text:
ronenergylossSpectraStructural1998,
  title = {Electron-Energy-Loss Spectra and the Structural Stability of Nickel Oxide: {{An LSDA}}+{{U}} Study},
  author = {Dudarev, S L and Botton, G A and Savrasov, S Y and Humphreys, C J and Sutton, A P},
  year = {1998},
  volume = {57},
  pages = {1505--1509},
  issn = {0163-1829},
  abstract = {We demonstrate how by taking better account of electron correlations in the 3d shell of metal ions in nickel oxide it is possible to improve the description of both electron energy loss spectra and parameters characterizing the structural stability of the material compared with local spin density functional theory.},
  file = {/Users/shyue/Zotero/storage/IX69PMMK/1998 - Dudarev et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  keywords = {APPROXIMATION,BAND THEORY,DENSITY-FUNCTIONAL THEORY,MOTT INSULATORS,NIO,STATE,TRANSITION-METAL MONOXIDES},
  number = {3}
}

@article{duDensityFunctionalCalculations2015,
  title = {Density Functional Calculations of Native Defects in {{CH}}\textbackslash textlessinf\textbackslash textgreater3\textbackslash textless/Inf\textbackslash{{textgreaterNH}}\textbackslash textlessinf\textbackslash textgreater3\textbackslash textless/Inf\textbackslash{{textgreaterPbI}}\textbackslash textlessinf\textbackslash textgreater3\textbackslash textless/Inf\textbackslash textgreater: {{Effects}} of Spin - {{Orbit}} Coupling and Self-Interaction Error},
  author = {Du, Mao Hua},
  year = {2015},
  volume = {6},
  pages = {1461--1466},
  issn = {19487185},
  doi = {10.1021/acs.jpclett.5b00199},
  file = {/Users/shyue/Zotero/storage/4L2SJKHY/2015 - Du - Journal of Physical Chemistry Letters.pdf},
  journal = {Journal of Physical Chemistry Letters},
  keywords = {CH\\textlessinf\\textgreater3\\textless/inf\\textgreaterNH\\textlessinf\\textgreater3\\textless/inf\\textgreaterPbI\\textlessinf\\textgreater3\\textless/inf\\textgreater,defects,density functional calculation,hybrid functional,self-interaction error,spin-orbit coupling},
  number = {8}
}

@incollection{dudneyGlassCeramicElectrolytes2003,
  title = {Glass and Ceramic Electrolytes for Lithium and Lithium-Ion Batteries},
  author = {Dudney, NJ},
  year = {2003},
  file = {/Users/shyue/Zotero/storage/97DR83JZ/2003 - Dudney - Unknown.pdf}
}

@article{dudutaSemiSolidLithiumRechargeable2011,
  title = {Semi-{{Solid Lithium Rechargeable Flow Battery}}},
  author = {Duduta, Mihai and Ho, Bryan and Wood, Vanessa C. and Limthongkul, Pimpa and Brunini, Victor E. and Craig Carter, W. and Chiang, Yet-Ming},
  year = {2011},
  month = may,
  pages = {n/a--n/a},
  issn = {16146832},
  doi = {10.1002/aenm.201100152},
  file = {/Users/shyue/Zotero/storage/JNFTEJXZ/2011 - Duduta et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@article{duEffectsVacanciesSi2008,
  title = {Effects of {{O}} Vacancies and {{N}} or {{Si}} Substitutions on {{Li}}+ Migration in {{Li3PO4}} Electrolytes from First Principles},
  author = {Du, Yaojun and Holzwarth, N.},
  year = {2008},
  month = nov,
  volume = {78},
  pages = {1--13},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.78.174301},
  abstract = {As a first step toward optimizing solid-state electrolyte materials, we have constructed realistic models of various types of isolated defects in crystalline Li3PO4 involving O vacancies and N and Si dopants, and have used first-principles calculational methods to study their effects on the production and migration of mobile Li ions. We find that mobile Li-ion vacancies are stabilized by removing oxygen from the lattice, which, in turn, causes the rebonding of nearby phosphate groups to form O3P-O-PO3 POP structures embedded in the crystal. In the presence of nitrogen in the system, the POP structures can be further stabilized by replacing the bridging oxygen with nitrogen. We examine the electronic and geometric structures of these stable POP and O3P-N-PO3 PNP defects which are prototypes of chain structures found in thin-film lithium phosphorus oxynitride LiPON electrolytes. We also find that mobile interstitial Li ions are stabilized by N or Si dopants substituting for O or P host ions and forming PO3N or SiO4 defects, respectively. In all of these cases, the defect not only stabilizes extrinsic mobile ions but also provides traps for the ions to escape into the bulk regions of the crystal by as much as 1.5 eV for the vacancies and 0.9 eV for the interstitials. On the other hand, migration barriers for diffusion steps near the defects are as small as 0.4\textendash 0.6 eV for the vacancies and 0.2\textendash 0.3 eV for the interstitials. Extrapolating our results to crystals with appreciable concentrations of defects, we find that our results compare favorably with experimental migration energies reported in the literature.},
  file = {/Users/shyue/Zotero/storage/LYYH2SWY/2008 - Du, Holzwarth - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {17}
}

@article{duExploringLongwaveInfrared2016,
  title = {Exploring Long-Wave Infrared Transmitting Materials with {{AxBy}} Form: {{First}}-Principles Gene-like Studies},
  author = {Du, Jia-Ren and Chen, Nian-Ke and Li, Xian-Bin and Xie, Sheng-Yi and Tian, Wei Quan and Wang, Xian-Yin and Tu, Hai-Ling and Sun, Hong-Bo},
  year = {2016},
  volume = {6},
  pages = {21912},
  issn = {2045-2322},
  doi = {10.1038/srep21912},
  file = {/Users/shyue/Zotero/storage/ZCVSDK3I/2016 - Du et al. - Scientific Reports.pdf},
  journal = {Scientific Reports},
  number = {February}
}

@article{duffortUptakeCOLayered2015,
  title = {Uptake of {{CO}} 2 in {{Layered P2}}-{{Na}} 0.67 {{Mn}} 0.5 {{Fe}} 0.5 {{O}} 2 : {{Insertion}} of {{Carbonate Anions}}},
  author = {Duffort, Victor and Talaie, Elahe and Black, Robert and Nazar, Linda F.},
  year = {2015},
  month = apr,
  volume = {27},
  pages = {2515--2524},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b00097},
  file = {/Users/shyue/Zotero/storage/NUW4JVCX/2015 - Duffort et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {7}
}

@article{duFirstprinciplesStudyLiPON2010,
  title = {First-Principles Study of {{LiPON}} and Related Solid Electrolytes},
  author = {a. Du, Yaojun and Holzwarth, N. a. W.},
  year = {2010},
  month = may,
  volume = {81},
  pages = {1--15},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.81.184106},
  abstract = {Lithium phosphorus oxynitride materials have been investigated for many years, especially in relation to the thin-film electrolyte LiPON, developed at Oak Ridge National Laboratory. We have carried out first-principles simulations of related crystalline materials as a first step toward understanding the sources of stability and mechanisms of Li-ion conductivity in these materials. In addition to a comprehensive survey of known crystalline materials related to LiPON, we have also predicted some materials. For example, starting with crystalline LiPO3 which has twisted phosphate chains, we considered the possibility of modifying the structure by substituting N and Li for O. The optimized structures were computed to have regularized phosphate chains which form planar -P-N-P-N- backbones. To the best of our knowledge, the predicted crystals, which we call s1-Li2PO2N with a 24-atom unit cell and s2-Li2PO2N with a 12-atom unit cell, have not yet been observed experimentally. We suggest several possible exothermic reaction pathways to synthesize these crystals.},
  file = {/Users/shyue/Zotero/storage/EUY4J3BP/2010 - Du, Holzwarth - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {18}
}

@article{duLiIonDiffusion2007,
  title = {Li {{Ion Diffusion Mechanisms}} in the {{Crystalline Electrolyte}} {$\gamma$}-{{Li}}[Sub 3]{{PO}}[Sub 4]},
  author = {a. Du, Yaojun and Holzwarth, N. a. W.},
  year = {2007},
  volume = {154},
  pages = {A999},
  issn = {00134651},
  doi = {10.1149/1.2772200},
  file = {/Users/shyue/Zotero/storage/7HS4ZXWF/2007 - Du, Holzwarth - Journal of The Electrochemical Society(2).pdf},
  journal = {Journal of The Electrochemical Society},
  number = {11}
}

@article{duMechanismsLiDiffusion2007,
  title = {Mechanisms of {{Li}}+ Diffusion in Crystalline {$\gamma$}- and {$\beta$}-{{Li3PO4}} Electrolytes from First Principles},
  author = {Du, Yaojun and Holzwarth, N.},
  year = {2007},
  month = nov,
  volume = {76},
  pages = {1--14},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.76.174302},
  abstract = {Recently, there has been significant interest in developing solid-state lithium ion electrolytes for use in batteries and related technologies. We have used first-principles modeling techniques based on densityfunctional theory and the nudged elastic band method to examine possible Li ion diffusion mechanisms in idealized crystals of the electrolyte material Li3PO4 in both the and crystalline forms, considering both vacancy and interstitial processes to find the migration energies Em. We find that interstitial diffusion via an interstitialcy mechanism involving the concerted motion of an interstitial Li ion and a neighboring lattice Li ion may provide the most efficient ion transport in Li3PO4. Ion transport in undoped crystals depends on the formation of vacancy-interstitial pairs requiring an additional energy Ef, which results in a thermal activation energy EA=Em+Ef /2. The calculated values of EA are in excellent agreement with single crystal measurements on -Li3PO4. Our results examine the similarities and differences between the diffusion processes in the and crystal structures. In addition, we analyze the zone center phonon modes in both crystals in order to further validate our calculations with experimental measurements and to determine the range of vibrational frequencies associated with Li ion motions which might contribute to the diffusion processes.},
  file = {/Users/shyue/Zotero/storage/FDSLKZGV/2007 - Du, Holzwarth - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {17}
}

@article{dunningjrGaussianBasisSets1989,
  title = {Gaussian Basis Sets for Use in Correlated Molecular Calculations. {{I}}. {{The}} Atoms Boron through Neon and Hydrogen},
  author = {Dunning Jr, TH},
  year = {1989},
  volume = {90},
  pages = {1007},
  file = {/Users/shyue/Zotero/storage/J4T97XX4/1989 - Dunning Jr - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  number = {2}
}

@article{dunstanLargeScaleComputational2016,
  title = {Large Scale Computational Screening and Experimental Discovery of Novel Materials for High Temperature {{CO2}} Capture},
  author = {Dunstan, Matthew T. and Jain, Anubhav and Liu, Wen and Ong, Shyue Ping and Liu, Tao and Lee, Jeongjae and Persson, Kristin A. and Scott, Stuart A. and Dennis, John S. and Grey, Clare P.},
  year = {2016},
  volume = {9},
  pages = {1346--1360},
  issn = {1754-5692},
  doi = {10.1039/C5EE03253A},
  abstract = {The implementation of large-scale carbon dioxide capture and storage (CCS) is dependent on finding materials that satisfy several different criteria, the most important being minimising the energy load imposed on the power plant to run the process. The most mature CCS technology, amine scrubbing, leads to a loss of 30\% of the electrical work output of the power station without capture, which is far too high for widespread deployment. High-temperature CO 2 absorption looping has emerged as a technology that has the potential to deliver much lower energy penalties, but further work is needed to find and develop an optimal material. We have developed a combined computational and experimental methodology to predict new materials that should have desirable properties for CCS looping, and then select promising candidates to experimentally validate these predictions. This work not only has discovered novel materials for use in high-temperature CCS looping, but analysis of the entirety of the screening enables greater insights into new design strategies for future development.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/QMB478K9/2016 - Dunstan et al. - Energy Environ. Sci.pdf},
  journal = {Energy Environ. Sci.},
  number = {4}
}

@article{dymshitsElectronicStructureMetal2015,
  title = {The Electronic Structure of Metal Oxide/Organo Metal Halide Perovskite Junctions in Perovskite Based Solar Cells},
  author = {Dymshits, Alex and Henning, Alex and Segev, Gideon and Rosenwaks, Yossi and Etgar, Lioz},
  year = {2015},
  volume = {5},
  pages = {8704},
  issn = {2045-2322},
  doi = {10.1038/srep08704},
  journal = {Scientific Reports}
}

@article{dymshitsHighVoltageHole2014,
  title = {High Voltage in Hole Conductor Free Organo Metal Halide Perovskite Solar Cells},
  author = {Dymshits, Alex and Rotem, Amit and Etgar, Lioz},
  year = {2014},
  volume = {2},
  pages = {20776--20781},
  issn = {2050-7488},
  doi = {10.1039/c4ta05613b},
  journal = {Journal of Materials Chemistry A},
  number = {48}
}

@article{eagarBringingNewMaterials1995,
  title = {Bringing New Materials to Market},
  author = {Eagar, Thomas W.},
  year = {1995},
  volume = {98},
  journal = {Technology Review},
  number = {2}
}

@article{eamesIonicTransportHybrid2015,
  title = {Ionic Transport in Hybrid Lead Iodide Perovskite Solar Cells},
  author = {Eames, Christopher and Frost, Jarvist M. and Barnes, Piers R. F. and O'Regan, Brian C. and Walsh, Aron and Islam, M. Saiful},
  year = {2015},
  volume = {6},
  pages = {7497},
  issn = {2041-1723},
  doi = {10.1038/ncomms8497},
  abstract = {Solar cells based on organic\textendash inorganic halide perovskites have recently shown rapidly rising power conversion efficiencies, but exhibit unusual behaviour such as current\textendash voltage hysteresis and a low-frequency giant dielectric response. Ionic transport has been suggested to be an important factor contributing to these effects; however, the chemical origin of this transport and the mobile species are unclear. Here, the activation energies for ionic migration in methylammonium lead iodide (CH3NH3PbI3) are derived from first principles, and are compared with kinetic data extracted from the current\textendash voltage response of a perovskite-based solar cell. We identify the microscopic transport mechanisms, and find facile vacancy-assisted migration of iodide ions with an activation energy of 0.6 eV, in good agreement with the kinetic measurements. The results of this combined computational and experimental study suggest that hybrid halide perovskites are mixed ionic\textendash electronic conductors, a finding that has major implications for solar cell device architectures.},
  file = {/Users/shyue/Zotero/storage/2KNK9ZM8/2015 - Eames et al. - Nature Communications.pdf},
  journal = {Nature Communications},
  number = {May}
}

@article{earleDistillationVolatilityIonic2006,
  title = {The Distillation and Volatility of Ionic Liquids},
  author = {Earle, MJ and Esperan{\c c}a, JMSS and Gilea, MA and Lopes, JNC and Rebelo, LPN and Magee, JW and Seddon, Kenneth R. and Widegren, JA},
  year = {2006},
  volume = {439},
  pages = {831--834},
  doi = {10.1038/nature04451},
  file = {/Users/shyue/Zotero/storage/D4TV7D7T/2006 - Earle et al. - Nature.pdf},
  journal = {Nature},
  number = {February}
}

@article{earleIonicLiquidsGreen2000,
  title = {Ionic Liquids. {{Green}} Solvents for the Future},
  author = {Earle, MJ and Seddon, KR},
  year = {2000},
  volume = {72},
  pages = {1391--1398},
  file = {/Users/shyue/Zotero/storage/UHM7KI3C/2000 - Earle, Seddon - Pure and applied chemistry.pdf},
  journal = {Pure and applied chemistry},
  number = {7}
}

@article{ebnerXRayTomographyPorous2013,
  title = {X-{{Ray Tomography}} of {{Porous}}, {{Transition Metal Oxide Based Lithium Ion Battery Electrodes}}},
  author = {Ebner, Martin and Geldmacher, Felix and Marone, Federica and Stampanoni, Marco and Wood, Vanessa},
  year = {2013},
  month = mar,
  pages = {n/a--n/a},
  issn = {16146832},
  doi = {10.1002/aenm.201200932},
  file = {/Users/shyue/Zotero/storage/ZYENJ2U3/2013 - Ebner et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@book{EbookWhiteIntroduction,
  title = {Ebook {{White}}, {{Introduction}} to {{Atomic Spectra}} (1934)({{ASIN B000HKNGN6}}).Pdf},
  file = {/Users/shyue/Zotero/storage/LKHTUADA/Unknown - Unknown - Unknown(3).pdf}
}

@article{egashiraPreparationQuaternaryAmmoniumbased2004,
  title = {The Preparation of Quaternary Ammonium-Based Ionic Liquid Containing a Cyano Group and Its Properties in a Lithium Battery Electrolyte},
  author = {Egashira, Minato and Okada, Shigeto and Yamaki, Jun-ichi and Dri, Diego Alejandro and Bonadies, Francesco and Scrosati, Bruno},
  year = {2004},
  volume = {138},
  pages = {240--244},
  doi = {10.1016/j.jpowsour.2004.06.022},
  file = {/Users/shyue/Zotero/storage/LG33KXXN/2004 - Egashira et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {cyano group,ionic liquid,lithium battery}
}

@book{egertonElectronEnergyLossSpectroscopy2011,
  title = {Electron {{Energy}}-{{Loss Spectroscopy}} in the {{Electron Microscope}}},
  author = {Egerton, R.F.},
  year = {2011},
  publisher = {{Springer US}},
  address = {{Boston, MA}},
  doi = {10.1007/978-1-4419-9583-4},
  abstract = {The development of electron energy-loss spectroscopy within the last 15 years has been remarkable. This progress is partly due to improvements in instrumentation, such as the successful correction of spherical (and more recently chromatic) aberra- tion of electron lenses, allowing sub-Angstrom spatial resolution inTEMandSTEM images and (in combination with Schottky and field-emission sources) much higher current in a focused probe. The incorporation of monochromators in commercial TEMs has improved the energy resolution to 0.1 eV, with further improvements promised. These advances have required close attention to the mechanical and elec- trical stability of the TEM, including thermal, vibrational, and acoustical isolation. The energy-loss spectrometer has been improved with a fast electrostatic shutter, allowing millisecond acquisition of an entire spectrum and almost simultaneous recording of the low-loss and core-loss regions. Advances in computer software have made routine such processes as spectral and spatial deconvolution, spectrum-imaging, and multivariate statistical analysis. Programs for implementing density functional and multiple-scattering calculations to predict spectral fine structure have become more widely available. Taken together, these improvements have helped to ensure that EELS can be applied to real materials problems as well as model systems; the technique is no longer mainly a playground for physicists. Another consequence is that radiation damage is seen to be a limiting factor in electron beam microanalysis. One response has the development of TEMs that can achieve atomic resolution at lower accelerat- ing voltage, in an attempt to maximize the information/damage ratio. There is also considerable interest in the use of lasers in combination with TEM-EELS, the aim being picosecond or femtosecond time resolution, in order to study excited states and perhaps even to conquer radiation damage. For the third edition of this textbook, I have kept the previous structure intact. However, the reading list and historical section of Chapter 1 have been updated. In Chapter 2, I have retained but shortened the discussion of serial recording, making room for more information on monochromator designs and new electron detectors. In Chapter 3, I have added material on energy losses due to elastic scat- tering, retardation and Cerenkov effects, core excitation in anisotropic materials, and the delocalization of inelastic scattering. Chapter 4 no\textbackslash ldots},
  isbn = {978-1-4419-9582-7}
}

@article{ehrenbergCrystalMagneticStructures2009,
  title = {Crystal and Magnetic Structures of Electrochemically Delithiated {{Li1}}-{{xCoPO4}} Phases},
  author = {Ehrenberg, Helmut and Bramnik, Natalia N. and Senyshyn, Anatoliy and Fuess, Hartmut},
  year = {2009},
  volume = {11},
  pages = {18--23},
  issn = {12932558},
  doi = {10.1016/j.solidstatesciences.2008.04.017},
  file = {/Users/shyue/Zotero/storage/XPN7Q9QE/2009 - Ehrenberg et al. - Solid State Sciences.pdf},
  journal = {Solid State Sciences},
  keywords = {antiferromagnetic structure,cathode material,li-ion batteries,magnetic properties,neutron diffraction,olivine-type structures,phosphoolivines},
  number = {1}
}

@article{eklundDiscoveryTernaryNanolaminated2012,
  title = {Discovery of the {{Ternary Nanolaminated Compound Nb}}\_\{2\}{{GeC}} by a {{Systematic Theoretical}}-{{Experimental Approach}}},
  author = {Eklund, Per and Dahlqvist, Martin and Tengstrand, Olof and Hultman, Lars and Lu, Jun and Nedfors, Nils and Jansson, Ulf and Ros{\'e}n, Johanna},
  year = {2012},
  month = jul,
  volume = {109},
  pages = {2--5},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.109.035502},
  abstract = {Since the advent of theoretical materials science some 60 years ago, there has been a drive to predict and design new materials in silicio. Mathematical optimization procedures to determine phase stability can be generally applicable to complex ternary or higher-order materials systems where the phase diagrams of the binary constituents are sufficiently known. Here, we employ a simplex-optimization procedure to predict new compounds in the ternary Nb-Ge-C system. Our theoretical results show that the hypothetical Nb2GeC is stable, and excludes all reasonably conceivable competing hypothetical phases. We verify the existence of the Nb2GeC phase by thin film synthesis using magnetron sputtering. This hexagonal nanolaminated phase has a and c lattice parameters of 3:24 A and 12.82 A \textdegree{} .},
  file = {/Users/shyue/Zotero/storage/ASZ2GBAT/2012 - Eklund et al. - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {3}
}

@article{ellinghamReducibilityOxidesSulfides1944,
  title = {Reducibility of Oxides and Sulfides in Metallurgical Processes},
  author = {Ellingham, H J T},
  year = {1944},
  volume = {63},
  pages = {125},
  journal = {J Soc Chem Ind (London)}
}

@article{ellisCommentAliovalentSubstitutions2009,
  title = {Comment on "{{Aliovalent Substitutions}} in {{Olivine Lithium Iron Phosphate}} and {{Impact}} on {{Structure}} and {{Properties}}"},
  author = {Ellis, Brian L. and Wagemaker, Marnix and Mulder, Fokko M. and Nazar, Linda F.},
  year = {2009},
  pages = {NA--NA},
  issn = {1616301X},
  doi = {10.1002/adfm.200900673},
  file = {/Users/shyue/Zotero/storage/MCLFWUMJ/2009 - Ellis et al. - Advanced Functional Materials.pdf},
  journal = {Advanced Functional Materials}
}

@article{ellisCrystalStructureElectrochemical2010,
  title = {Crystal {{Structure}} and {{Electrochemical Properties}} of {{A2MPO4F Fluorophosphates}} ({{A}} = {{Na}}, {{Li}}; {{M}} = {{Fe}}, {{Mn}}, {{Co}}, {{Ni}}) \textdagger},
  author = {Ellis, Brian L. and Makahnouk, W. R. Michael and {Rowan-Weetaluktuk}, W. N. and Ryan, D. H. and Nazar, Linda F.},
  year = {2010},
  month = feb,
  volume = {22},
  pages = {1059--1070},
  issn = {0897-4756},
  doi = {10.1021/cm902023h},
  abstract = {We report new solid state and hydrothermal synthetic routes to (Li,Na)2FePO4F that incorporate carbon-containing additives and result in good electrochemical properties of this Li (or Na) ion electrode material. Single crystal X-ray diffraction analysis of Na2FePO4F prepared by flux growth confirms the unusual structural features of this compound that include pairs of face-sharing metal octahedra and [6 \th{} 1] coordination of the sodium ions. Facile Na-Li ion-exchange occurs upon reflux with lithium salts, upon electrochemical cycling in a cell (vs. Li), and also in a cell simply equilibrated at OCV. The material does not exhibit typical two-phase behavior on electrochemical cycling. A combination of a redox process which occurs with little structural strain, and ion scrambling give rise to a solid solution-like sloping voltage profile on charge-discharge, although localization of the Fe2\th/3\th{} in the mixed valence single phase intermediate, Na1.5FePO4F drives a very small structural distortion. Temperature-dependentM\texteuro ossbauer spectroscopy measurements confirm this localization, at least on short time scales (10-8 s), which persists to 370 C. Finally, polycrystalline powders of other members of this family of compounds (Na2CoPO4F, Na2NiPO4F) were synthesized for the first time. Na2CoPO4F has a Co2\th{} /Co3\th{} potential near 4.8 V.Mixed-metal phosphates of the form Na2(Fe1-xMx)PO4F, where M = Co, Mg, were also synthesized and found to be promising positive electrode materials for Li-ion or Na-ion energy storage devices.},
  file = {/Users/shyue/Zotero/storage/594A8S7L/2010 - Ellis et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {3}
}

@article{ellisMultifunctionalIronbasedPhosphate2007,
  title = {A Multifunctional 3.5 {{V}} Iron-Based Phosphate Cathode for Rechargeable Batteries.},
  author = {Ellis, B L and Makahnouk, W R M and Makimura, Y and Toghill, K and Nazar, L F},
  year = {2007},
  month = oct,
  volume = {6},
  pages = {749--53},
  issn = {1476-1122},
  doi = {10.1038/nmat2007},
  abstract = {In the search for new positive-electrode materials for lithium-ion batteries, recent research has focused on nanostructured lithium transition-metal phosphates that exhibit desirable properties such as high energy storage capacity combined with electrochemical stability. Only one member of this class\textendash the olivine LiFePO(4) (ref. 3)\textendash has risen to prominence so far, owing to its other characteristics, which include low cost, low environmental impact and safety. These are critical for large-capacity systems such as plug-in hybrid electric vehicles. Nonetheless, olivine has some inherent shortcomings, including one-dimensional lithium-ion transport and a two-phase redox reaction that together limit the mobility of the phase boundary. Thus, nanocrystallites are key to enable fast rate behaviour. It has also been suggested that the long-term economic viability of large-scale Li-ion energy storage systems could be ultimately limited by global lithium reserves, although this remains speculative at present. (Current proven world reserves should be sufficient for the hybrid electric vehicle market, although plug-in hybrid electric vehicle and electric vehicle expansion would put considerable strain on resources and hence cost effectiveness.) Here, we report on a sodium/lithium iron phosphate, A(2)FePO(4)F (A=Na, Li), that could serve as a cathode in either Li-ion or Na-ion cells. Furthermore, it possesses facile two-dimensional pathways for Li+ transport, and the structural changes on reduction-oxidation are minimal. This results in a volume change of only 3.7\% that\textendash unlike the olivine\textendash contributes to the absence of distinct two-phase behaviour during redox, and a reversible capacity that is 85\% of theoretical.},
  file = {/Users/shyue/Zotero/storage/WI82VLS9/2007 - Ellis et al. - Nature materials.pdf},
  journal = {Nature materials},
  number = {10},
  pmid = {17828278}
}

@article{ellisNanostructuredMaterialsLithiumion2007,
  title = {Nanostructured Materials for Lithium-Ion Batteries: {{Surface}} Conductivity vs. Bulk Ion/Electron Transport},
  author = {Ellis, B. and Subramanya Herle, P. and Rho, Y.-H. and Nazar, L. F. and Dunlap, R. and Perry, Laura K. and Ryan, D. H.},
  year = {2007},
  volume = {134},
  pages = {119},
  issn = {1359-6640},
  doi = {10.1039/b602698b},
  file = {/Users/shyue/Zotero/storage/544C8PKM/2007 - Ellis et al. - Faraday Discussions.pdf},
  journal = {Faraday Discussions}
}

@article{ellisPositiveElectrodeMaterials2010,
  title = {Positive {{Electrode Materials}} for {{Li}}-{{Ion}} and {{Li}}-{{Batteries}}},
  author = {Ellis, Brian L. and Lee, Kyu Tae and Nazar, Linda F.},
  year = {2010},
  pages = {100120101903090},
  issn = {0897-4756},
  doi = {10.1021/cm902696j},
  file = {/Users/shyue/Zotero/storage/WDQVK9HE/2010 - Ellis, Lee, Nazar - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{ellisSmallPolaronHopping2006,
  title = {Small Polaron Hopping in {{Li}}(x){{FePO4}} Solid Solutions: Coupled Lithium-Ion and Electron Mobility.},
  author = {Ellis, Brian and Perry, Laura K and Ryan, Dominic H and Nazar, L F},
  year = {2006},
  month = sep,
  volume = {128},
  pages = {11416--22},
  issn = {0002-7863},
  doi = {10.1021/ja0614114},
  abstract = {Transition metal phosphates such as LiFePO(4) have been recognized as very promising electrodes for lithium-ion batteries because of their energy storage capacity combined with electrochemical and thermal stability. A key issue in these materials is to unravel the factors governing electron and ion transport within the lattice. Lithium extraction from LiFePO(4) results in a two-phase mixture with FePO(4) that limits the power characteristics owing to the low mobility of the phase boundary. This boundary is a consequence of low solubility of the parent phases, and its mobility is impeded by slow migration of the charge carriers. In principle, these limitations could be diminished in a solid solution, Li(x)FePO(4). Here, we show that electron delocalization in the solid solution phases formed at elevated temperature is due to rapid small polaron hopping and is unrelated to consideration of the band gap. We give the first experimental evidence for a strong correlation between electron and lithium delocalization events that suggests they are coupled. Furthermore, the exquisite frequency sensitivity of M\"ossbauer measurements provides direct insight into the electron hopping rate.},
  file = {/Users/shyue/Zotero/storage/8WKKBNJ2/2006 - Ellis et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {35},
  pmid = {16939264}
}

@article{ellisSodiumSodiumionEnergy2012,
  title = {Sodium and Sodium-Ion Energy Storage Batteries},
  author = {Ellis, Brian L. and Nazar, Linda F.},
  year = {2012},
  month = aug,
  volume = {16},
  pages = {168--177},
  issn = {13590286},
  doi = {10.1016/j.cossms.2012.04.002},
  abstract = {Owing to almost unmatched volumetric energy density, Li-ion batteries have dominated the portable electronics industry and solid state electrochemical literature for the past years. Not only will that continue, but they are also now powering plug-in hybrid electric vehicles and electric vehicles. In light of possible concerns over rising lithium costs in the future, Na and Na-ion batteries have re-emerged as candidates for medium and large-scale stationary energy storage, especially as a result of heightened interest in renewable energy sources that provide intermittent power which needs to be load-levelled. The sodium-ion battery field presents many solid state materials design challenges, and rising to that call in the past couple of years, several reports of new sodium-ion technologies and electrode materials have surfaced. These range from high-temperature air electrodes to new layered oxides, polyanion-based materials, carbons and other insertion materials for sodium-ion batteries, many of which hold promise for future sodium-based energy storage applications. In this article, the challenges of current high- temperature sodium technologies including Na/S and Na/NiCl2 and new molten sodium technology, sodium\textendash air are summarized. Recent advancements in positive and negative electrode materials suitable for Na-ion and hybrid Na/Li-ion cells are reviewed, along with the prospects for future developments.},
  file = {/Users/shyue/Zotero/storage/MMZMZ7B9/2012 - Ellis, Nazar - Current Opinion in Solid State and Materials Science(3).pdf},
  journal = {Current Opinion in Solid State and Materials Science},
  number = {4}
}

@article{emeryHighThroughputComputationalScreening2016,
  title = {High-{{Throughput Computational Screening}} of {{Perovskites}} for {{Thermochemical Water Splitting Applications}}},
  author = {Emery, Antoine A and Saal, James E and Kirklin, Scott and Hegde, Vinay I and Wolverton, Chris},
  year = {2016},
  month = jun,
  pages = {acs.chemmater.6b01182},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b01182},
  file = {/Users/shyue/Zotero/storage/ENXZLFTJ/2016 - Emery et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{emeryHighthroughputDFTCalculations2017,
  title = {High-Throughput {{DFT}} Calculations of Formation Energy, Stability and Oxygen Vacancy Formation Energy of {{ABO3}} Perovskites},
  author = {Emery, Antoine A. and Wolverton, Chris},
  year = {2017},
  month = oct,
  volume = {4},
  pages = {170153},
  issn = {2052-4463},
  doi = {10.1038/sdata.2017.153},
  file = {/Users/shyue/Zotero/storage/KTEKWIIT/2017 - Emery, Wolverton - Scientific Data.pdf},
  journal = {Scientific Data},
  number = {May}
}

@article{emeryMechanismHightemperatureSuperconductivity1988,
  title = {Mechanism for High-Temperature Superconductivity},
  author = {Emery, V. J. and Reiter, G.},
  year = {1988},
  month = sep,
  volume = {38},
  pages = {4547--4556},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.38.4547},
  abstract = {An explanation of the mechanism for high-temperature superconductivity is given, based upon a strong-coupling analysis of the extended Hubbard model previously introduced by one of us. The basic carriers are oxygen-hole quasiparticles in per orbitals, whose spin is strongly correlated with that of adjacent copper holes. These quasiparticles interact through the enhanced superexchange of the associated spins on the Cu sites, and an enhanced zero-point motion of the surrounding Cu holes. These are nonretarded attractive interactions whose strength increases as the oxygencopper Coulomb repulsion increases and can be strong enough, for realistic parameters, to overcome the direct oxygen-oxygen Coulomb repulsion. The superconducting transition temperature that results is proportional to the Fermi energy of the oxygen holes.},
  file = {/Users/shyue/Zotero/storage/RPTNC47K/1988 - Emery, Reiter - Physical Review B(2).pdf},
  journal = {Physical Review B},
  number = {7}
}

@article{emeryQuasiparticlesCopperoxygenPlanes1988,
  title = {Quasiparticles in the Copper-Oxygen Planes of High-{{T}}\_\{c\} Superconductors: {{An}} Exact Solution for a Ferromagnetic Background},
  author = {Emery, V. J. and Reiter, G.},
  year = {1988},
  month = dec,
  volume = {38},
  pages = {11938--11941},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.38.11938},
  abstract = {A model for a mobile hole in the copper oxide planes of high-temperature superconductors is solved exactly. The hole moves on the oxygen atoms through a lattice of spins localized on the copper atoms. In order to obtain a solvable problem, it is assumed that the copper atoms provide a ferromagnetic background. The resulting quasiparticles have both charge and spin in contrast to the Cu-0 singlets occurring in proposed effective single-band Hubbard models derived from the Cu-0 network. Thus these two models of high-temperature superconductors may have different low-energy physics.},
  file = {/Users/shyue/Zotero/storage/RP47XYAF/1988 - Emery, Reiter - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {16}
}

@article{eminLatticeRelaxationSmallPolaron1971,
  title = {Lattice {{Relaxation}} and {{Small}}-{{Polaron Hopping Motion}}},
  author = {Emin, David},
  year = {1971},
  month = nov,
  volume = {4},
  pages = {3639--3651},
  issn = {0556-2805},
  doi = {10.1103/PhysRevB.4.3639},
  abstract = {The three-dimensional analog of Holstein's molecular crystal model is utilized as the basis for a study of the relaxation of the lattice after a small-polaron hop. In particular, it is shown explicitly that the time-dependent activationlike energy arising in the previously developed theory of correlated small-polaron hopping motion is directly related to the actual relaxation of the lattice from the distorted configuration it must assume to facilitate a small-polaron hop. That is, the time dependence of this "activation energy" and the concomitant relaxation of the hop-related lattice displacements are governed by a single entity denoted as the relaxation function. Furthermore it is demonstrated that this function is directly expressible in terms of the transfer of vibrational energy from the initially distorted sites to successive (initially undistorted) neighbor sites. In fact, for the most part, the relaxation of the lattice after a hop is associated with the transfer of vibrational energy to only nearest-neighbor sites, this being essentially a local phenomenon independent of the periodic nature of the lattice. Finally, although the lattice relaxation for our three-dimensional model is found to proceed much faster than in the previously developed one-dimensional model, its effect on small-polaron hopping motion may not be inconsequential. In particular, the small-polaron drift mobility is shown to be significantly affected by lattice relaxation effects when the mean time between small-polaron hops is less than or comparable to the lattice relaxation time; this time being essentially the reciprocal of the optical-phonon bandwidth parameter.},
  file = {/Users/shyue/Zotero/storage/WX4MYN83/1971 - Emin - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {10}
}

@article{emlyPhaseStabilityTransport2013,
  title = {Phase {{Stability}} and {{Transport Mechanisms}} in {{Antiperovskite Li}} 3 {{OCl}} and {{Li}} 3 {{OBr Superionic Conductors}}},
  author = {Emly, Alexandra and Kioupakis, Emmanouil and {Van der Ven}, Anton},
  year = {2013},
  month = nov,
  pages = {131126064324001},
  issn = {0897-4756},
  doi = {10.1021/cm4016222},
  abstract = {We investigate phase stability and ionic transport mechanisms in two recently discovered superionic conductors, Li3OX (X = Cl, Br), from first principles. These compounds, which have an antiperovskite crystal structure, have potential applications as solid electrolytes in Li-ion batteries. We identify a low-barrier three-atom hop mechanism involving Li interstitial dumbbells. This hop mechanism is facile within the (001) crystallographic planes of the perovskite crystal structure and is evidence for the occurrence of concerted motion, similar to ionic transport in other solid electrolytes. Our first-principles analysis of phase stability predicts that antiperovskite Li3OCl (Li3OBr) is metastable relative to Li2O and LiCl (LiBr) at room temperature. We also find that although the band gap of Li3OCl exceeds 5 eV, the metastable antiperovskite becomes susceptible to decomposition into Li2O2, LiCl and LiClO4 above an applied voltage of 2.5 V, suggesting that these compounds are most suited for low-voltage Li batteries provided the formation of Li2O can be suppressed.},
  file = {/Users/shyue/Zotero/storage/6DI6GZJJ/2013 - Emly, Kioupakis, Van der Ven - Chemistry of Materials(3).pdf},
  journal = {Chemistry of Materials},
  keywords = {antiperovskite,batteries,di ff usion,fi rst principles,solid electrolyte},
  pmid = {22849550}
}

@book{energy.govFirstOfItsKindSearchEngine2011,
  title = {First-{{Of}}-{{Its}}-{{Kind Search Engine Will Speed Materials Research}}},
  author = {{Energy.gov}},
  year = {2011}
}

@article{ercolessiInteratomicPotentialsFirstPrinciples1994,
  title = {Interatomic {{Potentials}} from {{First}}-{{Principles Calculations}}: {{The Force}}-{{Matching Method}}},
  author = {ERCOLESSI, F. and ADAM, J. B.},
  year = {1994},
  volume = {583},
  abstract = {We present a new scheme to extract numerically \textbackslash textless\textbackslash textlessoptimal,interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to cab initio atomic forces of many atomic configurations, including surfaces, clusters, liquids and crystals at finite temperature. The extensive data set overcomes the difficulties encountered by traditional fitting approaches when using rich and complex analytic forms, allowing to construct potentials with a degree of accuracy comparable to that obtained by ab initio methods. A glue potential for aluminium obtained with this method is presented and discussed.},
  file = {/Users/shyue/Zotero/storage/77CBCAUX/1994 - Ercolessi, Adams - Europhysics Letters (EPL)(2).pdf;/Users/shyue/Zotero/storage/IN9I69QG/1994 - Ercolessi, Adams - Europhysics Letters (EPL).pdf;/Users/shyue/Zotero/storage/SFW49ZFV/1994 - ERCOLESSI, ADAM - Europhysics Letters (EPL).pdf},
  journal = {Europhysics Letters (EPL)},
  number = {001}
}

@article{ernzerhofAssessmentPerdewBurkeErnzerhofExchangecorrelation1999,
  title = {Assessment of the {{Perdew}}-{{Burke}}-{{Ernzerhof}} Exchange-Correlation Functional},
  author = {Ernzerhof, M and Scuseria, G E},
  year = {1999},
  volume = {110},
  pages = {5029--5036},
  issn = {00219606},
  doi = {10.1063/1.478401},
  abstract = {In order to discriminate between approximations to the exchange-correlation energy E-XC[rho up arrow, rho down arrow], we employ the criterion of whether the functional is fitted to a certain experimental data set or if it is constructed to satisfy physical constraints. We present extensive test calculations for atoms and molecules, with the nonempirical local spin-density (LSD) and the Perdew-Burke-Ernzerhof (PBE) functional and compare our results with results obtained with more empirical functionals. For the atomization energies of the G2 set, we find that the PBE functional shows systematic errors larger than those of commonly used empirical functionals. The PBE ionization potentials, electron affinities, and bond lengths are of accuracy similar to those obtained from empirical functionals. Furthermore, a recently proposed hybrid scheme using exact exchange together with PBE exchange and correlation is investigated. For all properties studied here, the PBE hybrid gives an accuracy comparable to the frequently used empirical B3LYP hybrid scheme. Physical principles underlying the PBE and PBE hybrid scheme are examined and the range of their validity is discussed. (C) 1999 American Institute of Physics. [S0021-9606(99)30510-9].},
  file = {/Users/shyue/Zotero/storage/6ZZGBNEF/1999 - Ernzerhof, Scuseria - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  number = {11}
}

@article{eshetInitioQualityNeuralnetwork2010,
  title = {Ab Initio Quality Neural-Network Potential for Sodium},
  author = {Eshet, Hagai and Khaliullin, Rustam Z and Kuehne, Thomas D and Behler, Joerg and Parrinello, Michele},
  year = {2010},
  volume = {81},
  pages = {184107},
  journal = {Physical Review B},
  number = {18}
}

@article{esterDensityBasedAlgorithmDiscovering,
  title = {A {{Density}}-{{Based Algorithm}} for {{Discovering Clusters}} in {{Large Spatial Databases}} with {{Noise}}},
  author = {Ester, Martin and Kriegel, Hans-Peter and Sander, J{\"o}rg and Xu, Xiaowei},
  pages = {6},
  abstract = {Clustering algorithms are attractive for the task of class identification in spatial databases. However, the application to large spatial databases rises the following requirements for clustering algorithms: minimal requirements of domain knowledge to determine the input parameters, discovery of clusters with arbitrary shape and good efficiency on large databases. The well-known clustering algorithms offer no solution to the combination of these requirements. In this paper, we present the new clustering algorithm DBSCAN relying on a density-based notion of clusters which is designed to discover clusters of arbitrary shape. DBSCAN requires only one input parameter and supports the user in determining an appropriate value for it. We performed an experimental evaluation of the effectiveness and efficiency of DBSCAN using synthetic data and real data of the SEQUOIA 2000 benchmark. The results of our experiments demonstrate that (1) DBSCAN is significantly more effective in discovering clusters of arbitrary shape than the well-known algorithm CLARANS, and that (2) DBSCAN outperforms CLARANS by a factor of more than 100 in terms of efficiency.},
  file = {/Users/shyue/Zotero/storage/XLHMJQR4/Ester et al. - A Density-Based Algorithm for Discovering Clusters.pdf},
  language = {en}
}

@techreport{EVEverywhereGrand,
  title = {The {{EV Everywhere Grand Challenge}}: {{Road}} to {{Success}}},
  institution = {{US Department of Energy}},
  file = {/Users/shyue/Zotero/storage/DI3UH7B7/Unknown - Unknown - Unknown(2).pdf}
}

@article{evstigneevaNewFamilyFast2011,
  title = {A {{New Family}} of {{Fast Sodium Ion Conductors}}: {{Na}} 2 {{M}} 2 {{TeO}} 6 ({{M}} = {{Ni}}, {{Co}}, {{Zn}}, {{Mg}})},
  author = {Evstigneeva, Maria A and Nalbandyan, Vladimir B and Petrenko, Aleksandr A and Medvedev, Boris S and Kataev, Aleksandr A},
  year = {2011},
  month = mar,
  volume = {23},
  pages = {1174--1181},
  issn = {0897-4756},
  doi = {10.1021/cm102629g},
  file = {/Users/shyue/Zotero/storage/BHQARXUU/2011 - Evstigneeva et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {ion conduction,layered structure,rietveld,superlattice,tellurate},
  number = {5}
}

@article{ewaldCalculationOpticalElectrostatic1921,
  title = {The Calculation of Optical and Electrostatic Grid Potential},
  author = {Ewald, P P},
  year = {1921},
  volume = {64},
  pages = {253--287},
  issn = {0003-3804},
  journal = {Annalen der Physik},
  number = {3}
}

@article{eyobNeutronPowderDiffraction2002,
  title = {A Neutron Powder Diffraction Study of Electrochemically Lithiated {{R}}-{{Li3}}+{{xFe2}}({{PO4}})3 for x = 1.8},
  author = {Eyob, Paulos and Andersson, Anna S. and Thomas, John O.},
  year = {2002},
  volume = {12},
  pages = {2343--2347},
  issn = {09599428},
  doi = {10.1039/b203059d},
  file = {/Users/shyue/Zotero/storage/8FEXJYHN/2002 - Eyob, Andersson, Thomas - Journal of Materials Chemistry.pdf},
  journal = {Journal of Materials Chemistry},
  number = {8}
}

@article{faberMachineLearningEnergies2016,
  title = {Machine {{Learning Energies}} of 2 {{Million Elpasolite}} ({{ABC2D6}}) {{Crystals}}},
  author = {Faber, Felix A and Lindmaa, Alexander and Von Lilienfeld, O. Anatole and Armiento, Rickard},
  year = {2016},
  volume = {117},
  issn = {10797114},
  doi = {10.1103/PhysRevLett.117.135502},
  abstract = {Elpasolite is the predominant quaternary crystal structure (AlNaK\$\_2\$F\$\_6\$ prototype) reported in the Inorganic Crystal Structure Database. We have developed a machine learning model to calculate density functional theory quality formation energies of all the 2 M pristine ABC\$\_2\$D\$\_6\$ elpasolite crystals which can be made up from main-group elements (up to bismuth). Our model's accuracy can be improved systematically, reaching 0.1 eV/atom for a training set consisting of 10 k crystals. Important bonding trends are revealed, fluoride is best suited to fit the coordination of the D site which lowers the formation energy whereas the opposite is found for carbon. The bonding contribution of elements A and B is very small on average. Low formation energies result from A and B being late elements from group (II), C being a late (I) element, and D being fluoride. Out of 2 M crystals, the three degenerate pairs CaSrCs\$\_2\$F\$\_6\$/SrCaCs\$\_2\$F\$\_6\$, CaSrRb\$\_2\$F\$\_6\$/SrCaRb\$\_2\$F\$\_6\$ and CaBaCs\$\_2\$F\$\_6\$/BaCaCs\$\_2\$F\$\_6\$ yield the lowest formation energies: \$-3.44\$, \$-3.41\$, and \$-3.39\$ eV/atom, respectively. In crystals with large negative formation energies unusual atomic oxidation states have been discovered for Sb and Te.},
  file = {/Users/shyue/Zotero/storage/UW8S769U/2016 - Faber et al. - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {13}
}

@article{faberPowderDiffractionFile2002,
  title = {The {{Powder Diffraction File}}: Present and Future},
  author = {Faber, John and Fawcett, Tim},
  year = {2002},
  month = jun,
  volume = {58},
  pages = {325--332},
  issn = {0108-7681},
  doi = {10.1107/S0108768102003312},
  abstract = {The International Centre for Diffraction Data (ICDD) produces the Powder Diffraction File (PDF). This paper discusses some of the seminal events in the history of producing this primary reference for powder diffraction. Recent key events that center on collaborative initiatives have led to an enormous jump in entry population for the PDF. Collective efforts to editorialize the PDF are ongoing and provide enormous added value to the file. Recently, the ICDD has created a new series of the PDF, designated PDF-4. These relational database structures are being used to house the PDF of the future. The design and benefits of the PDF-4 are described.},
  journal = {Acta Crystallographica Section B Structural Science},
  number = {3},
  pmid = {12037351}
}

@article{faberPredictionErrorsMolecular2017,
  title = {Prediction {{Errors}} of {{Molecular Machine Learning Models Lower}} than {{Hybrid DFT Error}}},
  author = {Faber, Felix A. and Hutchison, Luke and Huang, Bing and Gilmer, Justin and Schoenholz, Samuel S. and Dahl, George E. and Vinyals, Oriol and Kearnes, Steven and Riley, Patrick F. and {von Lilienfeld}, O. Anatole},
  year = {2017},
  month = nov,
  volume = {13},
  pages = {5255--5264},
  issn = {1549-9618},
  doi = {10.1021/acs.jctc.7b00577},
  abstract = {We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of 13 electronic ground-state properties of organic molecules. The performance of each regressor/representation/property combination is assessed using learning curves which report out-of-sample errors as a function of training set size with up to {$\sim$}118k distinct molecules. Molecular structures and properties at the hybrid density functional theory (DFT) level of theory come from the QM9 database [Ramakrishnan et al. Sci. Data 2014, 1, 140022] and include enthalpies and free energies of atomization, HOMO/LUMO energies and gap, dipole moment, polarizability, zero point vibrational energy, heat capacity, and the highest fundamental vibrational frequency. Various molecular representations have been studied (Coulomb matrix, bag of bonds, BAML and ECFP4, molecular graphs (MG)), as well as newly developed distribution based variants including histograms of distances (HD), angles (HDA/MARAD), and dihedrals (HDAD). Regressors include linear models (Bayesian ridge regression (BR) and linear regression with elastic net regularization (EN)), random forest (RF), kernel ridge regression (KRR), and two types of neural networks, graph convolutions (GC) and gated graph networks (GG). Out-of sample errors are strongly dependent on the choice of representation and regressor and molecular property. Electronic properties are typically best accounted for by MG and GC, while energetic properties are better described by HDAD and KRR. The specific combinations with the lowest out-of-sample errors in the {$\sim$}118k training set size limit are (free) energies and enthalpies of atomization (HDAD/KRR), HOMO/LUMO eigenvalue and gap (MG/GC), dipole moment (MG/GC), static polarizability (MG/GG), zero point vibrational energy (HDAD/KRR), heat capacity at room temperature (HDAD/KRR), and highest fundamental vibrational frequency (BAML/RF). We present numerical evidence that ML model predictions deviate from DFT (B3LYP) less than DFT (B3LYP) deviates from experiment for all properties. Furthermore, out-of-sample prediction errors with respect to hybrid DFT reference are on par with, or close to, chemical accuracy. The results suggest that ML models could be more accurate than hybrid DFT if explicitly electron correlated quantum (or experimental) data were available.},
  journal = {Journal of Chemical Theory and Computation},
  number = {11}
}

@article{fangLowviscosityLowmeltingPoint2007,
  title = {Low-Viscosity and Low-Melting Point Asymmetric Trialkylsulfonium Based Ionic Liquids as Potential Electrolytes},
  author = {Fang, S and Yang, L and Wei, C and Peng, C and Tachibana, K and Kamijima, K},
  year = {2007},
  month = nov,
  volume = {9},
  pages = {2696--2702},
  issn = {13882481},
  doi = {10.1016/j.elecom.2007.09.003},
  file = {/Users/shyue/Zotero/storage/XKTGNMMM/2007 - Fang et al. - Electrochemistry Communications.pdf},
  journal = {Electrochemistry Communications},
  keywords = {asymmetric trialkylsulfonium cation,electrolytes,ionic liquids},
  number = {11}
}

@article{fangPhotophysicsOrganicInorganic2015,
  title = {Photophysics of {{Organic}} \textendash{} {{Inorganic Hybrid Lead Iodide Perovskite Single Crystals}}},
  author = {Fang, Hong-hua and Raissa, Raissa and {Abdu-aguye}, Mustapha and Adjokatse, Sampson and Blake, Graeme R and Even, Jacky and Loi, Maria Antonietta},
  year = {2015},
  pages = {1--8},
  doi = {10.1002/adfm.201404421},
  file = {/Users/shyue/Zotero/storage/L8L57BWJ/2015 - Fang et al. - Advanced Functional Materials.pdf},
  journal = {Advanced Functional Materials}
}

@article{farleyDYNAMICALDISORDERELEVATED1989,
  title = {{{DYNAMICAL DISORDER AT ELEVATED TEMPERATURE IN L2O}}},
  author = {Farley, T W D and Hayes, W and Hull, S and Hutchings, M T and Alba, M and Vrtis, M},
  year = {1989},
  volume = {156 \& 157},
  pages = {99--102},
  file = {/Users/shyue/Zotero/storage/XQ6T9PTU/1989 - Farley et al. - Science.pdf},
  journal = {Science}
}

@article{farleyInvestigationThermallyInduced1991,
  title = {Investigation of Thermally Induced {{Li}} + Ion Disorder in {{Li2O}} Using Neutron Diffraction},
  author = {Farley, T W D and Hayes, W and Hull, S and Hutchings, M T and Vrtis, M},
  year = {1991},
  volume = {3},
  pages = {4761},
  file = {/Users/shyue/Zotero/storage/4PM5IGU3/1991 - Farley et al. - Lithium.pdf},
  journal = {Lithium}
}

@inproceedings{fawcettAdvancedMaterialsAnalyses2009,
  title = {Advanced {{Materials Analyses Using}} the {{Powder Diffraction File}}},
  booktitle = {Proceedings of the 10th {{National Conference}} on {{X}}-Ray {{Diffraction}} and {{ICDD Workshop}}},
  author = {Fawcett, T. G. and Needham, F. and Crowder, C. and Kabekkodu, S.},
  year = {2009},
  pages = {1--3},
  address = {{Shanghai, China}},
  file = {/Users/shyue/Zotero/storage/CXCHQHHZ/2009 - Fawcett et al. - Proceedings of the 10th National Conference on X-ray Diffraction and ICDD Workshop.pdf}
}

@article{fedorovIonicLiquidsElectrified2014,
  title = {Ionic Liquids at Electrified Interfaces.},
  author = {Fedorov, Maxim V and a Kornyshev, Alexei},
  year = {2014},
  month = mar,
  volume = {114},
  pages = {2978--3036},
  issn = {1520-6890},
  doi = {10.1021/cr400374x},
  file = {/Users/shyue/Zotero/storage/JIIWKUT4/2014 - Fedorov, Kornyshev - Chemical reviews.pdf},
  journal = {Chemical reviews},
  number = {5},
  pmid = {24588221}
}

@article{feherBeitrageZurKenntnis2006,
  title = {Beitr\"age Zur {{Kenntnis}} Des {{Wasserstoffperoxyds}} Und Seiner {{Derivate}}, {{VII}}. {{Mitteil}}.: {{\"Uber}} Die {{Kristallstruktur}} Des {{Lithiumperoxyds}}, {{Li2O2}}},
  author = {Feh{\'e}r, Franz and Von Wilucki, Ingeborg and Dost, Gottfried},
  year = {2006},
  month = jan,
  volume = {86},
  pages = {1429--1437},
  issn = {00092940},
  doi = {10.1002/cber.19530861111},
  journal = {Chemische Berichte},
  number = {11}
}

@article{feiNovelBicationIntercalated2008,
  title = {Novel Bi-Cation Intercalated Vanadium Bronze Nano-Structures for Stable and High Capacity Cathode Materials},
  author = {Fei, H and Shen, Z and Wang, J and Zhou, H and Ding, D and Chen, T},
  year = {2008},
  month = oct,
  volume = {10},
  pages = {1541--1544},
  issn = {13882481},
  doi = {10.1016/j.elecom.2008.07.043},
  abstract = {A new type of 3-D flower-like monoclinic sodium ammonium vanadium bronze \dh\dh NH4\TH 0:26Na0:14V2O5\TH{} nano-architecture consisting of single crystalline nano-platelets was prepared. Under the hydrothermal condition, the intercalation of two kinds of cations (such as Na+ and NH\th 4 ) induced structural transformations of the vanadium bronzes and gave rise to novel crystalline structures with specific morphologies. When used as positive electrode materials in rechargeable lithium battery, this sodium ammonium vanadium bronze exhibited high discharge capacity of ca. 200 mA h g1 in the range of 2\textendash 3.4 V and excellent cycle stability.},
  file = {/Users/shyue/Zotero/storage/NMGK35YE/2008 - Fei et al. - Electrochemistry Communications.pdf},
  journal = {Electrochemistry Communications},
  number = {10}
}

@article{feistSoftChemicalSynthesis1992,
  title = {The {{Soft Chemical Synthesis}} of {{TiOz}} ({{B}}) from {{Layered Titanates}}},
  author = {Feist, Thomas P and Davies, Peter K.},
  year = {1992},
  volume = {101},
  pages = {275--295},
  abstract = {Proton exchange and subsequent dehydration of layered titanates with the formula A,Ti,02,1+i (A = Na, K, Cs; 3 5 n 5 6) yield TiOz (B) at temperatures below 350\textdegree C. In order to elucidate the mechanism ofTi0, (B) formation, we have characterized these reactions using thermal analysis and crystallographic techniques, and we have examined the effect of different starting materials on the formation of TiOz (B). The dehydration proceeds through three distinct steps: an initial topotactic structural condensation, which is endothermic, followed by an exothermic nucleation and growth step that results in the formation of aTiOz (B)-like intermediate, and a final, low-energy transformation, which yields TiO, (B). The structures of D2Ti307 and TiO, (B) have been refined from powder neutron diffraction data in order to better understand the relationship between the initial titanate structures and the formation of TiOz (B).},
  file = {/Users/shyue/Zotero/storage/TQ37PV4X/1992 - Feist, Davies - Journal of Solid State Chemistry.pdf},
  journal = {Journal of Solid State Chemistry}
}

@article{fengDynamicsPolaronFormation2013,
  title = {Dynamics of Polaron Formation in {{Li}}\_\{2\}{{O}}\_\{2\} from Density Functional Perturbation Theory},
  author = {Feng, Zimin and Timoshevskii, Vladimir and Mauger, Alain and Julien, Christian M. and Bevan, Kirk H. and Zaghib, Karim},
  year = {2013},
  month = nov,
  volume = {88},
  pages = {184302},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.88.184302},
  file = {/Users/shyue/Zotero/storage/MXBC9ZCV/2013 - Feng et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {18}
}

@article{fengEnhancedRatePerformance2017,
  title = {Enhanced Rate Performance of {{Li4Ti5O12}} Anodes with Bridged Grain Boundaries},
  author = {Feng, Xu-Yong and Li, Xiang and Tang, Mingxue and Gan, Alberic and Hu, Yan-Yan},
  year = {2017},
  month = jun,
  volume = {354},
  pages = {172--178},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2017.04.032},
  abstract = {Excellent rate performance of Li4\th xTi5O12 (0 {$<$} x {$<$} 3, LTO) electrodes results from mixed Li site occupancy and facile Li ion exchange at 8a and 16c sites. In this paper, we reveal that inter-particle connectivity within LTO electrodes affects 8a and 16c site occupancies upon discharge and impacts Li ion diffusion. LTO electrodes of the same primary crystal structure but of different grain boundary structures were prepared and they showed significantly different electrochemical performance. LTO electrodes with a percolated 3D structural network and bridged grain boundaries offered balanced 8a-16c occupancy, Li ion exchange at 8a and 16c sites upon discharge, high ionic conductivities, and good rate performance. While LTO electrodes with isolated clusters of particles showed strong rate dependence of 8a-16c occupancy, a lack of Li ion exchange at 8a and 16c sites, large over-potential, and substantial capacity decay upon fast charging. Bridged grain boundaries in LTO secondary particles facilitate apparent solid-solution process during electrochemical cycling by maintaining Li site exchange and thus enhance the rate performance of LTO electrodes.},
  file = {/Users/shyue/Zotero/storage/PFHF3VAH/Feng et al. - 2017 - Enhanced rate performance of Li4Ti5O12 anodes with.pdf},
  journal = {Journal of Power Sources},
  language = {en}
}

@article{fengFirstprinciplesPredictionHighentropyalloy2017,
  title = {First-Principles Prediction of High-Entropy-Alloy Stability},
  author = {Feng, Rui and Liaw, Peter K. and Gao, Michael C. and Widom, Michael},
  year = {2017},
  pages = {1--6},
  issn = {2057-3960},
  doi = {10.1038/s41524-017-0049-4},
  abstract = {High entropy alloys (HEAs) are multicomponent compounds whose high configurational entropy allows them to solidify into a single phase, with a simple crystal lattice structure. Some HEA's exhibit desirable properties, such as high specific strength, ductility, and corrosion resistance, while challenging the scientist to make confident predictions in the face of multiple competing phases. We demonstrate phase stability in the multicomponent alloy system of Cr-Mo-Nb-V, for which some of its binary subsystems are subject to phase separation and complex intermetallic-phase formation. Our first-principles calculation of free energy predicts that the configurational entropy stabilizes a single body-centered cubic (BCC) phase from T = 1,700K up to melting, while precipitation of a complex intermetallic is favored at lower temperatures. We form the compound experimentally and confirm that it forms as a single BCC phase from the melt, but that it transforms reversibly at lower temperatures.},
  file = {/Users/shyue/Zotero/storage/6X63EXWU/2017 - Feng et al. - npj Computational Materials.pdf},
  journal = {npj Computational Materials},
  number = {September}
}

@article{fengMetalinsulatorMagneticTransition2004,
  title = {Metal-Insulator and Magnetic Transition of {{NiO}} at High Pressures},
  author = {Feng, Xiao-Bing and Harrison, N.},
  year = {2004},
  month = jan,
  volume = {69},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.69.035114},
  file = {/Users/shyue/Zotero/storage/QSGNPJHQ/2004 - Feng, Harrison - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {3}
}

@article{fengSituSynthesisOperando2018,
  title = {{\emph{In Situ}} Synthesis and {\emph{in Operando}} {{NMR}} Studies of a High-Performance {{Ni}} {\textsubscript{5}} {{P}} {\textsubscript{4}} -Nanosheet Anode},
  author = {Feng, Xuyong and Tang, Mingxue and O'Neill, Sean and Hu, Yan-Yan},
  year = {2018},
  volume = {6},
  pages = {22240--22247},
  issn = {2050-7488, 2050-7496},
  doi = {10.1039/C8TA05433A},
  abstract = {Nickel phosphide (Ni               5               P               4               ) nanosheets are synthesized using               in situ               chemical vapor deposition of P on Ni foam, which demonstrate good electrochemical performance including high rate capability. The lithiation mechanism is studied with               operando               NMR.                        ,                             Nickel phosphide (Ni               5               P               4               ) nanosheets are synthesized using               in situ               chemical vapor deposition of P on Ni foam. The thickness of the as-synthesized Ni               5               P               4               film is determined to be {$\sim$}5 nm, using atomic force microscopy (AFM). The small thickness shortens the diffusion path of Li ions and results in fast ion transport. In addition, the 2D Ni               5               P               4               nanosheets seamlessly connect to the Ni foam, which facilitates electron transfer between Ni               5               P               4               and the Ni current collector. Therefore, the binder/carbon free-nickel supported Ni               5               P               4               shows fast rate performance as an anode for lithium-ion batteries (LIBs). The specific capacity of 2D Ni               5               P               4               is obtained as 600 mA h g               -1               at a cycling rate of 0.1C, approaching the theoretical capacity of 768 mA h g               -1               . Even at a rate of 0.5C, the capacity remains as 450 mA h g               -1               over 100 cycles. A capacity {$>$}100 mA h g               -1               is retained at a very high rate of 20C. Ni               5               P               4               also exhibits a low voltage of {$\sim$}0.5 V with respect to Li metal, which makes it a suitable negative electrode for LIBs.               In operando               31               P NMR and               7               Li NMR are employed to probe the lithiation and de-lithiation mechanisms upon electrochemical cycling.},
  file = {/Users/shyue/Zotero/storage/Z54V9QYM/Feng et al. - 2018 - iIn situi synthesis and iin operandoi NM.pdf},
  journal = {Journal of Materials Chemistry A},
  language = {en},
  number = {44}
}

@article{fengStudiesFunctionalDefects2019,
  title = {Studies of {{Functional Defects}} for {{Fast Na}}-{{Ion Conduction}} in {{Na3}}-{{yPS4}}-{{xClx}} with a {{Combined Experimental}} and {{Computational Approach}}},
  author = {Feng, Xuyong and Chien, Po-Hsiu and Zhu, Zhuoying and Chu, Iek-Heng and Wang, Pengbo and {Immediato-Scuotto}, Marcello and Arabzadeh, Hesam and Ong, Shyue Ping and Hu, Yan-Yan},
  year = {2019},
  month = jan,
  volume = {1807951},
  pages = {1807951},
  issn = {1616301X},
  doi = {10.1002/adfm.201807951},
  abstract = {All-solid-state rechargeable sodium (Na)-ion batteries are promising for inexpensive and high-energy-density large-scale energy storage. In this contribution, new Na solid electrolytes, Na3-yPS4-xClx, are synthesized with a strategic approach, which allows maximum substitution of Cl for S (x = 0.2) without significant compromise of structural integrity or Na deficiency. A maximum conductivity of 1.96 mS cm-1 at 25\textdegree C is achieved for Na3.0PS3.8Cl0.2 , which is two orders of magnitude higher compared with that of tetragonal Na3PS4 (t-Na3PS4). The activation energy (Ea) is determined to be 0.19 eV. Ab initio molecular dynamics simulations shed light on the merit of maximizing Cldoping while maintaining low Na deficiency in enhanced Na-ion conduction. Solid-state nuclear magnetic resonance (NMR) characterizations confirm the successful substitution of Cl for S and the resulting change of P oxidation state from 5+ to 4+, which is also verified by spin moment analysis. Ion transport pathways are determined with a tracer-exchange NMR method. The functional detects that promote Na -ion transport are maximized for further improvement in ionic conductivity. Full-cell performance is demonstrated using Na/Na3.0PS3.8Cl0.2/Na3V2(PO4)3 with a reversible capacity of {$\approx$}100 mAh g-1 at room temperature.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/M68JSIVF/2019 - Feng et al. - Advanced Functional Materials.pdf;/Users/shyue/Zotero/storage/XME7GPVA/Feng et al. - 2019 - Studies of Functional Defects for Fast Na-Ion Cond.pdf},
  journal = {Advanced Functional Materials}
}

@article{fengSynthesesCharacterizationsChiral1997,
  title = {Syntheses and {{Characterizations}} of {{Chiral Tetrahedral Cobalt Phosphates}} with {{Zeolite ABW}} and {{Related Frameworks}}},
  author = {Feng, Pingyun and Bu, Xianhui and Tolbert, Sarah H. and Stucky, Galen D.},
  year = {1997},
  month = mar,
  volume = {119},
  pages = {2497--2504},
  issn = {0002-7863},
  doi = {10.1021/ja9634841},
  file = {/Users/shyue/Zotero/storage/YZLPWQM3/1997 - Feng et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {10}
}

@article{fengSynthesisCharacterizationsHighly2019,
  title = {Synthesis and Characterizations of Highly Conductive and Stable Electrolyte {{Li10P3S12I}}},
  author = {Feng, Xuyong and Chien, Po-Hsiu and Patel, Sawankumar and Zheng, Jin and {Immediato-Scuotto}, Marcello and Xin, Yan and Hung, Ivan and Gan, Zhehong and Hu, Yan-Yan},
  year = {2019},
  month = nov,
  volume = {22},
  pages = {397--401},
  issn = {2405-8297},
  doi = {10.1016/j.ensm.2019.07.047},
  abstract = {A novel glass-ceramic solid electrolyte Li10P3S12I is synthesized, which delivers a high ionic conductivity of 6.4 mS/cm at 25 \textdegree C and a low activation energy of 0.26 eV. Li10P3S12I also exhibits significantly enhanced stability and low interfacial resistance against Li metal compared with thiophosphates. Tracer-exchange Li NMR reveals that lithium ions transport preferably through the glass phase and glass-ceramic interface in Li10P3S12I. Careful control of the synthesis process to avoid complete crystallization helps stabilize the highly Li-conductive phase.},
  file = {/Users/shyue/Zotero/storage/Z6XV53DD/S2405829719309134.html},
  journal = {Energy Storage Materials},
  keywords = {Glass-ceramic electrolyte,Ion transport pathways,Li → Li tracer-exchange NMR,Lithium thiophosphate solid electrolyte},
  language = {en}
}

@article{fenwickTuningEnergeticsTailoring2016,
  title = {Tuning the Energetics and Tailoring the Optical Properties of Silver Clusters Confined in Zeolites},
  author = {Fenwick, Oliver and {Couti{\~n}o-Gonzalez}, Eduardo and Grandjean, Didier and Baekelant, Wouter and Richard, Fanny and Bonacchi, Sara and De Vos, Dirk and Lievens, Peter and Roeffaers, Maarten and Hofkens, Johan and Samor{\`i}, Paolo},
  year = {2016},
  volume = {15},
  issn = {1476-1122},
  doi = {10.1038/nmat4652},
  file = {/Users/shyue/Zotero/storage/VRU9EWP4/2016 - Fenwick et al. - Nature Materials.pdf},
  journal = {Nature Materials},
  number = {September}
}

@article{fergSpinelAnodesLithiumIon1994,
  title = {Spinel {{Anodes}} for {{Lithium}}-{{Ion Batteries}}},
  author = {Ferg, E. and Gummow, R. J. and {de Kock}, A. and Thackeray, M. M. and {de Kock}, A.},
  year = {1994},
  volume = {141},
  pages = {L147},
  issn = {00134651},
  doi = {10.1149/1.2059324},
  abstract = {Anodes of Li4MnsO12, Li4Ti5012, and Li2Mn409 with a spinel-type structure have been evaluated in room-temperature lithium cells. The cathodes that were selected for this study were the stabilized spinels, Li1.03Mnl.g704 and LiZnoo25Mn1.9504, and layered LiCoO2. The electrochemical data demonstrated that Li + ions will shuttle between two transition-metal host structures (anode and cathode) at a reasonably high voltage with a concomitant change in the oxidation state of the transition metal cations so that the Li \textbackslash S ions do not reduce to the metallic state at the anode during charge. These cells reduce the safety hazards associated with cells containing metallic-lithium, lithium-alloy, and lithium-carbon anodes.},
  file = {/Users/shyue/Zotero/storage/FCX4I5GL/1994 - Ferg et al. - Journal of The Electrochemical Society(2).pdf;/Users/shyue/Zotero/storage/S88333QQ/1994 - Ferg et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {11}
}

@article{fergusCeramicPolymericSolid2010,
  title = {Ceramic and Polymeric Solid Electrolytes for Lithium-Ion Batteries},
  author = {Fergus, Jeffrey W.},
  year = {2010},
  month = aug,
  volume = {195},
  pages = {4554--4569},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2010.01.076},
  file = {/Users/shyue/Zotero/storage/U8JEGAK2/2010 - Fergus - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {lithium-ion batteries},
  number = {15}
}

@article{fergusonNonlinearDimensionalityReduction2011,
  title = {Nonlinear Dimensionality Reduction in Molecular Simulation: {{The}} Diffusion Map Approach},
  author = {Ferguson, Andrew L. and Panagiotopoulos, Athanassios Z. and Kevrekidis, Ioannis G. and Debenedetti, Pablo G.},
  year = {2011},
  month = jun,
  volume = {509},
  pages = {1--11},
  issn = {00092614},
  doi = {10.1016/j.cplett.2011.04.066},
  abstract = {Molecular simulation is an important and ubiquitous tool in the study of microscopic phenomena in fields as diverse as materials science, protein folding and drug design. While the atomic-level resolution provides unparalleled detail, it can be non-trivial to extract the important motions underlying simulations of complex systems containing many degrees of freedom. The diffusion map is a nonlinear dimensionality reduction technique with the capacity to systematically extract the essential dynamical modes of high-dimensional simulation trajectories, furnishing a kinetically meaningful low-dimensional framework with which to develop insight and understanding of the underlying dynamics and thermodynamics. We survey the potential of this approach in the field of molecular simulation, consider its challenges, and discuss its underlying concepts and means of application. We provide examples drawn from our own work on the hydrophobic collapse mechanism of n-alkane chains, folding pathways of an antimicrobial peptide, and the dynamics of a driven interface.},
  file = {/Users/shyue/Zotero/storage/WBM835ER/2011 - Ferguson et al. - Chemical Physics Letters.pdf},
  journal = {Chemical Physics Letters},
  number = {1-3}
}

@article{fernicolaLiTFSIBEPyTFSIImprovedIonic2007,
  title = {{{LiTFSI}}-{{BEPyTFSI}} as an Improved Ionic Liquid Electrolyte for Rechargeable Lithium Batteries},
  author = {Fernicola, A and Croce, F and Scrosati, B and Watanabe, T and Ohno, H},
  year = {2007},
  volume = {174},
  pages = {342--348},
  doi = {10.1016/j.jpowsour.2007.09.013},
  file = {/Users/shyue/Zotero/storage/L968QIPL/2007 - Fernicola et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {batteries,electrochemistry,ionic liquids,lithium}
}

@article{fernicolaPotentialitiesIonicLiquids2006,
  title = {Potentialities of Ionic Liquids as New Electrolyte Media in Advanced Electrochemical Devices},
  author = {Fernicola, A and Scrosati, B and Ohno, H},
  year = {2006},
  volume = {12},
  pages = {95--102},
  file = {/Users/shyue/Zotero/storage/R9YSIGMG/2006 - Fernicola, Scrosati, Ohno - Ionics.pdf},
  journal = {Ionics}
}

@article{ferrariBinaryIonicLiquid2009,
  title = {A Binary Ionic Liquid System Composed of {{N}}-Methoxyethyl-{{N}}-Methylpyrrolidinium Bis(Trifluoromethanesulfonyl)-Imide and Lithium Bis(Trifluoromethanesulfonyl)Imide: {{A}} New Promising Electrolyte for Lithium Batteries},
  author = {Ferrari, S. and Quartarone, E. and Mustarelli, P. and Magistris, a. and Protti, S. and Lazzaroni, S. and Fagnoni, M. and Albini, a.},
  year = {2009},
  month = oct,
  volume = {194},
  pages = {45--50},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2008.12.013},
  file = {/Users/shyue/Zotero/storage/YI3BW2EP/2009 - Ferrari et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  number = {1}
}

@article{fiasAlchemicalNormalModes2018,
  title = {Alchemical Normal Modes Unify Chemical Space},
  author = {Fias, Stijn and Chang, K. Y. Samuel and {von Lilienfeld}, O. Anatole},
  year = {2018},
  pages = {1--11},
  abstract = {In silico design of new molecules and materials with desirable quantum properties by high-throughput screening is a major challenge due to the high dimensionality of chemical space. To facilitate its navigation, we present a unification of coordinate and composition space in terms of alchemical normal modes (ANMs) which result from second order perturbation theory. ANMs assume a predominantly smooth nature of chemical space and form a basis in which new compounds can be expanded and identified. We showcase the use of ANMs for the energetics of the iso-electronic series of diatomics with 14 electrons, BN doped benzene derivatives (C\$\_\{6-2x\}\$(BN)\$\_\{x\}\$H\$\_6\$ with \$x = 0, 1, 2, 3\$), predictions for over 1.8 million BN doped coronene derivatives, and genetic energy optimizations in the entire BN doped coronene space. Using Ge lattice scans as reference, the applicability ANMs across the periodic table is demonstrated for III-V and IV-IV-semiconductors Si, Sn, SiGe, SnGe, SiSn, as well as AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs, and InSb. Analysis of our results indicates simple qualitative structure property rules for estimating energetic rankings among isomers. Useful quantitative estimates can also be obtained when few atoms are changed to neighboring or lower lying elements in the periodic table. The quality of the predictions often increases with the symmetry of system chosen as reference due to cancellation of odd order terms. Rooted in perturbation theory the ANM approach promises to generally enable unbiased compound exploration campaigns at reduced computational cost.},
  file = {/Users/shyue/Zotero/storage/6WZ5Q5JI/2018 - Fias, Chang, von Lilienfeld - Unknown.pdf}
}

@phdthesis{fieldingArchitecturalStylesDesign2000,
  title = {Architectural Styles and the Design of Network-Based Software Architectures},
  author = {Fielding, Roy Thomas},
  year = {2000},
  file = {/Users/shyue/Zotero/storage/Q3QRD7L8/2000 - Fielding - Unknown.pdf},
  school = {University of California, Irvine},
  type = {{{PhD Thesis}}}
}

@article{fieldingPrincipledDesignModern2002,
  title = {Principled Design of the Modern {{Web}} Architecture},
  author = {Fielding, Roy T. and Taylor, Richard N},
  year = {2002},
  month = may,
  volume = {2},
  pages = {115--150},
  issn = {15335399},
  doi = {10.1145/514183.514185},
  abstract = {The World Wide Web has succeeded in large part because its software architecture has been designed to meet the needs of an Internet-scale distributed hypermedia application. The modern Web architecture emphasizes scalability of component interactions, generality of interfaces, independent deployment of components, and intermediary components to reduce interaction latency, enforce security, and encapsulate legacy systems. In this article we introduce the Representational State Transfer (REST) architectural style, developed as an abstract model of the Web architecture and used to guide our redesign and definition of the Hypertext Transfer Protocol and Uniform Resource Identifiers. We describe the software engineering principles guiding REST and the interaction constraints chosen to retain those principles, contrasting them to the constraints of other architectural styles. We then compare the abstract model to the currently deployed Web architecture in order to elicit mismatches between the existing protocols and the applications they are intended to support.},
  file = {/Users/shyue/Zotero/storage/C8G488VN/2002 - Fielding, Taylor - ACM Transactions on Internet Technology.pdf},
  journal = {ACM Transactions on Internet Technology},
  number = {2}
}

@article{fischerIncorporationHomogeneousNanoscale2007,
  title = {Incorporation of Homogeneous, Nanoscale {{MnO2}} within Ultraporous Carbon Structures via Self-Limiting Electroless Deposition: Implications for Electrochemical Capacitors.},
  author = {Fischer, Anne E and a Pettigrew, Katherine and Rolison, Debra R and Stroud, Rhonda M and Long, Jeffrey W},
  year = {2007},
  month = feb,
  volume = {7},
  pages = {281--6},
  issn = {1530-6984},
  doi = {10.1021/nl062263i},
  abstract = {The self-limiting reaction of aqueous permanganate with carbon nanofoams produces conformal, nanoscopic deposits of birnessite ribbons and amorphous MnO2 throughout the ultraporous carbon structure. The MnO2 coating contributes additional capacitance to the carbon nanofoam while maintaining the favorable high-rate electrochemical performance inherent to the ultraporous carbon structure of the nanofoam. Such a three-dimensional design exploits the benefits of a nanoscopic MnO2-carbon interface to produce an exceptionally high area-normalized capacitance (1.5 F cm-2), as well as high volumetric capacitance (90 F cm-3).},
  file = {/Users/shyue/Zotero/storage/CDFRNDLH/2007 - Fischer et al. - Nano letters.pdf},
  journal = {Nano letters},
  number = {2},
  pmid = {17297991}
}

@article{fischerPredictingCrystalStructure2006,
  title = {Predicting Crystal Structure by Merging Data Mining with Quantum Mechanics.},
  author = {Fischer, Christopher C and Tibbetts, Kevin J and Morgan, Dane and Ceder, Gerbrand},
  year = {2006},
  month = aug,
  volume = {5},
  pages = {641--6},
  issn = {1476-1122},
  doi = {10.1038/nmat1691},
  abstract = {Modern methods of quantum mechanics have proved to be effective tools to understand and even predict materials properties. An essential element of the materials design process, relevant to both new materials and the optimization of existing ones, is knowing which crystal structures will form in an alloy system. Crystal structure can only be predicted effectively with quantum mechanics if an algorithm to direct the search through the large space of possible structures is found. We present a new approach to the prediction of structure that rigorously mines correlations embodied within experimental data and uses them to direct quantum mechanical techniques efficiently towards the stable crystal structure of materials.},
  file = {/Users/shyue/Zotero/storage/G6235HWB/2006 - Fischer et al. - Nature materials.pdf},
  journal = {Nature materials},
  number = {8},
  pmid = {16845417}
}

@article{fisherLithiumBatteryMaterials2008,
  title = {Lithium {{Battery Materials Li M PO}} 4 ( {{M}} = {{Mn}}, {{Fe}}, {{Co}}, and {{Ni}}): {{Insights}} into {{Defect Association}}, {{Transport Mechanisms}}, and {{Doping Behavior}}},
  author = {Fisher, Craig a. J. and Hart Prieto, Veluz M. and Islam, M. Saiful},
  year = {2008},
  month = sep,
  volume = {20},
  pages = {5907--5915},
  issn = {0897-4756},
  doi = {10.1021/cm801262x},
  file = {/Users/shyue/Zotero/storage/AI4IV8E3/2008 - Fisher, Hart Prieto, Islam - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {18}
}

@article{fitchett1Alkyl3methylimidazoliumBisPerfluoroalkylsulfonyl2004,
  title = {1-{{Alkyl}}-3-Methylimidazolium {{Bis}}(Perfluoroalkylsulfonyl)Imide {{Water}}-{{Immiscible Ionic Liquids}}},
  author = {Fitchett, BD and Rollins, JB and Conboy, JC},
  year = {2004},
  volume = {151},
  pages = {E219--E225},
  doi = {10.1149/1.1751197},
  file = {/Users/shyue/Zotero/storage/RFMKX2M3/2004 - Fitchett, Rollins, Conboy - Journal of the Electrochemical Society.pdf},
  journal = {Journal of the Electrochemical Society},
  number = {7}
}

@article{fitchett1Alkyl3methylimidazoliumBisPerfluoroalkylsulfonyl2005,
  title = {1-{{Alkyl}}-3-Methylimidazolium {{Bis}}(Perfluoroalkylsulfonyl)Imide {{Water}}-{{Immiscible Ionic Liquids}} : {{Electrochemical Properties}} at {{Liquid}}-{{Liquid Interfaces}}},
  author = {Fitchett, BD and Rollins, JB and Conboy, JC},
  year = {2005},
  volume = {152},
  pages = {251--258},
  doi = {10.1149/1.1945567},
  file = {/Users/shyue/Zotero/storage/PJCI3RZI/2005 - Fitchett, Rollins, Conboy - Journal of the Electrochemical Society.pdf},
  journal = {Journal of the Electrochemical Society},
  number = {8}
}

@article{fitzhughHighThroughputSearchFunctionally,
  title = {A {{High}}-{{Throughput Search}} for {{Functionally Stable Interfaces}} in {{Sulfide Solid}}-{{State Lithium Ion Conductors}}},
  author = {Fitzhugh, William and Wu, Fan and Ye, Luhan and Deng, Wenye and Qi, Pengfei and Li, Xin},
  volume = {0},
  pages = {1900807},
  issn = {1614-6840},
  doi = {10.1002/aenm.201900807},
  abstract = {Interfacial reactions between ceramic-sulfide solid-electrolytes and common electrodes have remained a major impediment to the development of solid-state lithium-ion batteries. In practice, this means that ceramic-sulfide batteries require a suitable coating material to isolate the electrolyte from the electrode materials. In this work, the interfacial stability of Li10SiP2S12 with over 67 000 materials is computationally evaluated. Over 2000 materials that are predicted to form stable interfaces in the cathode voltage range and over 1000 materials for the anode range are reported on and cataloged. LiCoO2 is chosen as an example cathode material to identify coating compounds that are stable with both Li10SiP2S12 and a common cathode. The correlation between elemental composition and multiple instability metrics (e.g., chemical/electrochemical) is analyzed, revealing key trends in, amongst others, the role of anion selection. A new binary-search algorithm is introduced for evaluating the pseudo-phase with improved speed and accuracy. Computational challenges posed by high-throughput interfacial phase-diagram calculations are highlighted as well as pragmatic computational methods to make such calculations routinely feasible. In addition to the over 3000 materials cataloged, representative materials from the anionic classes of oxides, fluorides, and sulfides are chosen to experimentally demonstrate chemical stability when in contact with Li10SiP2S12.},
  copyright = {\textcopyright{} 2019 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim},
  file = {/Users/shyue/Zotero/storage/DJWK7LWR/Fitzhugh et al. - A High-Throughput Search for Functionally Stable I.pdf;/Users/shyue/Zotero/storage/DL36BFWL/aenm.html},
  journal = {Advanced Energy Materials},
  keywords = {high-throughput,interface stability,lithium ion,solid-electrolyte,solid-state batteries},
  language = {en},
  number = {0}
}

@article{flickCavityCorrelatedElectronNuclearDynamics2018,
  title = {Cavity-{{Correlated Electron}}-{{Nuclear Dynamics}} from {{First Principles}}},
  author = {Flick, Johannes and Narang, Prineha},
  year = {2018},
  month = sep,
  volume = {121},
  pages = {113002},
  issn = {0031-9007, 1079-7114},
  doi = {10.1103/PhysRevLett.121.113002},
  file = {/Users/shyue/Zotero/storage/B5WZ8XT3/Flick and Narang - 2018 - Cavity-Correlated Electron-Nuclear Dynamics from F.pdf},
  journal = {Physical Review Letters},
  language = {en},
  number = {11}
}

@article{florezFirstprinciplesInsightsMagnetism2012,
  title = {First-Principles Insights on the Magnetism of Cubic {{SrTi1}}-{{xCoxO3}}-{$\delta$}},
  author = {Florez, Juan M and Ong, Shyue Ping and Onba{\c s}li, M. C. and Dionne, Gerald F and Vargas, P and Ceder, Gerbrand and Ross, Caroline A},
  year = {2012},
  volume = {100},
  pages = {252904},
  issn = {00036951},
  doi = {10.1063/1.4729830},
  abstract = {We present hybrid density functional calculations suggesting that magnetism in cubic SrTi1-xCoxO3-{$\delta$} (STCO) with x = 0.25 is sensitive to the nearest neighbor arrangement of the Co and the presence of oxygen vacancies. Spin polarized calculations for x = 0.25 in which the nearest neighbor (nn) Co spacing is a, a or a with a the lattice parameter predict lowest energies for the a nn separation and favor the ferromagnetic state. Oxygen deficiency ({$\delta$} = 0.125) lowers the average Co valence state and favors mixed valence and spin states (high spin for the Co adjacent to the vacancy and low for the non-adjacent Co), an increase of the band gap and an expansion of the lattice parameter compared to stoichiometric STCO in which both Co ions are low spin. Predicted configurations of the two neighboring Co ions are (t2g5eg0, t2g5eg0) and (t2g4eg2, t2g6eg0) with average 1.0 and 1.6 {$\mu$}B/Co for stoichiometric and 1-O-vacancy systems, respectively.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/38NN4RK2/2012 - Florez et al. - Applied Physics Letters.pdf},
  journal = {Applied Physics Letters},
  number = {25}
}

@article{fongyElectronicIonicWirings2010,
  title = {Electronic and {{Ionic Wirings Versus}} the {{Insertion Reaction Contributions}} to the {{Polarization}} in {{LiFePO}}[Sub 4] {{Composite Electrodes}}},
  shorttitle = {J. {{Electrochem}}. {{Soc}}.},
  author = {Fongy, C. and Jouanneau, S. and Guyomard, D. and Badot, J. C. and Lestriez, B.},
  year = {2010},
  month = dec,
  volume = {157},
  pages = {A1347--A1353},
  abstract = {Thedifferent contributions to the polarization of a LiFePO4 electrode areexperimentally discriminated in this work. The electrode total resistance isdominated at high rate by the contribution of the electronicand the ionic wires, the former being more important inthe case of electrodes with low compaction, while the latterbeing more important in the case of electrodes with highcompaction. A porosity in the 35\%\textendash 40\% range allows to minimizethe electrode polarization. At low rate, the electrode resistance isdominated by the resistance to lithium insertion into the activemass and follows the predictions of M. Gaberscek and J.Jamnik [Solid State Ionics, 177, 2647 (2006)]. We show herethat the resistance to lithium insertion decreases with the increaseof the specific current, a feature that suggests an increaseof the active particle conductivity with rate. The easy-handling methodologydescribed in this work should enable a more rational optimizationof the electrode formulation and processing conditions for better electrochemicalperformance. \textcopyright 2010 The Electrochemical Society},
  file = {/Users/shyue/Zotero/storage/63YMN4BW/2010 - Fongy et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  keywords = {association,composite materials,electrical conductivity,electrochemical electrodes,lithium compounds,porosity},
  number = {12}
}

@book{foresmanExploringChemistryElectronic1996,
  title = {Exploring {{Chemistry With Electronic Structure Methods}}: {{A Guide}} to {{Using Gaussian}}},
  author = {Foresman, James B. and Frisch, AEleen},
  year = {1996},
  publisher = {{Gaussian}},
  isbn = {0-9636769-3-8}
}

@article{fouassierNouveauxBronzesOxygenes1973,
  title = {Sur de Nouveaux Bronzes Oxyg\'en\'es de Formule {{Na$\chi$CoO2}} ({$X$}1). {{Le}} Syst\`eme Cobalt-Oxyg\`ene-Sodium},
  author = {Fouassier, C and Matejka, G and Reau, J and Hagenmuller, P},
  year = {1973},
  month = apr,
  volume = {6},
  pages = {532--537},
  issn = {00224596},
  doi = {10.1016/S0022-4596(73)80011-8},
  abstract = {An investigation of the sodium-cobalt-oxygen system allows the isolation of four new bronze type phases with the formula Na{$\chi$}.CoO2 ({$\chi$} 1). The structure consists of sheets of octahedra (CoO2)n between which are inserted the sodium ions. Their structures differ from one another by the stacking sequence of the oxygen layers, and by the distortions introduced as a result of the ordering of vacancies among the sodium layers. For phases containing high sodium content, the coordination of the sodium is octahedral; for phases containing smaller amounts of sodium, the coordination becomes trigonal-prismatic.},
  file = {/Users/shyue/Zotero/storage/2VXNTXMM/1973 - Fouassier et al. - Journal of Solid State Chemistry.pdf},
  journal = {Journal of Solid State Chemistry},
  number = {4}
}

@article{fouassierNouveauxBronzesOxygenes1973a,
  title = {Sur de {{Nouveaux Bronzes Oxygenes}} de {{Formule NaxCoO2}} (X\textbackslash textless1). {{Le Systeme Cobalt}}-{{Oxygene}}-{{Sodium}}},
  author = {Fouassier, Claude and Matejka, Guy and Reau, Jean-maurice and Hagenmuller, Paul},
  year = {1973},
  volume = {6},
  pages = {532--537},
  file = {/Users/shyue/Zotero/storage/BMAGEI3W/1973 - Fouassier et al. - Journal of Solid State Chemistry(2).pdf},
  journal = {Journal of Solid State Chemistry}
}

@article{fpplKristallstrukturenAlkaliperoxyde1957,
  title = {Die {{Kristallstrukturen}} Der {{Alkaliperoxyde}}},
  author = {F{\dbend}ppl, Hermann},
  year = {1957},
  month = sep,
  volume = {291},
  pages = {12--50},
  issn = {0044-2313},
  doi = {10.1002/zaac.19572910104},
  file = {/Users/shyue/Zotero/storage/I9B6Q89Y/1957 - F�ppl - Zeitschrift f�r anorganische und allgemeine Chemie.pdf},
  journal = {Zeitschrift f\dbend r anorganische und allgemeine Chemie},
  number = {1-4}
}

@article{franchiniGroundstatePropertiesMultivalent2007,
  title = {Ground-State Properties of Multivalent Manganese Oxides: {{Density}} Functional and Hybrid Density Functional Calculations},
  author = {Franchini, C. and Podloucky, R.},
  year = {2007},
  volume = {75},
  pages = {1--11},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.75.195128},
  file = {/Users/shyue/Zotero/storage/ZNS5TDIP/2007 - Franchini, Podloucky - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {19}
}

@article{franchiniPolaronicHoleTrapping2009,
  title = {Polaronic {{Hole Trapping}} in {{Doped BaBiO3}}},
  author = {Franchini, C. and Kresse, G. and Podloucky, R.},
  year = {2009},
  month = jun,
  volume = {102},
  pages = {256402},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.102.256402},
  abstract = {The present ab initio study shows that in BaBiO3, Bi3+ sites can trap two holes from the valence band to form Bi5+ cations. The trapping is accompanied by large local lattice distortions; therefore the composite particle consisting of the electronic hole and the local lattice phonon field forms a polaron. Our study clearly shows that even sp elements can trap carriers at lattice sites, if local lattice relaxations are sufficiently large to screen the localized hole. The derived model describes all relevant experimental results, and settles the issue of why hole-doped BaBiO3 remains semiconducting upon moderate hole doping.},
  file = {/Users/shyue/Zotero/storage/83WANEY6/2009 - Franchini, Kresse, Podloucky - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  keywords = {BA1-XKXBIO3,BAPB1-XBIXO3,INSULATOR,METAL-SEMICONDUCTOR TRANSITION,SUPERCONDUCTIVITY},
  number = {25}
}

@article{franciscoLithiumIonTrappingLocal2014,
  title = {Lithium-{{Ion Trapping}} from {{Local Structural Distortions}} in {{Sodium Super Ionic Conductor}} ({{NASICON}}) {{Electrolytes}}},
  author = {Francisco, Brian E and Stoldt, Conrad R and M'Peko, Jean-Claude},
  year = {2014},
  month = aug,
  volume = {26},
  pages = {4741--4749},
  issn = {0897-4756},
  doi = {10.1021/cm5013872},
  abstract = {Herein, we report a study on the structural and thermodynamic effects that cation size disparity may have in NASICONtype solid solutions. A sol-gel procedure was used to synthesize two new NASICON-type lithium-ion conductors with nominal compositions LiGe2-ySny(PO4)3 and Li1+xAlxGe2-y-(1/2)xSny-(1/2)x(PO4)3. The effect of tin substitution on structure and lithium-ion conductivity was studied with powder X-ray diffraction, Raman spectroscopy, and dielectric spectroscopy. It is found that, although increased unit-cell dimensions derived from X-ray data suggest that tin incorporation should open the conduction bottleneck regions and improve conductivity, a decrease in conductivity is observed. Analysis of the electrical data shows that the conduction activation energy is comprised of contributions from carrier motion and generation, the latter accounting for up to 20\% of the total activation energy. This result, currently unreported for NASICON-type materials, is correlated with local structural distortions observed in Raman spectra. It is deduced that the bottleneck regions suffer distortions due to the large ionic radius disparity among cationic constituents, which results in the ``trapping'' of charge carriers. Data estimated for the entropy of motion are also presented and discussed, considering the most probable thermodynamic equilibrium states.},
  journal = {Chemistry of Materials},
  number = {16}
}

@article{freireNewActiveLi2015,
  title = {A New Active {{Li}}\textendash{{Mn}}\textendash{{O}} Compound for High Energy Density {{Li}}-Ion Batteries},
  author = {Freire, M. and Kosova, N. V. and Jordy, C. and Chateigner, D. and Lebedev, O. I. and Maignan, A. and Pralong, V.},
  year = {2015},
  volume = {15},
  pages = {1--6},
  issn = {1476-1122},
  doi = {10.1038/nmat4479},
  abstract = {The search for new materials that could improve the energy density of Li-ion batteries is one of today's most challenging issues. Many families of transition metal oxides as well as transition metal polyanionic frameworks have been proposed during the past twenty years1, 2. Among them, manganese oxides, such as the LiMn2O4 spinel or the overlithiated oxide Li[Li1/3Mn2/3]O2, have been intensively studied owing to the low toxicity of manganese-based materials and the high redox potential of the Mn3+/Mn4+ couple. In this work, we report on a new electrochemically active compound with the `Li4Mn2O5' composition, prepared by direct mechanochemical synthesis at room temperature. This rock-salt-type nanostructured material shows a discharge capacity of 355 mAh g-1, which is the highest yet reported among the known lithium manganese oxide electrode materials. According to the magnetic measurements, this exceptional capacity results from the electrochemical activity of the Mn3+/Mn4+ and O2-/O- redox couples, and, importantly, of the Mn4+/Mn5+ couple also.},
  file = {/Users/shyue/Zotero/storage/JGTUUT4L/2015 - Freire et al. - Nature Materials.pdf},
  journal = {Nature Materials},
  number = {November},
  pmid = {26595122}
}

@book{frenkelUnderstandingMolecularSimulation2002,
  title = {Understanding Molecular Simulation: From Algorithms to Applications},
  author = {Frenkel, Daan and Smit, Berend},
  year = {2002},
  publisher = {{Academic Press}}
}

@article{freunbergerLithiumOxygenBatteryEtherBased2011,
  title = {The {{Lithium}}-{{Oxygen Battery}} with {{Ether}}-{{Based Electrolytes}}.},
  author = {a Freunberger, Stefan and Chen, Yuhui and Drewett, Nicholas E and Hardwick, Laurence J and Bard{\'e}, Fanny and Bruce, Peter G},
  year = {2011},
  month = jul,
  pages = {8609--8613},
  issn = {1521-3773},
  doi = {10.1002/anie.201102357},
  file = {/Users/shyue/Zotero/storage/LBL4CAQE/2011 - Freunberger et al. - Angewandte Chemie (International ed. in English).pdf},
  journal = {Angewandte Chemie (International ed. in English)},
  pmid = {21805544}
}

@article{freunbergerReactionsRechargeableLithiumO2011,
  title = {Reactions in the {{Rechargeable Lithium}}-{{O}}(2) {{Battery}} with {{Alkyl Carbonate Electrolytes}}.},
  author = {a Freunberger, Stefan and Chen, Yuhui and Peng, Zhangquan and Griffin, John M and Hardwick, Laurence J and Bard{\'e}, Fanny and Nov{\'a}k, Petr and Bruce, Peter G and Bard{\'e}, Fanny and Nov{\'a}k, Petr},
  year = {2011},
  month = may,
  volume = {133},
  pages = {8040--8047},
  issn = {1520-5126},
  doi = {10.1021/ja2021747},
  abstract = {The nonaqueous rechargeable lithium-O(2) battery containing an alkyl carbonate electrolyte discharges by formation of C(3)H(6)(OCO(2)Li)(2), Li(2)CO(3), HCO(2)Li, CH(3)CO(2)Li, CO(2), and H(2)O at the cathode, due to electrolyte decomposition. Charging involves oxidation of C(3)H(6)(OCO(2)Li)(2), Li(2)CO(3), HCO(2)Li, CH(3)CO(2)Li accompanied by CO(2) and H(2)O evolution. Mechanisms are proposed for the reactions on discharge and charge. The different pathways for discharge and charge are consistent with the widely observed voltage gap in Li-O(2) cells. Oxidation of C(3)H(6)(OCO(2)Li)(2) involves terminal carbonate groups leaving behind the OC(3)H(6)O moiety that reacts to form a thick gel on the Li anode. Li(2)CO(3), HCO(2)Li, CH(3)CO(2)Li, and C(3)H(6)(OCO(2)Li)(2) accumulate in the cathode on cycling correlating with capacity fading and cell failure. The latter is compounded by continuous consumption of the electrolyte on each discharge.},
  file = {/Users/shyue/Zotero/storage/3AHNFG4I/2011 - Freunberger et al. - Journal of the American Chemical Society.pdf;/Users/shyue/Zotero/storage/KI8LDN35/2011 - Freunberger et al. - Journal of the American Chemical Society(2).pdf},
  journal = {Journal of the American Chemical Society},
  number = {20},
  pmid = {21524112}
}

@article{friedmanStudiesPolaronMotion1963,
  title = {Studies of Polaron Motion {{Part III}}: {{The Hall}} Mobility of the Small Polaron},
  author = {Friedman, L and Holstein, T},
  year = {1963},
  volume = {21},
  pages = {494--549},
  issn = {00034916},
  doi = {10.1016/0003-4916(63)90130-1},
  abstract = {The one-dimensional molecular crystal model of polaron motion, developed in parts I and II, is suitably generalized to consider the existence of a Hall effect. As in II, the treatment is confined to the case for which the electronic-overlap term of the total Hamiltonian is a small perturbation. In zeroth order\textemdash i.e., in the absence of this term\textemdash the electron is localized at a given site. The vibrational state of the system is specified by a set of quantum numbers, Nk, giving the degree of excitation of each vibrational mode. The existence of a nonvanishing electronic bandwidth then gives rise to transitions to neighboring sites. Of principal interest in the present paper is the high temperature regime (T \textbackslash textgreater Tt, as defined in II) where polaron motion is predominantly by means of random jumps between neighboring sites. Although the lowest order jump rate is adequate in considering the polaron drift mobility, higher order processes, involving the occupation of (at least) three sites, must be taken into account in treating the Hall effect. In particular, it is demonstrated the relative probability of the electron, initially located on one of the three sites, hopping to one or the other of the remaining two sites, is modified by a contribution which, both in sign and magnitude, is linearly proportional to the applied magnetic field. This effect is shown to arise from the interference between the amplitude for the direct transition from the initial to the final site, and the amplitude for an indirect, second order transition, involving intermediate occupancy of the third site. The (magnetic) field induced components of the jump rates, corresponding to the above processes, are first calculated by a classical occurrence-probability approach which treats the lattice vibrational coordinates as given functions of time. The second approach presents a full quantum mechanical calculation of the jump rates. The results of this treatment agree with those of the occurrence-probability approach in the classical limit (T {$\Theta$}De bye). The order of magnitude of the calculated Hall Coefficients are found to be greater than or comparable to the ``normal'' result (R = -1/nec) depending on whether or not the three sites involved in the transition are mutually nearest neighbors. A final note corrects an error in a previous paper by one of the authors (T. H.) concerning the sign of the Hall effect in impurity conduction.},
  file = {/Users/shyue/Zotero/storage/Z42MHEYA/1963 - Friedman, Holstein - Annals of Physics.pdf},
  journal = {Annals of Physics},
  number = {3}
}

@article{friedrichsSystematicEnumerationCrystalline1999,
  title = {Systematic Enumeration of Crystalline Networks},
  author = {Friedrichs, Olaf Delgado and Dress, Andreas W. M. and Huson, Daniel H. and Klinowski, Jacek and Mackay, Alan L.},
  year = {1999},
  month = aug,
  volume = {400},
  pages = {644--647},
  issn = {0028-0836, 1476-4687},
  doi = {10.1038/23210},
  file = {/Users/shyue/Zotero/storage/2DF8WMKD/Friedrichs et al. - 1999 - Systematic enumeration of crystalline networks.pdf},
  journal = {Nature},
  language = {en},
  number = {6745}
}

@book{frischGaussian03Revision,
  title = {Gaussian 03, {{Revision C}}.02},
  author = {Frisch, M J and Trucks, G W and Schlegel, H B and Scuseria, G E and Robb, M A and Cheeseman, J R and Montgomery Jr., J A and Vreven, T and Kudin, K N and Burant, J C and Millam, J M and Iyengar, S S and Tomasi, J and Barone, V and Mennucci, B and Cossi, M and Scalmani, G and Rega, N and Petersson, G A and Nakatsuji, H and Hada, M and Ehara, M and Toyota, K and Fukuda, R and Hasegawa, J and Ishida, M and Nakajima, T and Honda, Y and Kitao, O and Nakai, H and Klene, M and Li, X and Knox, J E and Hratchian, H P and Cross, J B and Bakken, V and Adamo, C and Jaramillo, J and Gomperts, R and Stratmann, R E and Yazyev, O and Austin, A J and Cammi, R and Pomelli, C and Ochterski, J W and Ayala, P Y and Morokuma, K and Voth, G A and Salvador, P and Dannenberg, J J and Zakrzewski, V G and Dapprich, S and Daniels, A D and Strain, M C and Farkas, O and Malick, D K and Rabuck, A D and Raghavachari, K and Foresman, J B and Ortiz, J V and Cui, Q and Baboul, A G and Clifford, S and Cioslowski, J and Stefanov, B B and Liu, G and Liashenko, A and Piskorz, P and Komaromi, I and Martin, R L and Fox, D J and Keith, T and {Al-Laham}, M A and Peng, C Y and Nanayakkara, A and Challacombe, M and Gill, P M W and Johnson, B and Chen, W and Wong, M W and Gonzalez, C and Pople, J A}
}

@article{frischmannSupramolecularPeryleneBisimidePolysulfide2015,
  title = {Supramolecular {{Perylene Bisimide}}-{{Polysulfide Gel Networks}} as {{Nanostructured Redox Mediators}} in {{Dissolved Polysulfide Lithium}}-{{Sulfur Batteries}}},
  author = {Frischmann, Peter D and Gerber, Laura C H and Doris, Sean E and Tsai, Erica Y and Fan, Frank Y and Qu, Xiaohui and Jain, Anubhav and Persson, Kristin A and Chiang, Yet Ming and Helms, Brett A},
  year = {2015},
  volume = {27},
  pages = {6765--6770},
  issn = {15205002},
  doi = {10.1021/acs.chemmater.5b02955},
  abstract = {Here we report a new redox-active perylene bisimide (PBI)-polysulfide (PS) gel that overcomes electronic charge-transport bottlenecks common to lithium-sulfur (Li-S) hybrid redox flow batteries designed for long-duration grid-scale energy storage applications. PBI was identified as a supramolecular redox mediator for soluble lithium polysulfides from a library of 85 polycyclic aromatic hydrocarbons by using a high-throughput computational platform; furthermore, these theoretical predictions were validated electrochemically. Challenging conventional wisdom, we found that {$\pi$}-stacked PBI assemblies were stable even in their reduced state through secondary interactions between PBI nanofibers and Li2Sn, which resulted in a redox-active, flowable 3-D gel network. The influence of supramolecular charge-transporting PBI-PS gel networks on Li-S battery performance was investigated in depth and revealed enhanced sulfur utilization and rate performance (C/4 and C/8) at a sulfur loading of 4 mg cm-2 and energy density of 44 Wh L-1 in the absence of conductive carbon additives.},
  journal = {Chemistry of Materials},
  number = {19}
}

@article{frohlichElectronsLatticeFields1954,
  title = {Electrons in Lattice Fields},
  author = {Fr{\"o}hlich, H.},
  year = {1954},
  month = jul,
  volume = {3},
  pages = {325--361},
  issn = {0001-8732},
  doi = {10.1080/00018735400101213},
  abstract = {This Article does not have an abstract.},
  journal = {Advances in Physics},
  number = {11}
}

@article{fuentesInfluenceMicrostructureElectrical2001,
  title = {Influence of Microstructure on the Electrical Properties of {{NASICON}} Materials},
  author = {Fuentes, R and Figueiredo, F.M. and Marques, F.M.B. and Franco, J.I.},
  year = {2001},
  month = mar,
  volume = {140},
  pages = {173--179},
  issn = {01672738},
  doi = {10.1016/S0167-2738(01)00701-9},
  abstract = {NASICON-type compounds with the nominal formula, Na3Si2Zr1.88Y0.12PO12, were prepared by a typical ceramic route with different microstructures. The samples were fired in the temperature range 1190\textendash 12358C with sintering periods between 2 and 80 h. Results showed a significant influence of the processing conditions on the microstructure, affecting both grain and grain boundaries. Electrical conductivity was mainly controlled by the grain boundary contribution, which is strongly dependent on the grain size and density of grain boundaries. A maximum conductivity value of about 2.7=10y3 S cmy1 at room temperature was obtained with samples sintered at 12208C for 40 h.},
  file = {/Users/shyue/Zotero/storage/IEM3R6LC/2001 - Fuentes et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {electrical conductivity,impedance spectroscopy,microstructure,nasicon},
  number = {1-2}
}

@article{fuGarnetElectrolyteBased2017,
  title = {Toward Garnet Electrolyte\textendash Based {{Li}} Metal Batteries: {{An}}