and Moore, Charles and Kang, Byoungwoo and Lee, Jinhyuk and Chen, Hailong and Twu, Nancy and Ceder, Gerbrand},
  year = {2012},
  volume = {159},
  pages = {A622},
  issn = {00134651},
  doi = {10.1149/2.080205jes},
  abstract = {Cathodes with high energy density and safety are sought to improve the performance of Li ion batteries for electric vehicle and consumer electronics applications. In this study, we examine the properties of the potential new cathodes Li9M3(P2O7)3(PO4)2 for M = V, Mo with density functional theory calculations. These compounds emerged as potentially interesting cathodes from a high-throughput computational search. In this work, we investigate computationally the voltage, volume change, stability, safety, and diffusivity of LixV3(P2O7)3(PO4)2 and find that extracting the final Li in this material will be difficult due to voltage and safety concerns. We suggest the yet-unreported class of compounds LixV3-3yMo3y(P2O7)3(PO4)2 as a potential improvement over the pure V compound. In particular, our computations indicate that y = 2/3 deserves further computational and experimental attention.},
  file = {/Users/shyue/Zotero/storage/S3TATQRI/2012 - Jain et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {5}
}

@book{jainFireworks2011,
  title = {Fireworks},
  author = {Jain, Anubhav},
  year = {2011},
  publisher = {{Materials Project}},
  address = {{Berkeley, CA}},
  abstract = {FireWorks is a code for defining, managing, and executing scientific workflows. It can be used to automate calculations over arbitrary computing resources, including those that have a queueing system. Some features that distinguish FireWorks are the capability to program dynamic workflows and built-in tools for running high-throughput computations at large computing centers.}
}

@article{jainFireWorksDynamicWorkflow2015,
  title = {{{FireWorks}}: A Dynamic Workflow System Designed for High-Throughput Applications},
  author = {Jain, Anubhav and Ong, Shyue Ping and Chen, Wei and Medasani, Bharat and Qu, Xiaohui and Kocher, Michael and Brafman, Miriam and Petretto, Guido and Rignanese, Gian-Marco and Hautier, Geoffroy and Gunter, Daniel and Persson, Kristin A.},
  year = {2015},
  month = dec,
  volume = {27},
  pages = {5037--5059},
  issn = {15320626},
  doi = {10.1002/cpe.3505},
  abstract = {This paper introduces FireWorks, a workflow software for running high-throughput calculation workflows at supercomputing centers. FireWorks has been used to complete over 50 million CPU-hours worth of computational chemistry and materials science calculations at the National Energy Research Supercomputing Center. It has been designed to serve the demanding high-throughput computing needs of these applications, with extensive support for (i) concurrent execution through job packing, (ii) failure detection and correction, (iii) provenance and reporting for long-running projects, (iv) automated duplicate detection, and (v) dynamic workflows (i.e., modifying the workflow graph during runtime). We have found that these features are highly relevant to enabling modern data-driven and high-throughput science applications, and we discuss our implementation strategy that rests on Python and NoSQL databases (MongoDB). Finally, we present performance data and limitations of our approach along with planned future work.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/C3IBNLHU/2015 - Jain et al. - Concurrency and Computation Practice and Experience.pdf},
  journal = {Concurrency and Computation: Practice and Experience},
  number = {17}
}

@article{jainFormationEnthalpiesMixing2011,
  title = {Formation Enthalpies by Mixing {{GGA}} and {{GGA}}+{{U}} Calculations},
  author = {Jain, Anubhav and Hautier, Geoffroy and Ong, Shyue Ping and Moore, Charles J. and Fischer, Christopher C. and Persson, Kristin A. and Ceder, Gerbrand},
  year = {2011},
  month = jul,
  volume = {84},
  pages = {045115},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.84.045115},
  abstract = {Standard approximations to the density functional theory exchange-correlation functional have been extraordinary successful, but calculating formation enthalpies of reactions involving compounds with both localized and delocalized electronic states remains challenging. In this work we examine the shortcomings of the generalized gradient approximation (GGA) and GGA+U in accurately characterizing such difficult reactions. We then outline a methodology that mixes GGA and GGA+U total energies (using known binary formation data for calibration) to more accurately predict formation enthalpies. We demonstrate that for a test set of 49 ternary oxides, our methodology can reduce the mean absolute relative error in calculated formation enthalpies from approximately 7.7\textendash 21\% in GGA+U to under 2\%. As another example we show that neither GGA nor GGA+U alone accurately reproduces the Fe-P-O phase diagram; however, our mixed methodology successfully predicts all known phases as stable by naturally stitching together GGA and GGA+U results. As a final example we demonstrate how our technique can be applied to the calculation of the Li-conversion voltage of LiFeF3. Our results indicate that mixing energies of several functionals represents one avenue to improve the accuracy of total energy computations without affecting the cost of calculation.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/KGDP4B3N/2011 - Jain et al. - Physical Review B(2).pdf},
  journal = {Physical Review B},
  number = {4}
}

@article{jainHighthroughputInfrastructureDensity2011,
  title = {A High-Throughput Infrastructure for Density Functional Theory Calculations},
  author = {Jain, Anubhav and Hautier, Geoffroy and Moore, Charles J. and Ong, Shyue Ping and Fischer, Christopher C and Mueller, Tim and Persson, Kristin A and Ceder, Gerbrand},
  year = {2011},
  month = jun,
  volume = {50},
  pages = {2295--2310},
  issn = {09270256},
  doi = {10.1016/j.commatsci.2011.02.023},
  abstract = {The use of high-throughput density functional theory (DFT) calculations to screen for new materials and conduct fundamental research presents an exciting opportunity for materials science and materials innovation. High-throughput DFT typically involves computations on hundreds, thousands, or tens of thousands of compounds, and such a change of scale requires new calculation and data management methodologies. In this article, we describe aspects of the necessary data infrastructure for such projects to handle data generation and data analysis in a scalable way. We discuss the problem of accurately computing properties of compounds across diverse chemical spaces with a single exchange correlation functional, and demonstrate that errors in the generalized gradient approximation are highly dependent on chemical environment.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/Z26Y7W99/2011 - Jain et al. - Computational Materials Science.pdf},
  journal = {Computational Materials Science},
  number = {8}
}

@article{jainInitioScreeningMetal2010,
  title = {Ab Initio Screening of Metal Sorbents for Elemental Mercury Capture in Syngas Streams},
  author = {Jain, Anubhav and {Seyed-Reihani}, S.-a. and Fischer, Christopher C. and Couling, David J. and Ceder, Gerbrand and Green, William H.},
  year = {2010},
  month = may,
  volume = {65},
  pages = {3025--3033},
  issn = {00092509},
  doi = {10.1016/j.ces.2010.01.024},
  file = {/Users/shyue/Zotero/storage/LZ62QI63/2010 - Jain et al. - Chemical Engineering Science.pdf},
  journal = {Chemical Engineering Science},
  keywords = {Coal gasification,computational chemistry,Energy,Gases,Mercury,Thermodynamics process},
  number = {10}
}

@incollection{jainMaterialsProjectAccelerating2018,
  title = {The {{Materials Project}}: {{Accelerating Materials Design Through Theory}}-{{Driven Data}} and {{Tools}}},
  booktitle = {Handbook of {{Materials Modeling}}},
  author = {Jain, Anubhav and Montoya, Joseph and Dwaraknath, Shyam and Zimmermann, Nils E. R. and Dagdelen, John and Horton, Matthew and Huck, Patrick and Winston, Donny and Cholia, Shreyas and Ong, Shyue Ping and Persson, Kristin},
  editor = {W., Andreoni and S., Yip},
  year = {2018},
  pages = {1--34},
  publisher = {{Springer International Publishing}},
  address = {{Cham}},
  doi = {10.1007/978-3-319-42913-7_60-1},
  abstract = {The Materials Project (MP) is a community resource for theory-based data, web-based materials analysis tools, and software for performing and analyzing calculations. The MP database includes a variety of computed properties such as crystal structure, energy, electronic band structure, and elastic tensors for tens of thousands of inorganic compounds. At the time of writing, over 40,000 users have registered for the MP database. These users interact with this data either through the MP web site (https://www.materialsproject.org) or through a REpresentational State Transfer (REST) application programming interface (API). MP also develops or contributes to several open-source software libraries to help set up, automate, analyze, and extract insight from calculation results. Furthermore, MP is developing tools to help researchers share their data (both computational and experimental) through its platform. The ultimate goal of these efforts is to accelerate materials design and education by providing new data and software tools to the research community. In this chapter, we review the history, theoretical methods, impact (including user-led research studies), and future goals for the Materials Project.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/LF5GI4GM/2018 - Jain et al. - Handbook of Materials Modeling.pdf},
  isbn = {978-3-319-42913-7}
}

@article{jainNewOpportunitiesMaterials2016,
  title = {New Opportunities for Materials Informatics: {{Resources}} and Data Mining Techniques for Uncovering Hidden Relationships},
  author = {Jain, Anubhav and Hautier, Geoffroy and Ong, Shyue Ping and Persson, Kristin},
  year = {2016},
  month = apr,
  volume = {31},
  pages = {977--994},
  issn = {0884-2914},
  doi = {10.1557/jmr.2016.80},
  abstract = {Data mining has revolutionized sectors as diverse as pharmaceutical drug discovery, finance, medicine, and marketing, and has the potential to similarly advance materials science. In this paper, we describe advances in simulation-based materials databases, open-source software tools, and machine learning algorithms that are converging to create new opportunities for materials informatics. We discuss the data mining techniques of exploratory data analysis, clustering, linear models, kernel ridge regression, tree-based regression, and recommendation engines. We present these techniques in the context of several materials application areas, including compound prediction, Li-ion battery design, piezoelectric materials, photocatalysts, and thermoelectric materials. Finally, we demonstrate how new data and tools are making it easier and more accessible than ever to perform data mining through a new analysis that learns trends in the valence and conduction band character of compounds in the Materials Project database using data on over 2500 compounds.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/EGCJSTQR/2016 - Jain et al. - Journal of Materials Research.pdf},
  journal = {Journal of Materials Research},
  number = {08}
}

@article{jainRelatingVoltageThermal2015,
  title = {Relating Voltage and Thermal Safety in {{Li}}-Ion Battery Cathodes: A High-Throughput Computational Study},
  author = {Jain, Anubhav and Hautier, Geoffroy and Ong, Shyue Ping and Dacek, Stephen and Ceder, Gerbrand},
  year = {2015},
  volume = {17},
  pages = {5942--5953},
  issn = {1463-9076},
  doi = {10.1039/C5CP00250H},
  abstract = {High voltage and high thermal safety are desirable characteristics of cathode materials, but difficult to achieve simultaneously. This work uses high-throughput density functional theory computations to evaluate the link between voltage and safety (as estimated by thermodynamic O2 release temperatures) for over 1400 cathode materials. Our study indicates that a strong inverse relationship exists between voltage and safety: just over half the variance in O2 release temperature can be explained by voltage alone. We examine the effect of polyanion group, redox couple, and ratio of oxygen to counter-cation on both voltage and safety. As expected, our data demonstrates that polyanion groups improve safety when comparing compounds with similar voltages. However, a counterintuitive result of our study is that polyanion groups produce either no benefit or reduce safety when comparing compounds with the same redox couple. Using our data set, we tabulate voltages and oxidation potentials for over 105 combinations of redox couple/anion, which can be used towards the design and rationalization of new cathode materials. Overall, only a few compounds in our study, representing limited redox couple/ polyanion combinations, exhibit both high voltage and high safety. We discuss these compounds in more detail as well as the opportunities for designing safe, high-voltage cathodes.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/T4M9YY9G/2015 - Jain et al. - Phys. Chem. Chem. Phys.pdf},
  journal = {Phys. Chem. Chem. Phys.},
  number = {8}
}

@article{jalemConcertedMigrationMechanism2013,
  title = {A {{Concerted Migration Mechanism}} in the {{Li Ion Dynamics}} of {{Garnet}}-{{Type Li}} 7 {{La}} 3 {{Zr}} 2 {{O}} 12},
  author = {Jalem, Randy and Yamamoto, Yoshihiro and Shiiba, Hiromasa and Nakayama, Masanobu and Munakata, Hirokazu and Kasuga, Toshihiro and Kanamura, Kiyoshi},
  year = {2013},
  month = jan,
  pages = {130109071703009},
  issn = {0897-4756},
  doi = {10.1021/cm303542x},
  file = {/Users/shyue/Zotero/storage/RAPAP545/2013 - Jalem et al. - Chemistry of Materials(2).pdf},
  journal = {Chemistry of Materials}
}

@article{jalemEffectsGalliumDoping2015,
  title = {Effects of {{Gallium Doping}} in {{Garnet}}-{{Type Li}} 7 {{La}} 3 {{Zr}} 2 {{O}} 12 {{Solid Electrolytes}}},
  author = {Jalem, Randy and Rushton, M.J.D. and Manalastas, William and Nakayama, Masanobu and Kasuga, Toshihiro and Kilner, John A. and Grimes, Robin W.},
  year = {2015},
  volume = {27},
  pages = {150417143346007},
  issn = {0897-4756},
  doi = {10.1021/cm5045122},
  abstract = {Garnet-type Li7La3Zr2O12 (LLZrO) is a candidate solid electrolyte material that is now being intensively optimized for application in commercially competitive solid state Li+ ion batteries. In this study we investigate, by force-field-based simulations, the effects of Ga3+ doping in LLZrO. We confirm the stabilizing effect of Ga3+ on the cubic phase. We also determine that Ga3+ addition does not lead to any appreciable structural distortion. Li site connectivity is not significantly deteriorated by the Ga3+ addition (\textbackslash textgreater90\% connectivity retained up to x = 0.30 in Li7?3xGaxLa3Zr2O12). Interestingly, two compositional regions are predicted for bulk Li+ ion conductivity in the cubic phase: (i) a decreasing trend for 0 {$\leq$} x {$\leq$} 0.10 and (ii) a relatively flat trend for 0.10 \textbackslash textless x {$\leq$} 0.30. This conductivity behavior is explained by combining analyses using percolation theory, van Hove space time correlation, the radial distribution function, and trajectory density.\$\textbackslash backslash\$nGarnet-type Li7La3Zr2O12 (LLZrO) is a candidate solid electrolyte material that is now being intensively optimized for application in commercially competitive solid state Li+ ion batteries. In this study we investigate, by force-field-based simulations, the effects of Ga3+ doping in LLZrO. We confirm the stabilizing effect of Ga3+ on the cubic phase. We also determine that Ga3+ addition does not lead to any appreciable structural distortion. Li site connectivity is not significantly deteriorated by the Ga3+ addition (\textbackslash textgreater90\% connectivity retained up to x = 0.30 in Li7?3xGaxLa3Zr2O12). Interestingly, two compositional regions are predicted for bulk Li+ ion conductivity in the cubic phase: (i) a decreasing trend for 0 {$\leq$} x {$\leq$} 0.10 and (ii) a relatively flat trend for 0.10 \textbackslash textless x {$\leq$} 0.30. This conductivity behavior is explained by combining analyses using percolation theory, van Hove space time correlation, the radial distribution function, and trajectory density.},
  file = {/Users/shyue/Zotero/storage/I9HHL9IJ/2015 - Jalem et al. - Chemistry of Materials(2).pdf},
  journal = {Chemistry of Materials},
  number = {8}
}

@article{jalemEfficientRulebasedScreening2013,
  title = {An Efficient Rule-Based Screening Approach for Discovering Fast Lithium Ion Conductors Using Density Functional Theory and Artificial Neural Networks},
  author = {Jalem, Randy and Nakayama, Masanobu and Kasuga, Toshihiro},
  year = {2013},
  issn = {2050-7488},
  doi = {10.1039/c3ta13235h},
  abstract = {The density functional theory (DFT) method is a widely used tool that can guide targeted searches exploring numerous possible chemistries according to any property of interest. However, acquiring accurate DFT results from a large chemical search space is still a major challenge for computationalists because it requires considerable time and resources. Therefore, advances in this field are urgently needed. In particular, the development of new materials for Li ion batteries would benefit greatly because of the increasing demand for power, energy density, stability during operation, and safety. We have previously demonstrated the use of multivariate partial least squares (PLS) regression to augment DFT calculations and accelerate material screening. However, the linear function scheme in the PLS method does not accurately reproduce the material values near the extreme ends of the attribute dataset. In this study, we examined neural network (NN) modeling, which offers a more flexible framework, to improve the accuracy of the values. We used the compositional space for LiMXO4 (M \textendash{} main group elements, X \textendash{} group XIV and group XV), which is a candidate solid electrolyte material. The evolved NN models were substantially more accurate and could generalize better than the PLS models for values inside and outside the dataset that they were trained on. We also explored NN modeling with common literature data as descriptors for target properties and found that the predictive capability was comparable with that of DFT data-based modeling. The relevance of the input variables was then identified using two of the most common techniques: the causal index method and sensitivity analysis. Our method offers a simple, practical approach for merging theoretical and experimental databases to accelerate the screening of a wider variety of materials.},
  file = {/Users/shyue/Zotero/storage/7NADY9IE/2013 - Jalem, Nakayama, Kasuga - Journal of Materials Chemistry A.pdf},
  journal = {Journal of Materials Chemistry A},
  number = {207890}
}

@article{jalemExperimentalFirstprinciplesDFT2016,
  title = {Experimental and First-Principles {{DFT}} Study on the Electrochemical Reactivity of Garnet-Type Solid Electrolytes with Carbon},
  author = {Jalem, Randy and Morishita, Yasuyuki and Okajima, Takashi and Takeda, Hayami and Kondo, Yusei and Nakayama, Masanobu and Kasuga, Toshihiro},
  year = {2016},
  volume = {4},
  pages = {14371--14379},
  issn = {2050-7488},
  doi = {10.1039/C6TA04280E},
  abstract = {The operating stability of the solid electrolyte component is one of paramount importance in the design of all-solid-state Li ion batteries. In this work, we investigated the origin of capacity fading during the charge process of an air-isolated Li ion battery with garnet Li 6.625 La 3 Zr 1.625 Ta 0.375 O 12 (LLZrTaO) solid electrolyte, Li metal anode, and LiFePO 4 +carbon (LFP+C) active cathode material. Cyclic voltammetry measurements of fabricated Li/LLZrTaO/(LLZrTaO+C) and Li/LLZrTaO/Al cells revealed a rise and an absence, respectively, of oxidation current which points to the garnet oxide electrolyte being decomposed via a reaction with carbon. XRD patterns of the solid electrolyte at post-charging showed no detectable impurity phases, suggesting that that the decomposition product(s) is (are) likely made up of light elements. Based from first-principles calculation, the decomposition route may involve formation of defective garnet by Li removal, oxygen release, and formation of products such as Li 2 CO 3 and possibly of CO 2 ; formation of the latter product is facilitated at elevated operating temperatures. Among the evaluated base garnet compounds (Li 5+x La 3 M 2 O 12 , with M: Nb Ta for x = 0 and M: Zr, Ti, Hf for x = 2), Li 7 La 3 Hf 2 O 12 is predicted to be the most stable against Li 2 CO 3 formation. A strong correlation has been determined between stability at charging and the electronegativity of the M cation, that is, the smaller the M electronegativity, the more stable is the garnet compound against carbon reaction.},
  file = {/Users/shyue/Zotero/storage/3PHGVQLV/2016 - Jalem et al. - J. Mater. Chem. A.pdf},
  journal = {J. Mater. Chem. A},
  number = {37}
}

@article{jalemMultivariateMethodAssistedInitio2012,
  title = {Multivariate {{Method}}-{{Assisted Ab Initio Study}} of {{Olivine}}-{{Type LiMXO4}} ({{Main Group M2}}+-{{X5}}+ and {{M3}}+-{{X4}}+) {{Compositions}} as {{Potential Solid Electrolytes}}},
  author = {Jalem, Randy and Aoyama, Takahiro and Nakayama, Masanobu and Nogami, Masayuki},
  year = {2012},
  month = apr,
  volume = {24},
  pages = {1357--1364},
  issn = {0897-4756},
  doi = {10.1021/cm3000427},
  abstract = {Lithium-ion conductive solid oxide electrolytes are receiving increasing attention for the development of highperformance all-solid state rechargeable Li-ion batteries. In this study, we report an effective search method that uses a combination of ab initio calculations and multivariate analysis to find potential solid oxide electrolyte materials with low Li-ion hopping energies (EAs) among 66 olivine-type oxides with an ordered structure LiMXO4 (main group M2+-X5+, M3+-X4+). The ionic size of M, with its associated octahedral distortion leading to the appreciable local lattice distortion during the actual Li ion hop, made the most significant contribution to the variation in EA values. Promising M-X pairs (\textbackslash textless0.30 eV) with experimental data in the Inorganic Crystal Structure Database include Mg-As (0.17 eV), Sc-Ge (0.22 eV), In-Ge (0.28 eV), and Mg-P (0.30 eV); Mg-As and Sc-Ge are reported here for the first time as battery materials. Promising theoretical compositions are also determined for Group 13 Al-X, Ga-X, and In-X pairs, and for Ca-X pairs.},
  file = {/Users/shyue/Zotero/storage/G8FXHEHZ/2012 - Jalem et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {density functional theory,li ionic conductors,lithium-ion battery,multivariate analysis,olivine materials,solid electrolyte},
  number = {7}
}

@article{jangImprovementElectroluminescentProperty2009,
  title = {Improvement of Electroluminescent Property of Blue {{LED}} Coated with Highly Luminescent Yellow-Emitting Phosphors},
  author = {Jang, H. S. and Won, Y. H. and Jeon, D. Y.},
  year = {2009},
  volume = {95},
  pages = {715--720},
  issn = {09462171},
  doi = {10.1007/s00340-009-3484-1},
  abstract = {White light-emitting diodes (WLEDs) were fabricated by combining InGaN-based blue light-emitting diodes (LEDs) with highly luminescent Tb3Al5O12:Ce3+ (TAG:Ce), Y3Al5O12:Ce3+ (YAG:Ce), and Sr3SiO5:Eu2+ (SS:Eu). The TAG:Ce-based WLED showed a color rendering index (R (a) of 79 and a luminous efficiency (eta (L) of 34.1 lm/W at 20 mA. The YAG:Ce-based WLED and the SS:Eu-based WLED showed low R (a) values of 75 and 57 but high luminous efficiency values of 38.9 and 41.3 lm/W at 20 mA, respectively. When a mixture of YAG:Ce and SS:Eu was coated on a blue LED and the resultant WLED operated at 20 mA, the WLED showed a highly bright white light similar to daylight (eta (L) =40.9 lm/W, color temperature T (c) =5,716 K, and R (a) =76). Moreover, the WLED showed stable color coordinates against a considerable variation of applied current.},
  journal = {Applied Physics B: Lasers and Optics},
  number = {4}
}

@article{jangLithiumDiffusionLi2001,
  title = {Lithium {{Diffusion}} in {{Li}}[Sub x]{{CoO}}[Sub 2] (0.45 \textbackslash textless x \textbackslash textless 0.7) {{Intercalation Cathodes}}},
  author = {Jang, Young-Il and Neudecker, Bernd J. and Dudney, Nancy J.},
  year = {2001},
  volume = {4},
  pages = {A74},
  issn = {10990062},
  doi = {10.1149/1.1368717},
  abstract = {Mass transport and thermodynamic properties of LixCoO2 were studied by the potentiostatic intermittent titration technique {$\sim$}PITT!. We determined the chemical diffusion coefficient (D\texttildelow{} Li) and the thermodynamic factor {$\sim$}Q! of Li in the region 0.45 , x , 0.7, where LixCoO2 exists as a single phase having either a rhombohedral or a monoclinic structure. Solid-state thin-film batteries were used in order to ensure a well-defined diffusion geometry. Both D\texttildelow{} Li and Q have minima at the phase boundaries of the Li vacancy ordered phase Li0.5CoO2. The self-diffusion coefficient of Li (DLi) has a minimum at x 5 0.5 associated with the Li vacancy ordering. As the degree of ordering increases, nonmonotonic variations ofD\texttildelow{} Li , Q, and DLi become more pronounced when approaching x 5 0.5 in LixCoO2.},
  file = {/Users/shyue/Zotero/storage/YCXYMCPS/2001 - Jang, Neudecker, Dudney - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {6}
}

@article{jarryFormationMechanismFluorescent2015,
  title = {The {{Formation Mechanism}} of {{Fluorescent Metal Complexes}} at the {{Li}} x {{Ni}} 0.5 {{Mn}} 1.5 {{O}} 4-{$\delta$} /{{Carbonate Ester Electrolyte Interface}}},
  author = {Jarry, Ang{\'e}lique and Gottis, S{\'e}bastien and Yu, Young-Sang and {Roque-Rosell}, Josep and Kim, Chunjoong and Cabana, Jordi and Kerr, John and Kostecki, Robert},
  year = {2015},
  month = mar,
  volume = {137},
  pages = {3533--3539},
  issn = {0002-7863},
  doi = {10.1021/ja5116698},
  file = {/Users/shyue/Zotero/storage/KPT8S8MB/2015 - Jarry et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {10}
}

@article{jarvisAtomicStructureLithiumRich2011,
  title = {Atomic {{Structure}} of a {{Lithium}}-{{Rich Layered Oxide Material}} for {{Lithium}}-{{Ion Batteries}}: {{Evidence}} of a {{Solid Solution}}},
  author = {a. Jarvis, Karalee and Deng, Zengqiang and Allard, Lawrence F. and Manthiram, Arumugam and Ferreira, Paulo J.},
  year = {2011},
  month = aug,
  volume = {23},
  pages = {3614--3621},
  issn = {0897-4756},
  doi = {10.1021/cm200831c},
  abstract = {Li[Li0.2Ni0.2Mn0.6]O2, which is a cathode material for Li-ion batteries with enhanced capacity, has been examined, for the first time, with a combination of aberrationcorrected scanning transmission electron microscopy (STEM), STEM computer simulations, and diffraction scanning transmission electron microscopy (D-STEM). These techniques, in combination with X-ray diffraction (XRD) and conventional electron diffraction (ED), indicate that this material is composed of a solid solution with C2/m monoclinic symmetry and multiple planar defects. In addition, we show that XRD and ED alone can give misleading information and cannot resolve the structure of these materials without the additional use of the aforementioned techniques.},
  file = {/Users/shyue/Zotero/storage/ETSCR5C4/2011 - Jarvis et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {characterization tools,li-ion batteries,nanostructures},
  number = {16}
}

@article{jasperPredictivePrioriPressuredependent2014,
  title = {Predictive a Priori Pressure-Dependent Kinetics},
  author = {Jasper, A. W. and Pelzer, K. M. and Miller, J. A. and Kamarchik, E. and Harding, L. B. and Klippenstein, S. J.},
  year = {2014},
  month = dec,
  volume = {346},
  pages = {1212--1215},
  issn = {0036-8075},
  doi = {10.1126/science.1260856},
  file = {/Users/shyue/Zotero/storage/MN5VFBMS/2014 - Jasper et al. - Science.pdf},
  journal = {Science},
  number = {6214}
}

@article{jasrasariaSpaceFillingCurvesNovel2016,
  title = {Space-{{Filling Curves}} as a {{Novel Crystal Structure Representation}} for {{Machine Learning Models}}},
  author = {Jasrasaria, Dipti and {Pyzer-Knapp}, Edward O. and Rappoport, Dmitrij and {Aspuru-Guzik}, Alan},
  year = {2016},
  abstract = {A fundamental problem in applying machine learning techniques for chemical problems is to find suitable representations for molecular and crystal structures. While the structure representations based on atom connectivities are prevalent for molecules, two-dimensional descriptors are not suitable for describing molecular crystals. In this work, we introduce the SFC-M family of feature representations, which are based on Morton space-filling curves, as an alternative means of representing crystal structures. Latent Semantic Indexing (LSI) was employed in a novel setting to reduce sparsity of feature representations. The quality of the SFC-M representations were assessed by using them in combination with artificial neural networks to predict Density Functional Theory (DFT) single point, Ewald summed, lattice, and many-body dispersion energies of 839 organic molecular crystal unit cells from the Cambridge Structural Database that consist of the elements C, H, N, and O. Promising initial results suggest that the SFC-M representations merit further exploration to improve its ability to predict solid-state properties of organic crystal structures},
  file = {/Users/shyue/Zotero/storage/GUE56W26/2016 - Jasrasaria et al. - Unknown.pdf}
}

@article{jeeCrystallizationAmorphousNa2Si2O52016,
  title = {Crystallization of Amorphous {{Na2Si2O5}} as a {{Na}}-Ion Conductor},
  author = {Jee, Youngseok and Chien, Po-Hsiu and Villarreal, Esteban and Hu, Yan-Yan and Huang, Kevin},
  year = {2016},
  month = nov,
  volume = {296},
  pages = {63--70},
  issn = {01672738},
  doi = {10.1016/j.ssi.2016.09.005},
  abstract = {The Na2Si2O5 in the amorphous state exhibits a fast Na+-conduction at elevated temperatures. However, it is metastable, gradually transforming into the insulating Na2Si2O5 in the crystalline state with temperatures. The present work shows that the presence of H2 and Al-doping can suppress the harmful amorphous-to-crystalline transformation in Na2Si2O5. A systematic investigation was carried out to understand the fundamental aspects of the amorphous-to-crystalline transformation through a suite of advanced experimental techniques including X-ray diffraction (XRD), differential scanning calorimetry (DSC) analysis, electrochemical impedance spectroscopy (EIS), Raman spectroscopy and multi-nucleus nuclear magnetic resonance spectroscopy (NMR).},
  file = {/Users/shyue/Zotero/storage/P4PVMKGY/Jee et al. - 2016 - Crystallization of amorphous Na2Si2O5 as a Na-ion .pdf},
  journal = {Solid State Ionics},
  language = {en}
}

@article{jeitschkoCrystalStructureIonic1977,
  title = {Crystal Structure and Ionic Conductivity of {{Li}} Boracites},
  author = {Jeitschko, W. and Bither, TA and Bierstedt, PE},
  year = {1977},
  volume = {B33},
  pages = {2767--2775},
  file = {/Users/shyue/Zotero/storage/239U66US/1977 - Jeitschko, Bither, Bierstedt - Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry.pdf},
  journal = {Acta Crystallographica Section B: Structural Crystallography and Crystal Chemistry},
  number = {9}
}

@article{jeonCompositionalEngineeringPerovskite2015,
  title = {Compositional Engineering of Perovskite Materials for High-Performance Solar Cells},
  author = {Jeon, Nam Joong and Noh, Jun Hong and Yang, Woon Seok and Kim, Young Chan and Ryu, Seungchan and Seo, Jangwon and Seok, Sang Il},
  year = {2015},
  volume = {517},
  pages = {476--480},
  issn = {0028-0836},
  doi = {10.1038/nature14133},
  journal = {Nature},
  number = {7535}
}

@article{jeongProspectiveMaterialsApplications2011,
  title = {Prospective Materials and Applications for {{Li}} Secondary Batteries},
  author = {Jeong, Goojin and Kim, Young-Ugk and Kim, Hansu and Kim, Young-Jun and Sohn, Hun-Joon},
  year = {2011},
  volume = {4},
  pages = {1986},
  issn = {1754-5692},
  doi = {10.1039/c0ee00831a},
  abstract = {Li-ion batteries have been employed successfully in various small electronic devices for the last two decades, and the types of applications are currently expanding to include electric vehicles (EVs), power tools, and large electric power storage units. In order to be implemented in these emerging markets, novel materials for negative and positive electrodes as well as electrolytes need to be developed to achieve high energy density, high power, and safe lithium rechargeable batteries. Here, the trends of the market and development of materials for each application are introduced, and some of next generation Li-ion batteries are discussed.},
  journal = {Energy \& Environmental Science},
  number = {6}
}

@article{jeonSolventEngineeringHighperformance2014,
  title = {Solvent Engineering for High-Performance Inorganic-Organic Hybrid Perovskite Solar Cells.},
  author = {Jeon, Nam Joong and Noh, Jun Hong and Kim, Young Chan and Yang, Woon Seok and Ryu, Seungchan and Seok, Sang Il},
  year = {2014},
  volume = {13},
  pages = {1--7},
  issn = {1476-1122},
  doi = {10.1038/nmat4014},
  abstract = {Organolead trihalide perovskite materials have been successfully used as light absorbers in efficient photovoltaic cells. Two different cell structures, based on mesoscopic metal oxides and planar heterojunctions have already demonstrated very impressive advances in performance. Here, we report a bilayer architecture comprising the key features of mesoscopic and planar structures obtained by a fully solution-based process. We used CH3NH3 Pb(I1 - xBrx)3 (x = 0.1-0.15) as the absorbing layer and poly(triarylamine) as a hole-transporting material. The use of a mixed solvent of {$\gamma$}-butyrolactone and dimethylsulphoxide (DMSO) followed by toluene drop-casting leads to extremely uniform and dense perovskite layers via a CH3NH3I-PbI2-DMSO intermediate phase, and enables the fabrication of remarkably improved solar cells with a certified power-conversion efficiency of 16.2\% and no hysteresis. These results provide important progress towards the understanding of the role of solution-processing in the realization of low-cost and highly efficient perovskite solar cells.},
  journal = {Nature materials},
  number = {July},
  pmid = {24997740}
}

@article{jiaAssessmentFirstPrinciplesSemiempirical2017,
  title = {Assessment of {{First}}-{{Principles}} and {{Semiempirical Methodologies}} for {{Absorption}} and {{Emission Energies}} of {{Ce}} 3+ -{{Doped Luminescent Materials}}},
  author = {Jia, Yongchao and Ponc{\'e}, Samuel and Miglio, Anna and Mikami, Masayoshi and Gonze, Xavier},
  year = {2017},
  month = apr,
  volume = {5},
  pages = {1600997},
  issn = {21951071},
  doi = {10.1002/adom.201600997},
  abstract = {In search of a reliable methodology for the prediction of light absorption and emission of Ce 3+ -doped luminescent materials, 13 representative materials are studied with first-principles and semiempirical approaches. In the first-principles approach, that combines constrained density-functional theory and {$\increment$}SCF, the atomic positions are obtained for both ground and excited states of the Ce 3+ ion. The structural information is fed into Dorenbos' semiempirical model. Absorption and emission energies are calculated with both methods and compared with experiment. The first-principles approach matches experiment within 0.3 eV, with two exceptions at 0.5 eV. In contrast, the semiempirical approach does not perform as well (usually more than 0.5 eV error). The general applicability of the present first-principles scheme, with an encouraging predictive power, opens a novel avenue for crystal site engineering and high-throughput search for new phosphors and scintillators.},
  file = {/Users/shyue/Zotero/storage/99LX88MP/2017 - Jia et al. - Advanced Optical Materials.pdf},
  journal = {Advanced Optical Materials},
  number = {7}
}

@article{jiaFirstprinciplesStudyTextlessmath2016,
  title = {First-Principles Study of \textbackslash textlessmath\textbackslash textgreater \textbackslash textlessmrow\textbackslash textgreater \textbackslash textlessmsup\textbackslash textgreater \textbackslash textlessmrow\textbackslash textgreater \textbackslash textlessmi\textbackslash{{textgreaterCe}}\textbackslash textless/Mi\textbackslash textgreater \textbackslash textless/Mrow\textbackslash textgreater \textbackslash textlessmrow\textbackslash textgreater \textbackslash textlessmn\textbackslash textgreater3\textbackslash textless/Mn\textbackslash textgreater \textbackslash textlessmo\textbackslash textgreater+\textbackslash textless/Mo\textbackslash textgreater \textbackslash textless/Mrow\textbackslash textgreater \textbackslash textless/Msup\textbackslash textgreater \textbackslash textlessmtext\textbackslash textgreater-Doped\textbackslash textless/Mtext\textbackslash textgreater \textbackslash textless/Mrow\textbackslash textgreater \textbackslash textless/Math\textbackslash textgreater Lanthanum Silicate Nitride Phosphors: {{Neutral}} Excitation, {{Stokes}} Shift, and Luminescent Center Ide},
  author = {Jia, Yongchao and Miglio, Anna and Ponc{\'e}, Samuel and Gonze, Xavier and Mikami, Masayoshi},
  year = {2016},
  volume = {93},
  pages = {155111},
  issn = {2469-9950},
  doi = {10.1103/PhysRevB.93.155111},
  file = {/Users/shyue/Zotero/storage/EL7FWUPZ/2016 - Jia et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {15}
}

@article{jiangElectrochemicalStructuralStudy2009,
  title = {Electrochemical and {{Structural Study}} of the {{Layered}}, ``{{Li}}-{{Excess}}'' {{Lithium}}-{{Ion Battery Electrode Material Li}}[{{Li}} 1/9 {{Ni}} 1/3 {{Mn}} 5/9 ]{{O}} 2},
  author = {Jiang, Meng and Key, Baris and Meng, Ying S. and Grey, Clare P.},
  year = {2009},
  month = jul,
  volume = {21},
  pages = {2733--2745},
  issn = {0897-4756},
  doi = {10.1021/cm900279u},
  abstract = {The overcapacity mechanism and high voltage process of the Li-excess electrode material Li[Li1/9Ni1/3Mn5/9]O2 are studied by solid-state NMR, X-ray diffraction, X-ray absorption spectroscopy, transmission electron microscopy, combined with galvanostatic and potentiostatic intermittent titration electrochemical measurements. The cycling performance is improved noticeably when the material is cycled between potential windows of 5.3-2.5 V compared to 4.6-2.5 V. Diffraction data show that structural changes occur at high voltages, the solid-state NMR data of the same samples indicating that the high voltage processes above 4.4 V are associated with Li removal from the structure, in addition to electrolyte decomposition. The NMR spectra of the discharged samples show that cation rearrangements in the transition metal layers have occurred. The XAS spectra confirm that theMn oxidation state remains unchanged at 4+, whereas Ni2+ is oxidized to Ni4+ on charging to 4.4 V, returning to Ni2+ on discharge, independent of the final charge voltage. A significant change of the shape of the Ni edge is observed in the 4.6-5.3 V potential range on charge, which is ascribed to a change in the Ni local environment.NoO2 evolution was detected based on ex situ analysis of the gases evolved in the batteries, the TEM data showing that thick passivating films form on the electrodes. The results suggest that at least some of the oxygen loss from these lithium-excess materials occurs via a mechanism involving electrolyte decomposition.},
  file = {/Users/shyue/Zotero/storage/GFIQ7A2D/2009 - Jiang et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {Li-excess material},
  number = {13}
}

@article{jiangElectronicBandStructure2010,
  title = {Electronic Band Structure of Zirconia and Hafnia Polymorphs from the {{GW}} Perspective},
  author = {Jiang, Hong and {Gomez-Abal}, Ricardo I. and Rinke, Patrick and Scheffler, Matthias},
  year = {2010},
  month = feb,
  volume = {81},
  pages = {085119},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.81.085119},
  file = {/Users/shyue/Zotero/storage/G5HRIEU9/2010 - Jiang et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {8}
}

@article{jiangEnhancementMagnetoopticalPerformance2011,
  title = {Enhancement of the Magneto-Optical Performance of {{Sr}}({{Ti}}[Sub 0.6-x]{{Ga}}[Sub x]{{Fe}}[Sub 0.4]){{O}}[Sub 3] Perovskite Films by {{Ga}} Substitution},
  author = {Jiang, Peng and Bi, Lei and Kim, Dong Hun and Dionne, G. F. and a. Ross, C.},
  year = {2011},
  volume = {98},
  pages = {231909},
  issn = {00036951},
  doi = {10.1063/1.3595337},
  abstract = {Epitaxial films of ferromagnetic single-phase perovskite Ti0.6-xGaxFe0.4O3 x0.6 were grown on 001 oriented La,SrAl,TaO3 substrates by pulsed laser deposition. The films had an out-of-plane magnetic easy axis which is attributed to magnetoelastic effects. Ga lowered the optical absorption of the film, the Faraday rotation, and the magnetization but increased the magneto-optical figure of merit. The figure of merit for x=0.4 was 3.50.3 deg/dB, at least approximately three times greater than the value at x=0, and the optical loss at 1550 nm wavelength was 0.012\textendash 0.015 dB/m.},
  file = {/Users/shyue/Zotero/storage/97MSRXNV/2011 - Jiang et al. - Applied Physics Letters.pdf},
  journal = {Applied Physics Letters},
  number = {23}
}

@article{jiangNewClassHighentropy2018,
  title = {A New Class of High-Entropy Perovskite Oxides},
  author = {Jiang, Sicong and Hu, Tao and Gild, Joshua and Zhou, Naixie and Nie, Jiuyuan and Qin, Mingde and Harrington, Tyler and Vecchio, Kenneth and Luo, Jian},
  year = {2018},
  month = jan,
  volume = {142},
  pages = {116--120},
  issn = {13596462},
  doi = {10.1016/j.scriptamat.2017.08.040},
  abstract = {A new class of high-entropy perovskite oxides (i.e., multiple-cation solid solutions with high configurational entropies) has been synthesized. Six of the 13 compositions examined, including Sr(Zr0.2Sn0.2Ti0.2Hf0.2Mn0.2)O3, Sr(Zr0.2Sn0.2Ti0.2Hf0.2Nb0.2)O3, Ba(Zr0.2Sn0.2Ti0.2Hf0.2Ce0.2)O3, Ba(Zr0.2Sn0.2Ti0.2Hf0.2Y0.2)O3 - x, Ba(Zr0.2Sn0.2Ti0.2Hf0.2Nb0.2)O3 and (Sr0.5Ba0.5)(Zr0.2Sn0.2Ti0.2Hf0.2Nb0.2)O3, can form homogeneous single solidsolution phases. Goldschmidt's tolerance factor, instead of cation-size difference, influences the formation and temperature-stability of single cubic perovskite solid solutions. This new class of multicomponent (high-entropy) perovskite solid solutions with distinct and highly-tunable chemistries can enable simultaneous tailoring of multiple properties and potentially lead to new functionality.},
  file = {/Users/shyue/Zotero/storage/CULJ4SNT/Jiang et al. - 2018 - A new class of high-entropy perovskite oxides.pdf;/Users/shyue/Zotero/storage/YW3WESLC/2018 - Jiang et al. - Scripta Materialia.pdf},
  journal = {Scripta Materialia},
  keywords = {High-entropy ceramics,Perovskite,Phase stability},
  language = {en}
}

@article{jiImprovingQuantumEfficiency2018,
  title = {Improving {{Quantum Efficiency}} and {{Thermal Stability}} in {{Blue}}-{{Emitting Ba}} 2\textendash{} x {{Sr}} x {{SiO}} 4 :{{Ce}} 3+ {{Phosphor}} via {{Solid Solution}}},
  author = {Ji, Xiaoyu and Zhang, Jilin and Li, Ying and Liao, Shuzhen and Zhang, Xinguo and Yang, Zhiyu and Wang, Zhengliang and Qiu, Zhongxian and Zhou, Wenli and Yu, Liping and Lian, Shixun},
  year = {2018},
  month = aug,
  volume = {30},
  pages = {5137--5147},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.8b01652},
  file = {/Users/shyue/Zotero/storage/9LZUURHT/2018 - Ji et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {15}
}

@article{jinInfluenceCompositionalComplexity2018,
  ids = {jinInfluenceCompositionalComplexity2018a},
  title = {Influence of Compositional Complexity on Interdiffusion in {{Ni}}-Containing Concentrated Solid-Solution Alloys},
  author = {Jin, Ke and Zhang, Chuan and Zhang, Fan and Bei, Hongbin},
  year = {2018},
  month = may,
  volume = {6},
  pages = {293--299},
  issn = {2166-3831},
  doi = {10.1080/21663831.2018.1446466},
  abstract = {To investigate the compositional effects on thermal-diffusion kinetics in concentrated solid-solution alloys, interdiffusion in seven diffusion couples with alloys from binary to quinary is systematically studied. The alloys with higher compositional complexity exhibit in general lower diffusion coefficients against homologous temperature, however, an exception is found that diffusion in NiCoFeCrPd is faster than in NiCoFeCr and NiCoCr. While the derived diffusion parameters suggest that diffusion in medium and high entropy alloys is overall more retarded than in pure metals and binary alloys, they strongly depend on specific constituents. The comparative features are captured by computational thermodynamics approaches using a self-consistent database.},
  file = {/Users/shyue/Zotero/storage/39PMEME5/Jin et al. - 2018 - Influence of compositional complexity on interdiff.pdf;/Users/shyue/Zotero/storage/W8LPP2CD/Jin et al. - 2018 - Influence of compositional complexity on interdiff.pdf},
  journal = {Materials Research Letters},
  language = {en},
  number = {5}
}

@article{jinKineticStudyHigh2017,
  title = {Kinetic {{Study}} of {{High Voltage Spinel Cathode Material}} in a {{Wide Temperature Range}} for {{Lithium Ion Battery}}},
  author = {Jin, Yi-Chun and Duh, Jenq-Gong},
  year = {2017},
  volume = {164},
  pages = {A735--A740},
  issn = {0013-4651},
  doi = {10.1149/2.0771704jes},
  file = {/Users/shyue/Zotero/storage/BKLD373K/2017 - Jin, Duh - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {4}
}

@article{jinStudyInteractionSolutes2014,
  title = {Study of the Interaction of Solutes with {{$\Sigma$5}} (013) Tilt Grain Boundaries in Iron Using Density-Functional Theory},
  author = {Jin, Hao and Elfimov, Ilya and Militzer, Matthias},
  year = {2014},
  month = mar,
  volume = {115},
  pages = {093506},
  issn = {0021-8979},
  doi = {10.1063/1.4867400},
  abstract = {Substitutional alloying elements significantly affect the recrystallization and austenite-ferrite phase transformation rates in steels. The atomistic mechanisms of their interaction with the interfaces are still largely unexplored. Using density functional theory, we determine the segregation energies between commonly used alloying elements and the {$\Sigma$}5 (013) tilt grain boundary in bcc iron. We find a strong solute-grain boundary interaction for Nb, Mo, and Ti that is consistent with experimental observations of the effects of these alloying elements on delaying recrystallization and the austenite-to-ferrite transformation in low-carbon steels. In addition, we compute the solute-solute interactions as a function of solute pair distance in the grain boundary, which suggest co-segregation for these large solutes at intermediate distances in striking contrast to the bulk.},
  file = {/Users/shyue/Zotero/storage/HA3W46TM/2014 - Jin, Elfimov, Militzer - Journal of Applied Physics.pdf},
  journal = {Journal of Applied Physics},
  number = {9}
}

@article{jinTitaniumContainingGMnO22010,
  title = {Titanium {{Containing}} {$\gamma$}-{{MnO2}} ({{TM}}) {{Hollow Spheres}}: {{One}}-{{Step Synthesis}} and {{Catalytic Activities}} in {{Li}}/{{Air Batteries}} and {{Oxidative Chemical Reactions}}},
  author = {Jin, Lei and Xu, Linping and Morein, Christine and Chen, Chun-hu and Lai, Monique and Dharmarathna, Saminda and Dobley, Arthur and Suib, Steven L.},
  year = {2010},
  month = oct,
  volume = {20},
  pages = {3373--3382},
  issn = {1616301X},
  doi = {10.1002/adfm.201001080},
  file = {/Users/shyue/Zotero/storage/R4DAIMF8/2010 - Jin et al. - Advanced Functional Materials.pdf},
  journal = {Advanced Functional Materials},
  number = {19}
}

@article{jiUltrahighPowerEnergy2020,
  title = {Ultrahigh Power and Energy Density in Partially Ordered Lithium-Ion Cathode Materials},
  author = {Ji, Huiwen and Wu, Jinpeng and Cai, Zijian and Liu, Jue and Kwon, Deok-Hwang and Kim, Hyunchul and Urban, Alexander and Papp, Joseph K. and Foley, Emily and Tian, Yaosen and Balasubramanian, Mahalingam and Kim, Haegyeom and Cl{\'e}ment, Rapha{\"e}le J. and McCloskey, Bryan D. and Yang, Wanli and Ceder, Gerbrand},
  year = {2020},
  month = mar,
  issn = {2058-7546},
  doi = {10.1038/s41560-020-0573-1},
  file = {/Users/shyue/Zotero/storage/MIJVRBUJ/Ji et al. - 2020 - Ultrahigh power and energy density in partially or.pdf},
  journal = {Nature Energy},
  language = {en}
}

@article{johannesHolePolaronFormation2012,
  title = {Hole Polaron Formation and Migration in Olivine Phosphate Materials},
  author = {Johannes, M. D. and Hoang, Khang and Allen, J. L. and Gaskell, K.},
  year = {2012},
  month = mar,
  volume = {85},
  pages = {115106},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.85.115106},
  file = {/Users/shyue/Zotero/storage/6CD7ZECU/2012 - Johannes et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {11}
}

@article{johanssonElectronicStructureCalculations2007,
  title = {Electronic Structure Calculations on Lithium Battery Electrolyte Salts},
  author = {Johansson, P},
  year = {2007},
  volume = {9},
  pages = {1493--1498},
  doi = {10.1039/b612297c},
  file = {/Users/shyue/Zotero/storage/K78PCH58/2007 - Johansson - Physical Chemistry Chemical Physics.pdf},
  journal = {Physical Chemistry Chemical Physics},
  number = {August 2006}
}

@article{johanssonIntrinsicAnionOxidation2006,
  title = {Intrinsic {{Anion Oxidation Potentials}}},
  author = {{Johansson}},
  year = {2006},
  volume = {110},
  pages = {12077--12080},
  file = {/Users/shyue/Zotero/storage/U58GSXRW/2006 - Johansson - Journal of Physical Chemistry A.pdf},
  journal = {Journal of Physical Chemistry A}
}

@article{johnsonLi2ORemovalLi5FeO42010,
  title = {{{Li2O Removal}} from {{Li5FeO4}} : {{A Cathode Precursor}} for {{Lithium}}-{{Ion Batteries}}},
  author = {Johnson, C. S. and Kang, S.-H. and Vaughey, J. T. and Pol, S. V. and Balasubramanian, M. and Thackeray, M. M.},
  year = {2010},
  pages = {100111080021011},
  issn = {0897-4756},
  doi = {10.1021/cm902713m},
  file = {/Users/shyue/Zotero/storage/DV7AJWAY/2010 - Johnson et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {3}
}

@article{jonesDeterminationMolecularFields1924,
  ids = {jonesDeterminationMolecularFields1924a},
  title = {On the {{Determination}} of {{Molecular Fields}}. {{II}}. {{From}} the {{Equation}} of {{State}} of a {{Gas}}},
  author = {Jones, J. E.},
  year = {1924},
  month = oct,
  volume = {106},
  pages = {463--477},
  publisher = {{Royal Society}},
  issn = {1364-5021},
  doi = {10.1098/rspa.1924.0082},
  file = {/Users/shyue/Zotero/storage/26QB8XEN/Jones and Chapman - 1924 - On the determination of molecular fields. —II. Fro.pdf;/Users/shyue/Zotero/storage/BP3IKFE9/1924 - Jones - Proceedings of the Royal Society A Mathematical, Physical and Engineering Sciences(2).pdf;/Users/shyue/Zotero/storage/E6T3JKUQ/1924 - Jones - Proceedings of the Royal Society A Mathematical, Physical and Engineering Sciences.pdf;/Users/shyue/Zotero/storage/RCBRUSXZ/Jones J. E. and Chapman Sydney - 1924 - On the determination of molecular fields. —II. Fro.pdf;/Users/shyue/Zotero/storage/GD2L5XXK/rspa.1924.html;/Users/shyue/Zotero/storage/ZJLUVV5C/rspa.1924.html},
  journal = {Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences},
  number = {738}
}

@book{jonesSciPyOpenSource,
  title = {\{\vphantom\}{{SciPy}}\vphantom\{\}: {{Open}} Source Scientific Tools for \{\vphantom\}{{Python}}\vphantom\{\}},
  author = {Jones, Eric and Oliphant, Travis and Peterson, Pearu and {Others}}
}

@book{jonssonNudgedElasticBand1998,
  title = {Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions},
  author = {Jonsson, Hannes and Mills, Greg and Jacobsen, Karsten W.},
  year = {1998},
  publisher = {{World Scientific Publishing Co. Pte. Ltd.}},
  address = {{Singapore}},
  doi = {10.1142/9789812839664_0016},
  file = {/Users/shyue/Zotero/storage/FNMU9JUW/1998 - Jonsson, Mills, Jacobsen - Classical and Quantum Dynamics in Condensed Phase Simulations - Proceedings of the International Schoo.pdf},
  isbn = {978-981-02-3498-0},
  keywords = {keywords:}
}

@article{jonssonSolventEffectsRedox1999,
  title = {Solvent Effects on Redox Properties of Radical Ions},
  author = {Jonsson, Mats and Houmam, Abdelaziz and Jocys, Gloria and Wayner, Danial D. M.},
  year = {1999},
  pages = {425--429},
  issn = {03009580},
  doi = {10.1039/a809499c},
  file = {/Users/shyue/Zotero/storage/5CZERDTY/1999 - Jonsson et al. - Journal of the Chemical Society, Perkin Transactions 2.pdf},
  journal = {Journal of the Chemical Society, Perkin Transactions 2}
}

@article{jooFaceselectiveElectrostaticControl2011,
  title = {Face-Selective Electrostatic Control of Hydrothermal Zinc Oxide Nanowire Synthesis.},
  author = {Joo, Jaebum and Chow, Brian Y and Prakash, Manu and Boyden, Edward S and Jacobson, Joseph M},
  year = {2011},
  month = aug,
  volume = {10},
  pages = {596--601},
  issn = {1476-1122},
  doi = {10.1038/nmat3069},
  abstract = {Rational control over the morphology and the functional properties of inorganic nanostructures has been a long-standing goal in the development of bottom-up device fabrication processes. We report that the geometry of hydrothermally grown zinc oxide nanowires can be tuned from platelets to needles, covering more than three orders of magnitude in aspect ratio ({$\sim$}0.1-100). We introduce a classical thermodynamics-based model to explain the underlying growth inhibition mechanism by means of the competitive and face-selective electrostatic adsorption of non-zinc complex ions at alkaline conditions. The performance of these nanowires rivals that of vapour-phase-grown nanostructures, and their low-temperature synthesis (\textbackslash textless60 \textdegree C) is favourable to the integration and in situ fabrication of complex and polymer-supported devices. We illustrate this capability by fabricating an all-inorganic light-emitting diode in a polymeric microfluidic manifold. Our findings indicate that electrostatic interactions in aqueous crystal growth may be systematically manipulated to synthesize nanostructures and devices with enhanced structural control.},
  file = {/Users/shyue/Zotero/storage/ABF8MCEC/2011 - Joo et al. - Nature materials.pdf},
  journal = {Nature materials},
  keywords = {Crystallization,Materials Testing,Nanostructures,Nanostructures: chemistry,Nanotechnology,Nanotechnology: methods,Nanowires,Nanowires: chemistry,Particle Size,Static Electricity,Surface Properties,Zinc Oxide,Zinc Oxide: chemistry},
  number = {8},
  pmid = {21743451}
}

@article{joosEnergyLevelModeling2015,
  title = {Energy Level Modeling of Lanthanide Materials: Review and Uncertainty Analysis},
  author = {Joos, Jonas J. and Poelman, Dirk and Smet, Philippe F.},
  year = {2015},
  volume = {17},
  pages = {19058--19078},
  issn = {1463-9076},
  doi = {10.1039/C5CP02156A},
  file = {/Users/shyue/Zotero/storage/EHX3NFQR/2015 - Joos, Poelman, Smet - Phys. Chem. Chem. Phys.pdf},
  journal = {Phys. Chem. Chem. Phys.},
  number = {29}
}

@article{jorgensAg5PS4Cl2Ag15PS42007,
  title = {{{Ag5PS4Cl2}} and {{Ag15}}({{PS4}}){{4Cl3}} - {{Crystal}} Structures and Their Relation to {{Ag3PS4}}},
  author = {J{\"o}rgens, Stefan and Mewis, Albrecht},
  year = {2007},
  volume = {9},
  pages = {213--217},
  issn = {12932558},
  doi = {10.1016/j.solidstatesciences.2006.09.003},
  abstract = {Ag5PS4Cl2 and Ag15(PS4)4Cl3 are two new light green solids, which are characterized by single-crystal X-ray crystallography. Ag5PS4Cl2 crystallizes in the orthorhombic system (Amm2; Z = 2; a = 7.409(1) \textbackslash AA, b = 11.143(2) \textbackslash AA, c = 6.258(1) \textbackslash AA). The crystal structure consists of chains of corner-sharing tetrahedra running along [100] and built up by S2- and Cl- ions. The tetrahedra are centered alternately by phosphorus (four S neighbors) and Ag1 atoms (two S and two Cl). The contact with the chains is achieved via Ag2 ions, which are located a little bit outside of a triangular plane formed by S2- and Cl- ions. Ag15(PS4)4Cl3 crystallizes in the space group I over(4, -) 3 d (a = 14.838(4) \textbackslash AA; Z = 4). The main features of the crystal structure are the almost ideal PS4 and Ag(1)S4 tetrahedra, whereas the tetrahedral coordination of the Ag2 atoms built up by one Cl- and three S2- ions is markedly distorted. Concerning the arrangements of the tetrahedra both crystal structures show relationships to Ag3PS4 (enargite type), whose crystallographic data are given too in this paper. \textcopyright{} 2006 Elsevier Masson SAS. All rights reserved.},
  journal = {Solid State Sciences},
  keywords = {Crystal structure,Silver,Thiophosphate},
  number = {2}
}

@article{jorgensenDevelopmentTestingOPLS1996,
  title = {Development and {{Testing}} of the {{OPLS All}}-{{Atom Force Field}} on {{Conformational Energetics}} and {{Properties}} of {{Organic Liquids}}},
  author = {Jorgensen, William L. and Maxwell, David S. and {Tirado-Rives}, Julian},
  year = {1996},
  month = jan,
  volume = {118},
  pages = {11225--11236},
  issn = {0002-7863},
  doi = {10.1021/ja9621760},
  abstract = {The parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described. Parameters for both torsional and nonbonded energetics have been derived, while the bond stretching and angle bending parameters have been adopted mostly from the AMBER all-atom force field. The torsional parameters were determined by fitting to rotational energy profiles obtained from ab initio molecular orbital calculations at the RHF/6-31G*//RHF/6-31G* level for more than 50 organic molecules and ions. The quality of the fits was high with average errors for conformational energies of less than 0.2 kcal/mol. The force-field results for molecular structures are also demonstrated to closely match the ab initio predictions. The nonbonded parameters were developed in conjunction with Monte Carlo statistical mechanics simulations by computing thermodynamic and structural properties for 34 pure organic liquids including alkanes, alkenes, alcohols, ethers, acetals, thiols, sulfides, disulfides, aldehydes, ketones, and amides. Average errors in comparison with experimental data are 2\% for heats of vaporization and densities. The Monte Carlo simulations included sampling all internal and intermolecular degrees of freedom. It is found that such non-polar and monofunctional systems do not show significant condensed-phase effects on internal energies in going from the gas phase to the pure liquids.},
  file = {/Users/shyue/Zotero/storage/26ZCZG9S/1996 - Jorgensen, Maxwell, Tirado-Rives - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  keywords = {MD},
  number = {45}
}

@article{jorissenCalculationsElectronEnergy2010,
  title = {Calculations of Electron Energy Loss and X-Ray Absorption Spectra in Periodic Systems without a Supercell},
  author = {Jorissen, K and Rehr, J J},
  year = {2010},
  volume = {81},
  pages = {245124},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.81.245124},
  abstract = {Ab initio calculations of relativistic core-level electron-energy-loss\$\textbackslash backslash\$nspectra and x-ray absorption spectra in periodic systems are carried\$\textbackslash backslash\$nout using an impurity Green's function formalism without the need\$\textbackslash backslash\$nfor a supercell. The approach is based on a hybrid scheme incorporating\$\textbackslash backslash\$na reciprocal space calculation of the multiple-scattering equations,\$\textbackslash backslash\$ntogether with a real-space calculation of the excitation spectrum\$\textbackslash backslash\$nwith a statically screened core-hole potential. The approach accounts\$\textbackslash backslash\$nfor core-hole effects in deep-core spectroscopies of periodic systems\$\textbackslash backslash\$nwhile circumventing the supercell convergence issues encountered\$\textbackslash backslash\$nwith conventional band-structure codes. The approach is implemented\$\textbackslash backslash\$nin an extension of the real-space Green's function code FEFF. Illustrative\$\textbackslash backslash\$ncalculations are presented for the K edges of C (diamond) and Cu,\$\textbackslash backslash\$nand the N K edge of GaN.},
  file = {/Users/shyue/Zotero/storage/Z8DQ73AX/2010 - Jorissen, Rehr - Phys. Rev. B.pdf},
  journal = {Phys. Rev. B},
  keywords = {density,multiple,practical aspects,spectroscopy},
  number = {24}
}

@article{jornAtomisticModelingElectrode2013,
  title = {Atomistic {{Modeling}} of the {{Electrode}}\textendash{{Electrolyte Interface}} in {{Li}}-{{Ion Energy Storage Systems}}: {{Electrolyte Structuring}}},
  author = {Jorn, Ryan and Kumar, Revati and Abraham, Daniel P. and a. Voth, Gregory},
  year = {2013},
  month = feb,
  volume = {117},
  pages = {3747--3761},
  issn = {1932-7447},
  doi = {10.1021/jp3102282},
  abstract = {The solid electrolyte interface (SEI) forms as a result of side reactions between the electrolyte and electrode surfaces in Li-ion batteries and can adversely impact performance by impeding Li-ion transport and diminishing the storage capacity of the battery. To gain a detailed understanding of the impact of the SEI on electrolyte structure, atomistic molecular dynamics simulations of the electrode/electrolyte interface were performed in the presence and absence of the SEI under applied voltages. The composition of the SEI was guided by a wealth of data from experiments and allowed to vary across the simulations. A novel computational approach was implemented that showed significant computational speedup compared to fully polarizable electrode simulations, yet, retained the correct qualitative physics for the electrolyte. A force-matching algorithm was used to construct a new force field for the pure electrolyte, LiPF6 in ethylene carbonate, which was developed from ab initio molecular dynamics simulations. The electrode/electrolyte interface was included using a simple, physically motivated model, which includes the polarization of the conducting graphitic electrode by the electrolyte and the application of an external voltage. Changes in the structure of the electrolyte at the interface as a function of applied voltage, the thickness of the SEI layer, and composition of the SEI provide molecular level insight into the species present at these interfaces and potential clues to the effect of the SEI on transport. It is noted that, with increasing SEI thickness and LiF content, lithium ions are drawn closer to the SEI surface, which implies that these interfaces favor desolvation and promote more rapid lithium transport.},
  file = {/Users/shyue/Zotero/storage/SSEDLKUR/2013 - Jorn et al. - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C},
  number = {8}
}

@article{jungElectrochemicalSodiumIon2013,
  title = {Electrochemical {{Sodium Ion Intercalation Properties}} of {{Na2}}.{{7Ru4O9}} in {{Nonaqueous}} and {{Aqueous Electrolytes}}},
  author = {Jung, Y. H. and Hong, S.-T. and Kim, D. K.},
  year = {2013},
  month = apr,
  volume = {160},
  pages = {A897--A900},
  issn = {0013-4651},
  doi = {10.1149/2.113306jes},
  abstract = {This paper represents the first description of the electrochemical sodium ion intercalation properties of Na2.7Ru4O9 in both nonaqueous and aqueous electrolytes. Na2.7Ru4O9 was synthesized at 700\textendash 850{$\smwhtcircle$}C by solid-state reaction under Ar flow. It has single, double and triple chains of edge-sharing RuO6 octahedra and one-dimensional tunnels between them parallel to the b-axis, accommodating three different sites of Na1, Na2 and Na3. In an organic electrolyte (1 M NaClO4 in PC), Na2.7Ru4O9 shows three redox peaks in its cyclic voltammogram between 2.8 and 3.9 V vs. Na. In an aqueous (1 M Na2SO4) electrolyte, Na2.7Ru4O9 exhibits three anodic peaks during the first charge, similar to the behavior observed in the organic electrolyte. However, the three peaks become a single broad peak over the following cycles. Electrochemical data and ex-situ XRD results indicate that once Na ions are removed from the Na2.7Ru4O9 structure containing the maximum amount of sodium, only a portion (\textbackslash textless60\%) can be re-intercalated and that the aqueous electrolyte allows a lower reversible capacity than the nonaqueous electrolyte.},
  file = {/Users/shyue/Zotero/storage/AD9E6J57/2013 - Jung, Hong, Kim - Journal of the Electrochemical Society.pdf},
  journal = {Journal of the Electrochemical Society},
  number = {6}
}

@article{jungHighrateLonglifeLi4Ti5O122011,
  title = {A High-Rate Long-Life {{Li4Ti5O12}}/{{Li}}[{{Ni}} 0.{{45Co0}}.1 {{Mn1}}.45]{{O4}} Lithium-Ion Battery},
  author = {Jung, Hun Gi and Jang, Min Woo and Hassoun, Jusef and Sun, Yang Kook and Scrosati, Bruno},
  year = {2011},
  volume = {2},
  pages = {515--516},
  issn = {20411723},
  doi = {10.1038/ncomms1527},
  abstract = {Lithium batteries are receiving considerable attention as storage devices in the renewable energy and sustainable road transport fields. However, low-cost, long-life lithium batteries with higher energy densities are required to facilitate practical application. Here we report a lithium-ion battery that can be cycled at rates as high as 10 C has a life exceeding 500 cycles and an operating temperature range extending from - 20 to 55 \textdegree C. The estimated energy density is 260 W h kg - 1 , which is considerably higher than densities delivered by the presently available Li-ion batteries. \textcopyright{} 2011 Macmillan Publishers Limited. All rights reserved.},
  journal = {Nature Communications},
  number = {1}
}

@article{jungImprovedHighperformanceLithiumair2012,
  title = {An Improved High-Performance Lithium-Air Battery.},
  author = {Jung, Hun-Gi and Hassoun, Jusef and Park, Jin-Bum and Sun, Yang-Kook and Scrosati, Bruno},
  year = {2012},
  month = jan,
  volume = {4},
  pages = {579--85},
  issn = {1755-4349},
  doi = {10.1038/nchem.1376},
  abstract = {Although dominating the consumer electronics markets as the power source of choice for popular portable devices, the common lithium battery is not yet suited for use in sustainable electrified road transport. The development of advanced, higher-energy lithium batteries is essential in the rapid establishment of the electric car market. Owing to its exceptionally high energy potentiality, the lithium-air battery is a very appealing candidate for fulfilling this role. However, the performance of such batteries has been limited to only a few charge-discharge cycles with low rate capability. Here, by choosing a suitable stable electrolyte and appropriate cell design, we demonstrate a lithium-air battery capable of operating over many cycles with capacity and rate values as high as 5,000 mAh g(carbon)(-1) and 3 A g(carbon)(-1), respectively. For this battery we estimate an energy density value that is much higher than those offered by the currently available lithium-ion battery technology.},
  file = {/Users/shyue/Zotero/storage/5HVL5GBU/2012 - Jung et al. - Nature chemistry.pdf},
  journal = {Nature chemistry},
  number = {7},
  pmid = {22717445}
}

@article{jungIssuesChallengesBulkType2015,
  title = {Issues and {{Challenges}} for {{Bulk}}-{{Type All}}-{{Solid}}-{{State Rechargeable Lithium Batteries}} Using {{Sulfide Solid Electrolytes}}},
  author = {Jung, Yoon Seok and Oh, Dae Yang and Nam, Young Jin and Park, Kern Ho},
  year = {2015},
  volume = {742},
  pages = {n/a--n/a},
  issn = {00212148},
  doi = {10.1002/ijch.201400112},
  file = {/Users/shyue/Zotero/storage/DDPNGCJB/2015 - Jung et al. - Israel Journal of Chemistry.pdf},
  journal = {Israel Journal of Chemistry},
  keywords = {batteries,conducting materials,lithium,solid electrolyte,sulfides}
}

@article{jungLithiumfreeTransitionMetal2017,
  title = {Lithium-Free Transition Metal Monoxides for Positive Electrodes in Lithium-Ion Batteries},
  author = {Jung, Sung-kyun and Kim, Hyunchul and Cho, Min Gee and Cho, Sung-Pyo and Lee, Byungju and Kim, Hyungsub and Park, Young-Uk and Hong, Jihyun and Park, Kyu-young and Yoon, Gabin and Seong, Won Mo and Cho, Yongbeom and Oh, Myoung Hwan and Kim, Haegyeom and Gwon, Hyeokjo and Hwang, Insang and Hyeon, Taeghwan and Yoon, Won-Sub and Kang, Kisuk},
  year = {2017},
  month = jan,
  volume = {2},
  pages = {16208},
  issn = {2058-7546},
  doi = {10.1038/nenergy.2016.208},
  file = {/Users/shyue/Zotero/storage/9PE7EAYR/2017 - Jung et al. - Nature Energy.pdf},
  journal = {Nature Energy},
  number = {January}
}

@article{jungPhotoluminescencePhotocurrentsGaS2016,
  title = {Photoluminescence and {{Photocurrents}} of {{GaS}} 1\textendash{} x {{Se}} x {{Nanobelts}}},
  author = {Jung, Chan Su and Park, Kidong and Shojaei, Fazel and Oh, Jin Young and Im, Hyung Soon and Lee, Jung Ah and Jang, Dong Myung and Park, Jeunghee and Myoung, NoSung and Lee, Chang-Lyoul and Lee, Jong Woon and Song, Jae Kyu and Kang, Hong Seok},
  year = {2016},
  month = aug,
  volume = {28},
  pages = {5811--5820},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b02101},
  abstract = {Two-dimensional layered structures have recently drawn worldwide attention because of their intriguing optical and electrical properties. GaS and GaSe are attractive layered materials owing to their wide band gap. Herein, we synthesized GaS1\textendash xSex belt-type multilayers (nanobelts) with uniform morphology ([2{$\overline 1\overline 1$}0] hexagonal-phase long axis) by a chemical vapor transport method, and investigate their composition-dependent optical and optoelectronic properties. The GaS1\textendash xSex exhibited strong visible-range photoluminescence at 490\textendash 620 nm (2.0\textendash 2.5 eV), with a unique composition dependence: longer decay time for the S-rich compositions (x {$\leq$}