text:
Ultrathin, Highly Effective, Artificial Solid-State Electrolyte/Metallic {{Li}} Interface},
  author = {Fu, Kun Kelvin and Gong, Yunhui and Liu, Boyang and Zhu, Yizhou and Xu, Shaomao and Yao, Yonggang and Luo, Wei and Wang, Chengwei and Lacey, Steven D and Dai, Jiaqi and Chen, Yanan and Mo, Yifei and Wachsman, Eric and Hu, Liangbing},
  year = {2017},
  month = apr,
  volume = {3},
  pages = {e1601659},
  issn = {2375-2548},
  doi = {10.1126/sciadv.1601659},
  abstract = {Solid-state batteries are a promising option toward high energy and power densities due to the use of lithium (Li) metal as an anode. Among all solid electrolyte materials ranging from sulfides to oxides and oxynitrides, cubic garnet\textendash type Li 7 La 3 Zr 2 O 12 (LLZO) ceramic electrolytes are superior candidates because of their high ionic conductivity (10 -3 to 10 -4 S/cm) and good stability against Li metal. However, garnet solid electrolytes generally have poor contact with Li metal, which causes high resistance and uneven current distribution at the interface. To address this challenge, we demonstrate a strategy to engineer the garnet solid electrolyte and the Li metal interface by forming an intermediary Li-metal alloy, which changes the wettability of the garnet surface (lithi-ophobic to lithiophilic) and reduces the interface resistance by more than an order of magnitude: 950 ohm{$\cdot$}cm 2 for the pristine garnet/Li and 75 ohm{$\cdot$}cm 2 for the surface-engineered garnet/Li. Li 7 La 2.75 Ca 0.25 Zr 1.75 Nb 0.25 O 12 (LLCZN) was selected as the solid-state electrolyte (SSE) in this work because of its low sintering temperature, stabilized cubic garnet phase, and high ionic conductivity. This low area-specific resistance enables a solid-state garnet SSE/Li metal configuration and promotes the development of a hybrid electrolyte system. The hybrid system uses the improved solid-state garnet SSE Li metal anode and a thin liquid electrolyte cathode interfacial layer. This work provides new ways to address the garnet SSE wetting issue against Li and get more stable cell performances based on the hybrid electrolyte system for Li-ion, Li-sulfur, and Li-oxygen batteries toward the next generation of Li metal batteries.},
  file = {/Users/shyue/Zotero/storage/Y2V3SDWY/2017 - Fu et al. - Science Advances.pdf},
  journal = {Science Advances},
  number = {4}
}

@article{fujimuraAcceleratedMaterialsDesign2013,
  title = {Accelerated {{Materials Design}} of {{Lithium Superionic Conductors Based}} on {{First}}-{{Principles Calculations}} and {{Machine Learning Algorithms}}},
  author = {Fujimura, Koji and Seko, Atsuto and Koyama, Yukinori and Kuwabara, Akihide and Kishida, Ippei and Shitara, Kazuki and Fisher, Craig a. J. and Moriwake, Hiroki and Tanaka, Isao},
  year = {2013},
  month = apr,
  volume = {3},
  pages = {980--985},
  issn = {16146832},
  doi = {10.1002/aenm.201300060},
  abstract = {A method for efficiently screening a wide compositional and structural phase space of LISICON-type superionic conductors is presented that utilizes a machine-learning technique for combining theoretical and experimental datasets. By iteratively performing systematic sets of first-principles calculations and focused experiments, it is shown how the materials design process can be greatly accelerated, suggesting potentially superior candidate lithium superionic conductors.},
  file = {/Users/shyue/Zotero/storage/MCHYQITX/2013 - Fujimura et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials},
  number = {8}
}

@article{fultzVibrationalThermodynamicsMaterials2010,
  title = {Vibrational Thermodynamics of Materials},
  author = {Fultz, Brent},
  year = {2010},
  month = may,
  volume = {55},
  pages = {247--352},
  issn = {00796425},
  doi = {10.1016/j.pmatsci.2009.05.002},
  abstract = {The literature on vibrational thermodynamics of materials is reviewed. The emphasis is on metals and alloys, especially on the progress over the last decade in understanding differences in the vibrational entropy of different alloy phases and phase transformations. Some results on carbides, nitrides, oxides, hydrides and lithium-storage materials are also covered. Principles of harmonic phonons in alloys are organized into thermodynamic models for unmixing and ordering transformations on an Ising lattice, and extended for non-harmonic potentials. Owing to the high accuracy required for the phonon frequencies, quantitative predictions of vibrational entropy with analytical models prove elusive. Accurate tools for such calculations or measurements were challenging for many years, but are more accessible today. Ab initio methods for calculating phonons in solids are summarized. The experimental techniques of calorimetry, inelastic neutron scattering, and inelastic X-ray scattering are explained with enough detail to show the issues of using these methods for investigations of vibrational thermodynamics. The explanations extend to methods of data analysis that affect the accuracy of thermodynamic information. It is sometimes possible to identify the structural and chemical origins of the differences in vibrational entropy of materials, and the number of these assessments is growing. There has been considerable progress in our understanding of the vibrational entropy of mixing in solid solutions, compound formation from pure elements, chemical unmixing of alloys, order\textendash disorder transformations, and martensitic transformations. Systematic trends are available for some of these phase transformations, although more examples are needed, and many results are less reliable at high temperatures. Nanostructures in materials can alter sufficiently the vibrational dynamics to affect thermodynamic stability. Internal stresses in polycrystals of anisotropic materials also contribute to the heat capacity. Lanthanides and actinides show a complex interplay of vibrational, electronic, and magnetic entropy, even at low temperatures. A ``quasiharmonic model'' is often used to extend the systematics of harmonic phonons to high temperatures by accounting for the effects of thermal expansion against a bulk modulus. Non-harmonic effects beyond the quasiharmonic approximation originate from the interactions of thermally-excited phonons with other phonons, or with the interactions of phonons with electronic excitations. In the classical high temperature limit, the adiabatic electron\textendash phonon coupling can have a surprisingly large effect in metals when temperature causes significant changes in the electron density near the Fermi level. There are useful similarities in how temperature, pressure, and composition alter the conduction electron screening and the interatomic force constants. Phonon\textendash phonon ``anharmonic'' interactions arise from those non-harmonic parts of the interatomic potential that cannot be accounted for by the quasiharmonic model. Anharmonic shifts in phonon frequency with temperature can be substantial, but trends are not well understood. Anharmonic phonon damping does show systematic trends, however, at least for fcc metals. Trends of vibrational entropy are often justified with atomic properties such as atomic size, electronegativity, electron-to-atom ratio, and mass. Since vibrational entropy originates at the level of electrons in solids, such rules of thumb prove no better than similar rules devised for trends in bonding and structure, and tend to be worse. Fortunately, the required tools for accurate experimental investigations of vibrational entropy have improved dramatically over the past few years, and the required ab initio methods have become more accessible. Steady progress is expected for understanding the phenomena reviewed here, as investigations are performed with the new tools of experiment and theory, sometimes in integrated ways.},
  file = {/Users/shyue/Zotero/storage/3SCVSLHR/2010 - Fultz - Progress in Materials Science.pdf},
  journal = {Progress in Materials Science},
  number = {4}
}

@article{furlanEngagingStudentsEarly2009,
  title = {Engaging Students in Early Exploration of Nanoscience Topics Using Hands-on Activities and Scanning Tunneling Microscopy},
  author = {Furlan, Ping Y.},
  year = {2009},
  volume = {86},
  pages = {705--711},
  issn = {00219584},
  doi = {10.1021/ed086p705},
  abstract = {This manuscript reports on efforts to introduce beginning college students to the modern nanoscience field. These include: implementing selected experiments into sequencing core first-year and second-year chemistry laboratory courses; providing students with a first research experience; and engaging them in service learning and outreach programs where they act as activity presenters. The various projects, emphasizing hands-on learning, have affected a large number of science and engineering students and also thousands of students in grades K-12. The program provides students with experiences working with nanomaterials and using scanning tunneling microscopy. By participating in these projects, students have increased their awareness and knowledge of different areas of nanoscience and improved their attitudes toward chemistry. (Contains 1 table, 5 figures, and 1 note.)},
  journal = {Journal of Chemical Education},
  number = {6}
}

@article{gaberscekElectrochemicalKineticsPorous2007,
  title = {Electrochemical Kinetics of Porous, Carbon-Decorated {{LiFePO4}} Cathodes: Separation of Wiring Effects from Solid State Diffusion.},
  author = {Gaberscek, Miran and K{\"u}zma, Mirjana and Jamnik, Janez},
  year = {2007},
  volume = {9},
  pages = {1815--20},
  issn = {1463-9076},
  doi = {10.1039/b618822b},
  abstract = {We try to identify the rate-determining step of electrochemical kinetics of a LiFePO(4)-carbon composite electrode by varying the mass of electrode and, additionally, by varying the charge-discharge current in a wide range. It is shown that the reversible capacity is almost independent of electrode mass at currents lower than ca. 1 C (170 mAh g(-1)). At higher currents, however, the reversible capacity starts to drop significantly. The electrode resistance determined from the corresponding polarization voltage shows inverse proportionality with mass at currents smaller than 1 C. At higher currents the electrode resistance is almost independent of electrode mass. We conclude that at lower currents (below 1 C) the main transport step is related to the active particles themselves (either to incorporation reaction or solid state diffusion of Li). At higher currents the contribution of electronic and ionic transport towards the active particles becomes substantial and should be taken into account when designing high-rate insertion electrodes.},
  journal = {Physical chemistry chemical physics : PCCP},
  keywords = {Chemical,Computer Simulation,Diffusion,Electric Impedance,Electric Power Supplies,Electric Wiring,Electrochemistry,Electrochemistry: instrumentation,Electrochemistry: methods,Electrodes,Equipment Design,Equipment Failure Analysis,Ferric Compounds,Ferric Compounds: chemistry,Kinetics,Lithium,Lithium: chemistry,Microelectrodes,Models,Porosity,Semiconductors},
  number = {15},
  pmid = {17415493}
}

@article{gabrischCharacterDislocationsLiCoO2002,
  title = {The {{Character}} of {{Dislocations}} in {{LiCoO}}[Sub 2]},
  author = {Gabrisch, H. and Yazami, R. and Fultz, B.},
  year = {2002},
  volume = {5},
  pages = {A111},
  issn = {10990062},
  doi = {10.1149/1.1472257},
  abstract = {Dislocations in LiCoO2 were observed by transmission electron microscopy, and their Burgers vectors were determined by analysis of diffraction contrast in tilting experiments. The configuration of all dislocations indicates that they are glissile, and dislocation configurations were found that are indicative of active slip planes. Perfect dislocations of a/3\^112\textasciimacron{} 0\& type Burgers vectors were observed on \$0001\% habit planes. These perfect dislocations sometimes dissociate into Shockley partial dislocations with a/3\^101\textasciimacron{} 0\& type Burgers vectors. Glide of these partial dislocations can account for the sequence of crystal structures O3, H1-3, O1 that occur with the delithiation of LiCoO2 . The presence of glissile dislocations also suggests possible damage mechanisms during cycling.},
  file = {/Users/shyue/Zotero/storage/YDQ2R42I/2002 - Gabrisch, Yazami, Fultz - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {6}
}

@article{gabrischTransmissionElectronMicroscope2008,
  title = {Transmission {{Electron Microscope Studies}} of {{LiNi}}[Sub 1/3]{{Mn}}[Sub 1/3]{{Co}}[Sub 1/3]{{O}}[Sub 2] before and after {{Long}}-{{Term Aging}} at 70\textdegree{{C}}},
  author = {Gabrisch, Heike and Yi, Tanghong and Yazami, Rachid},
  year = {2008},
  volume = {11},
  pages = {A119},
  issn = {10990062},
  doi = {10.1149/1.2919713},
  abstract = {LiNi1/3Mn1/3Co1/3O2 is a potential cathode material for high-power applications in lithium-ion batteries. While cation ordering on a 3 3 R30\textdegree{} in-plane superlattice was proposed for the layered structure, the experimental data do not fully support this model. Here, we present a systematic electron diffraction study of LiNi1/3Mn1/3Co1/3O2 in the pristine state and after aging. Our results show that a mixture of different phases in the starting material transforms to the O3-type phase and the cubic spinel phase after aging, accompanied by an increase in the percentage of polycrystals.},
  file = {/Users/shyue/Zotero/storage/22KGSMUZ/2008 - Gabrisch, Yi, Yazami - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {7}
}

@techreport{gainesCostsLithiumIonBatteries2000,
  title = {Costs of {{Lithium}}-{{Ion Batteries}} for {{Vehicles}}},
  author = {Gaines, Linda and Cuenca, Roy},
  year = {2000},
  institution = {{Argonne National Laboratory Transportation Technology R\&D Center}},
  file = {/Users/shyue/Zotero/storage/VAKQY484/2000 - Gaines, Cuenca - Energy.pdf}
}

@article{gajdosLinearOpticalProperties2006,
  title = {Linear Optical Properties in the Projector-Augmented Wave Methodology},
  author = {Gajdo{\v s}, M. and Hummer, K. and Kresse, G. and Furthm{\"u}ller, J. and Bechstedt, F.},
  year = {2006},
  month = jan,
  volume = {73},
  pages = {045112},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.73.045112},
  journal = {Physical Review B},
  number = {4}
}

@article{galinskiIonicLiquidsElectrolytes2006,
  title = {Ionic Liquids as Electrolytes},
  author = {Galinski, M and Lewandowski, A and Stepniak, I},
  year = {2006},
  volume = {51},
  pages = {5567--5580},
  file = {/Users/shyue/Zotero/storage/F9NENSX5/2006 - Galinski, Lewandowski, Stepniak - Electrochim. Acta.pdf},
  journal = {Electrochim. Acta}
}

@article{gallantInfluenceLi2O2Morphology2013,
  title = {Influence of {{Li2O2}} Morphology on Oxygen Reduction and Evolution Kinetics in {{Li}}-{{O2}} Batteries},
  author = {Gallant, Betar M and Kwabi, David Gator and Mitchell, Robert R and Zhou, Jigang and Thompson, Carl and {Shao-Horn}, Yang},
  year = {2013},
  issn = {1754-5692},
  doi = {10.1039/c3ee40998h},
  abstract = {Understanding the origins of high overpotentials required for Li2O2 oxidation in Li-O2 batteries is critical for developing 10 practical devices with improved round-trip efficiency. While a number of studies have reported different Li2O2 morphologies formed during discharge, the influence of the morphology and structure of Li2O2 on the oxygen evolution reaction (OER) kinetics and pathways is not known. Here, we show that two characteristic Li2O2 morphologies are formed in carbon nanotube (CNT) electrodes in a 1,2- dimethoxyethane (DME) electrolyte: discs / toroids (50 - 200 nm) at low rates / overpotentials (10 mA/gC or E \textbackslash textgreater 2.7 V vs. Li), or small particles (\textbackslash textless 20 nm) at higher rates / overpotentials. Upon galvanostatic charging, small particles exhibit a sloping profile with low 15 overpotential (\textbackslash textless 4 V) while discs exhibit a two-stage process involving an initially sloping region followed by a voltage plateau. Potentiostatic intermittent titration technique (PITT) measurements reveal that charging in the sloping region corresponds to solid solution-like delithiation, whereas the voltage plateau (E = 3.4 V vs. Li) corresponds to two-phase oxidation. The marked differences in charging profiles is attributed to differences in surface structure, as supported by X-ray absorption near edge structure (XANES) data showing that oxygen anions on disc surfaces have LiO2-like electronic features while those on the particle surfaces are more bulk Li2O2- 20 like with modified electronic structure compared to commercial Li2O2. Such an integrated structural, chemical, and morphological approach to understanding the OER kinetics provides new insights into the desirable discharge product structure for charging at lower overpotentials.},
  journal = {Energy \& Environmental Science},
  number = {207890}
}

@article{galvenInstabilityLithiumGarnet2011,
  title = {Instability of the {{Lithium Garnet Li}} 7 {{La}} 3 {{Sn}} 2 {{O}} 12 : {{Li}} + /{{H}} + {{Exchange}} and {{Structural Study}}},
  author = {Galven, Cyrille and Fourquet, Jean-louis and {Crosnier-Lopez}, Marie-Pierre and Le Berre, Fran{\c c}oise},
  year = {2011},
  month = apr,
  volume = {23},
  pages = {1892--1900},
  issn = {0897-4756},
  doi = {10.1021/cm103595x},
  abstract = {We demonstrate for the first time the instability of the lithium garnet Li7La3Sn2O12 toward moisture. In ambient air a spontaneous Li\th/H\th{} exchange occurs leading to Li7-xHxLa3Sn2O12. The lithium released is combined with the atmospheric CO2 under the Li2CO3 form making Li7La3Sn2O12 a CO2 absorbent. The structural study of the exchanged Li7-xHxLa3Sn2O12 phase has been performed on samples obtained by heating at reflux the mother compound in a solution of benzoic acid/ ethanol during one week. After chemical analysis of the lithium content and thermal analysis, the compound has been structurally characterized by the Rietveld method from powder and single crystal XRD experiments. It was found to crystallize in the cubic space group Ia3d with a Li\th{} distribution comparable to that observed in other cubic lithium garnets: three lithium sites partially occupied (24d, 48g, and 96h). The total ionic conduction of the exchanged garnet has been studied by impedance spectroscopy and compared to that of the mother form Li7La3Sn2O12. This study revealed that after Li\th/H\th{} exchange the conduction remains unchanged.},
  file = {/Users/shyue/Zotero/storage/AUS46Z3H/2011 - Galven et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {garnet oxide,ionic conductor,ionic exchange,proton,single crystal x-ray diffraction,x-ray powder diffraction},
  number = {7}
}

@article{galvenInstabilityLithiumGarnets2012,
  title = {Instability of {{Lithium Garnets}} against {{Moisture}}. {{Structural Characterization}} and {{Dynamics}} of {{Li7}}-{{xHxLa3Sn2O12and Li5}}-{{xHxLa3Nb2O12}}},
  author = {Galven, Cyrille and Dittmer, Jens and Suard, Emmanuelle and Le Berre, Fran{\c c}oise and {Crosnier-Lopez}, Marie-Pierre},
  year = {2012},
  volume = {24},
  pages = {3335--3345},
  doi = {10.1021/cm300964k},
  journal = {Chemistry of Materials},
  number = {17}
}

@article{gamlielOrganometalPerovskiteBased2014,
  title = {Organo-Metal Perovskite Based Solar Cells: Sensitized versus Planar Architecture},
  author = {Gamliel, Shany and Etgar, Lioz},
  year = {2014},
  volume = {4},
  pages = {29012},
  issn = {2046-2069},
  doi = {10.1039/C4RA03981E},
  abstract = {Organo-metal halide perovskite is composed of ABX3 structure in which A represents a cation, B a divalent metal cation and X halide. The organo-metal perovskite shows very good potential to be used as a light harvester in the solar cell due to its direct band gap, large absorption coefficient, high carrier mobility and good stability. However, there is an important question in the photovoltaic field regarding the more advantageous architecture for perovskite based solar cells. Several studies showed sensitized perovskite solar cells achieving high performance, while high efficiency was also observed with planar architecture. Consequently, it is still an open questionable regarding which operation mechanism and which architecture offers better results. This review describes both architectures, based on studies in the field. In the case of sensitized structure, there are more difficulties in pore filling, naturally more recombination, and the possibility to use thicker metal oxide films. In the planar structure, thin metal oxide films are used, less recombination was observed and there are no infiltration problems. Both architectures exhibit long-range diffusion length and meet the demand for excellent coverage of the perovskite film.},
  journal = {RSC Advances},
  number = {55}
}

@article{ganeshAccurateStaticDynamic2011,
  title = {Accurate Static and Dynamic Properties of Liquid Electrolytes for {{Li}}-Ion Batteries from Ab Initio Molecular Dynamics.},
  author = {Ganesh, P and Jiang, De-en and Kent, P R C},
  year = {2011},
  month = mar,
  volume = {115},
  pages = {3085--90},
  issn = {1520-5207},
  doi = {10.1021/jp2003529},
  abstract = {Lithium-ion batteries have the potential to revolutionize the transportation industry, as they did for wireless communication. A judicious choice of the liquid electrolytes used in these systems is required to achieve a good balance among high-energy storage, long cycle life and stability, and fast charging. Ethylene-carbonate (EC) and propylene-carbonate (PC) are popular electrolytes. However, to date, almost all molecular-dynamics simulations of these fluids rely on classical force fields, while a complete description of the functionality of Li-ion batteries will eventually require quantum mechanics. We perform accurate ab initio molecular-dynamics simulations of ethylene- and propylene-carbonate with LiPF(6) at experimental concentrations to build solvation models which explain available neutron scattering and nuclear magnetic resonance (NMR) results and to compute Li-ion solvation energies and diffusion constants. Our results suggest some similarities between the two liquids as well as some important differences. Simulations also provide useful insights into formation of solid-electrolyte interphases in the presence of electrodes in conventional Li-ion batteries.},
  file = {/Users/shyue/Zotero/storage/IVZGGQWP/2011 - Ganesh, Jiang, Kent - The journal of physical chemistry. B.pdf},
  journal = {The journal of physical chemistry. B},
  number = {12},
  pmid = {21384941}
}

@article{ganeshSolidElectrolyteInterphase2012,
  title = {Solid\textendash{{Electrolyte Interphase Formation}} and {{Electrolyte Reduction}} at {{Li}}-{{Ion Battery Graphite Anodes}}: {{Insights}} from {{First}}-{{Principles Molecular Dynamics}}},
  author = {Ganesh, P. and Kent, P. R. C. and Jiang, De-en},
  year = {2012},
  month = nov,
  volume = {116},
  pages = {24476--24481},
  issn = {1932-7447},
  doi = {10.1021/jp3086304},
  file = {/Users/shyue/Zotero/storage/ZLK3SJW4/2012 - Ganesh, Kent, Jiang - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C},
  number = {46}
}

@article{gaoLithiumAtomAsite2013,
  title = {Lithium Atom and {{A}}-Site Vacancy Distributions in Lanthanum Lithium Titanate},
  author = {Gao, Xiang and Fisher, Craig A.J. and Kimura, Teiichi and Ikuhara, Yumi H. and Moriwake, Hiroki and Kuwabara, Akihide and Oki, Hideki and Tojigamori, Takeshi and Huang, Rong and Ikuhara, Yuichi},
  year = {2013},
  volume = {25},
  pages = {1607--1614},
  issn = {08974756},
  doi = {10.1021/cm3041357},
  abstract = {Lanthanum lithium titanate (LLTO) is one of the most promising electrolyte materials for all-solid-state lithium-ion batteries. Despite numerous studies, the detailed crystal structure is still open to conjecture because of the difficulty of identifying precisely the positions of Li atoms and the distribution of intrinsic cation vacancies. Here we use subangstrom resolution scanning transmission electron microscopy (STEM) imaging methods and spatially resolved electron energy loss spectroscopy (EELS) analysis to examine the local atomic structure of LLTO. Direct annular bright-field (ABF) observations show Li locations on O4 window positions in Li-poor phase La0.62Li0.16TiO3 and near to A-site positions in Li-rich phase La0.56Li0.33TiO3. Local clustering of A-site vacancies results in aggregation of Li atoms, enhanced octahedral tilting and distortion, formation of O vacancies, and partial Ti4+ reduction. The results suggest local LLTO structures depend on a balance between the distribution of A-site vacancies and the need to maintain interlayer charge neutrality. The associated local clustering of A-site vacancies and aggregation of Li atoms is expected to affect the Li-ion migration pathways, which change from two-dimensional in Li-poor LLTO to three-dimensional in Li-rich LLTO. This study demonstrates how a combination of advanced STEM and EELS analysis can provide critical insights into the atomic structure and crystal chemistry of solid ionic conductors.},
  file = {/Users/shyue/Zotero/storage/DUVAQP23/2013 - Gao et al. - Chemistry of Materials(2).pdf;/Users/shyue/Zotero/storage/XHFC35ME/2013 - Gao et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {ionic conductor,Li-ion battery,scanning transmission electron microscopy,solid-state electrolyte,structure-property relationships},
  number = {9}
}

@article{gaoMicrostructuralEvolutionMechanical2019,
  title = {Microstructural {{Evolution}} and {{Mechanical Properties}} of {{Nickel}}-{{Base Superalloy Brazed Joints Using}} a {{MPCA Filler}}},
  author = {Gao, Minrui and Schneiderman, Benjamin and Gilbert, Sarah M. and Yu, Zhenzhen},
  year = {2019},
  month = nov,
  volume = {50},
  pages = {5117--5127},
  issn = {1073-5623, 1543-1940},
  doi = {10.1007/s11661-019-05386-8},
  file = {/Users/shyue/Zotero/storage/G7B2SZLV/Gao et al. - 2019 - Microstructural Evolution and Mechanical Propertie.pdf},
  journal = {Metallurgical and Materials Transactions A},
  language = {en},
  number = {11}
}

@article{gaoPartiallyOxidizedAtomic2016,
  title = {Partially Oxidized Atomic Cobalt Layers for Carbon Dioxide Electroreduction to Liquid Fuel},
  author = {Gao, Shan and Lin, Yue and Jiao, Xingchen and Sun, Yongfu and Luo, Qiquan and Zhang, Wenhua and Li, Dianqi and Yang, Jinlong and Xie, Yi},
  year = {2016},
  volume = {529},
  pages = {68--71},
  issn = {0028-0836},
  doi = {10.1038/nature16455},
  file = {/Users/shyue/Zotero/storage/2IHKYM2Y/2016 - Gao et al. - Nature.pdf},
  journal = {Nature},
  number = {7584}
}

@article{gaoSelforientingNanocubesAssembly2012,
  title = {Self-Orienting Nanocubes for the Assembly of Plasmonic Nanojunctions.},
  author = {Gao, Bo and Arya, Gaurav and Tao, Andrea R},
  year = {2012},
  month = jul,
  volume = {7},
  pages = {433--7},
  issn = {1748-3395},
  doi = {10.1038/nnano.2012.83},
  abstract = {Plasmonic hot spots are formed when metal surfaces with high curvature are separated by nanoscale gaps and an electromagnetic field is localized within the gaps. These hot spots are responsible for phenomena such as subwavelength focusing, surface-enhanced Raman spectroscopy and electromagnetic transparency, and depend on the geometry of the nanojunctions between the metal surfaces. Direct-write techniques such as electron-beam lithography can create complex nanostructures with impressive spatial control but struggle to fabricate gaps on the order of a few nanometres or manufacture arrays of nanojunctions in a scalable manner. Self-assembly methods, in contrast, can be carried out on a massively parallel scale using metal nanoparticle building blocks of specific shape. Here, we show that polymer-grafted metal nanocubes can be self-assembled into arrays of one-dimensional strings that have well-defined interparticle orientations and tunable electromagnetic properties. The nanocubes are assembled within a polymer thin film and we observe unique superstructures derived from edge-edge or face-face interactions between the nanocubes. The assembly process is strongly dependent on parameters such as polymer chain length, rigidity or grafting density, and can be predicted by free energy calculations.},
  file = {/Users/shyue/Zotero/storage/BY6XF96P/2012 - Gao, Arya, Tao - Nature nanotechnology.pdf},
  journal = {Nature nanotechnology},
  keywords = {Electromagnetic Fields,Metal Nanoparticles,Metal Nanoparticles: chemistry,Particle Size,Povidone,Povidone: chemistry,Raman,Raman: methods,Silver,Silver: chemistry,Spectrum Analysis,Surface Plasmon Resonance,Surface Properties},
  number = {7},
  pmid = {22683842}
}

@article{garbulskyEffectLatticeVibrationsOrdering1994,
  title = {Effect of {{Lattice}}-{{Vibrations}} on the {{Ordering Tendencies}} in {{Substitutional Binary}}-{{Alloys}}},
  author = {Garbulsky, G D and Ceder, Gerbrand},
  year = {1994},
  volume = {49},
  pages = {6327--6330},
  file = {/Users/shyue/Zotero/storage/UMZQKGDQ/1994 - Garbulsky, Ceder - Physical Review B.pdf},
  journal = {Physical Review B}
}

@article{garcia-fernandezSecondprinciplesMethodMaterials2016,
  title = {Second-Principles Method for Materials Simulations Including Electron and Lattice Degrees of Freedom},
  author = {{Garc{\'i}a-Fern{\'a}ndez}, Pablo and Wojde{\l}, Jacek C. and {\'I}{\~n}iguez, Jorge and Junquera, Javier},
  year = {2016},
  month = may,
  volume = {93},
  pages = {195137},
  doi = {10.1103/PhysRevB.93.195137},
  abstract = {We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive quantum-mechanical theory\textemdash e.g., density functional theory\textemdash and its accuracy can be systematically improved at a very modest computational cost. Our approach is based on dividing the electron density of the system into a reference part\textemdash typically corresponding to the system's neutral, geometry-dependent ground state\textemdash and a deformation part\textemdash defined as the difference between the actual and reference densities. We then take advantage of the fact that the bulk part of the system's energy depends on the reference density alone; this part can be efficiently and accurately described by a force field, thus avoiding explicit consideration of the electrons. Then, the effects associated to the difference density can be treated perturbatively with good precision by working in a suitably chosen Wannier function basis. Further, the electronic model can be restricted to the bands of interest. All these features combined yield a very flexible and computationally very efficient scheme. Here we present the basic formulation of this approach, as well as a practical strategy to compute model parameters for realistic materials. We illustrate the accuracy and scope of the proposed method with two case studies, namely, the relative stability of various spin arrangements in NiO (featuring complex magnetic interactions in a strongly-correlated oxide) and the formation of a two-dimensional electron gas at the interface between band insulators LaAlO3 and SrTiO3 (featuring subtle electron-lattice couplings and screening effects). We conclude by discussing ways to overcome the limitations of the present approach (most notably, the assumption of a fixed bonding topology), as well as its many envisioned possibilities and future extensions.},
  file = {/Users/shyue/Zotero/storage/94WV2LQK/García-Fernández et al. - 2016 - Second-principles method for materials simulations.pdf;/Users/shyue/Zotero/storage/5IFW3BZR/PhysRevB.93.html},
  journal = {Physical Review B},
  number = {19}
}

@article{garcia-fuenteLigandFieldTheorybased2015,
  title = {A Ligand Field Theory-Based Methodology for the Characterization of the {{Eu2}}+ [{{Xe}}]4f65d1 Excited States in Solid State Compounds},
  author = {{Garc{\'i}a-Fuente}, Amador and Cimpoesu, Fanica and Ramanantoanina, Harry and Herden, Benjamin and Daul, Claude and Suta, Markus and Wickleder, Claudia and Urland, Werner},
  year = {2015},
  volume = {622},
  pages = {120--123},
  issn = {00092614},
  doi = {10.1016/j.cplett.2015.01.031},
  journal = {Chemical Physics Letters}
}

@article{garcia-fuentePropertiesDesignPrediction2018,
  title = {Properties {{Design}}: {{Prediction}} and {{Experimental Validation}} of the {{Luminescence Properties}} of a {{New Eu II}} -{{Based Phosphor}}},
  author = {{Garc{\'i}a-Fuente}, Amador and Baur, Florian and Cimpoesu, Fanica and Vega, Andr{\'e}s and J{\"u}stel, Thomas and Urland, Werner},
  year = {2018},
  month = oct,
  pages = {1--7},
  issn = {09476539},
  doi = {10.1002/chem.201804479},
  abstract = {We present here our theoretical model that allows to predict, for the first time, the luminescence properties of a new phosphor (BaSnSi3O9:Eu2+) before the experiment is performed. The predicted emission wavelength, 488 nm with a 64 nm bandwidth, is confirmed by subsequent experimental work. The method consists in a multielectronic Hamiltonian parametrized from ab initio calculations. The luminescence properties of other similar compounds (BaHfSi3O9:Eu2+ and BaZrSi3O9:Eu2+), for which there is already experimental information, are also correctly reproduced.},
  file = {/Users/shyue/Zotero/storage/AEWUCHUP/García-Fuente et al. - 2018 - Properties Design Prediction and Experimental Val.pdf},
  journal = {Chemistry - A European Journal}
}

@article{garcia-lastraCommunicationStrongExcitonic2011,
  title = {Communication: Strong Excitonic and Vibronic Effects Determine the Optical Properties of {{Li2O2}}.},
  author = {{Garcia-Lastra}, J M and Bass, J D and Thygesen, K S},
  year = {2011},
  month = sep,
  volume = {135},
  pages = {121101},
  issn = {1089-7690},
  doi = {10.1063/1.3645544},
  abstract = {The band structure and optical absorption spectrum of lithium peroxide (Li(2)O(2)) is calculated from first-principles using the G(0)W(0) approximation and the Bethe-Salpeter equation, respectively. A strongly localized (Frenkel type) exciton corresponding to the {$\pi$}({${_\ast}$})\textrightarrow{$\sigma$}({${_\ast}$}) transition on the O(2)(-2) peroxide ion gives rise to a narrow absorption peak around 1.2 eV below the calculated bandgap of 4.8 eV. In the excited state, the internal O(2)(-2) bond is significantly weakened due to the population of the {$\sigma$}({${_\ast}$}) orbital. As a consequence, the bond is elongated by almost 0.5 \textbackslash AA leading to an extreme Stokes shift of 2.6 eV. The strong vibronic coupling entails significant broadening of the excitonic absorption peak in good agreement with diffuse reflectance data on Li(2)O(2) which shows a rather featureless spectrum with an absorption onset around 3.0 eV. These results should be important for understanding the origin of the high potential losses and low current densities, which are presently limiting the performance of Li-air batteries.},
  file = {/Users/shyue/Zotero/storage/8Y6XPN44/2011 - Garcia-Lastra, Bass, Thygesen - The Journal of chemical physics.pdf},
  journal = {The Journal of chemical physics},
  number = {12},
  pmid = {21974504}
}

@article{garcia-lastraDFTStudyPolaronic2013,
  title = {{{DFT}}+{{U Study}} of {{Polaronic Conduction}} in {{Li2O2}} and {{Li2CO3}}: {{Implications}} for {{Li}}-{{Air Batteries}}},
  author = {{Garc{\'i}a-Lastra}, Juan Mar{\'i}a and Myrdal, Jon Steinar Gardarsson and Christensen, Rune and Thygesen, Kristian Sommer and Vegge, Tejs and {Garcia-Lastra}, J. M.},
  year = {2013},
  month = mar,
  volume = {117},
  pages = {130215141826006},
  issn = {1932-7447},
  doi = {10.1021/jp3107809},
  abstract = {The main discharge products formed at the cathode of nonaqueous Li-air batteries are known to be Li2O2 and residual Li2CO3. Recent experiments indicate that the charge transport through these materials is the main limiting factor for the battery performance. It has been also shown that the performance of the battery decreases drastically when the amount of Li2CO3 at the cathode increases with respect to Li2O2. In this work, we study the formation and transport of hole and electron polarons in Li2O2 and Li2CO3 using density functional theory (DFT) within the PBE+U approximation. For both materials, we find that the formation of polarons (both hole and electron) is stabilized with respect to the delocalized states for all physically relevant values of U. We find a much higher mobility for hole polarons than for the electron polarons, and we show that the poor charge transport in Li2CO3 compared to Li2O2 can be understood through a polaronic model for the conduction. Furthermore, the hole polaronic model in Li2O2 provides a possible explanation for the experimentally observed preferential growth direction of the films. Our results also suggest that doping is unlikely to be a viable route for improving the transport properties of Li2O2 or Li2CO3.},
  journal = {The Journal of Physical Chemistry C},
  number = {11}
}

@article{garcia-morenoInfluenceStructureElectrochemical2001,
  title = {Influence of the {{Structure}} on the {{Electrochemical Performance}} of {{Lithium Transition Metal Phosphates}} as {{Cathodic Materials}} in {{Rechargeable Lithium Batteries}}: {{A New High}}-{{Pressure Form}} of {{LiMPO}} 4 ({{M}} = {{Fe}} and {{Ni}})},
  author = {{Garc{\'i}a-Moreno}, O. and {Alvarez-Vega}, M. and {Garc{\'i}a-Jaca}, J. and {Gallardo-Amores}, J. M. and Sanju{\'a}n, M. L. and Amador, U.},
  year = {2001},
  month = may,
  volume = {13},
  pages = {1570--1576},
  issn = {0897-4756},
  doi = {10.1021/cm000596p},
  abstract = {Materials built from MO6 octahedra linked to XO4 tetrahedra are good candidates for studying the different factors that determine the electrode potential. Among them, olivine-like LiMPO4 (M = transition metal) phosphates are especially interesting. When pressure is applied to LiMPO4 (M = Ni and Fe), a phase transition is induced. However, instead of the well-known olivine {$\Leftrightarrow$} spinel transformation, a transition to a new phase is observed ({$\beta$}`). The arrangements of the metal ions (including phosphorus) in the two structures are very similar; thus, the main difference between them is due to the oxygen arrangement in a similar matrix. Raman spectroscopy has confirmed the structural model proposed for the high-pressure phase, in particular the modification in the lithium coordination from 6- to 4-fold upon synthesis under pressure. Among the olivines LiMPO4 (M = Mn, Ni, and Fe), the iron-containing one is only active up to 5.1 V. On the other hand, none of the high-pressure materials is electrochemically active; this can be explained by the change in the electrostatic field at the transition metal position.},
  journal = {Chemistry of Materials},
  number = {5}
}

@article{garciaRoomTemperatureMolten2004,
  title = {Room Temperature Molten Salts as Lithium Battery Electrolyte},
  author = {Garcia, B and Lavall{\'e}e, S and Perron, G and Michot, C and Armand, M},
  year = {2004},
  volume = {49},
  pages = {4583--4588},
  doi = {10.1016/j.electacta.2004.04.041},
  file = {/Users/shyue/Zotero/storage/A4S63T58/2004 - Garcia et al. - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta},
  keywords = {-imide,bis-,electrolyte,ethyl-methyl-imidazolium,ionic liquids,lithium battery,tri uoromethanesulfonyl}
}

@article{gaubicherRhombohedralFormLi3V22000,
  title = {Rhombohedral {{Form}} of {{Li3V2}}({{PO4}})3 as a {{Cathode}} in {{Li}}-{{Ion Batteries}}},
  author = {Gaubicher, J. and Wurm, C. and Goward, G. and Masquelier, C. and Nazar, L.},
  year = {2000},
  month = nov,
  volume = {12},
  pages = {3240--3242},
  issn = {0897-4756},
  doi = {10.1021/cm000345g},
  file = {/Users/shyue/Zotero/storage/EPIRKYFC/2000 - Gaubicher et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {11}
}

@article{gaultoisDatadrivenReviewThermoelectric2013,
  title = {A Data-Driven Review of Thermoelectric Materials: {{Performance}} and Resource Considerations},
  author = {Gaultois, Michael W and Sparks, Taylor D and Borg, Christopher K H and Seshadri, Ram and Bonificio, William D and Clarke, David R},
  year = {2013},
  month = may,
  pages = {130506142011005},
  issn = {0897-4756},
  doi = {10.1021/cm400893e},
  abstract = {In this review, we describe the creation of a large database of thermoelectric materials prepared by abstracting information from over 100 publications. The database has over 18 000 data points from multiple classes of compounds, whose relevant properties have been measured at several temperatures. Appropriate visualization of the data immediately allows certain insights to be gained with regard to the property space of plausible thermoelectric materials. Of particular note is that any candidate material needs to display an electrical resistivity value that is close to 1 m\$\O mega\$ cm at 300 K, that is, samples should be significantly more conductive than the Mott minimum metallic conductivity. The Herfindahl-Hirschman index, a commonly accepted measure of market concentration, has been calculated from geological data (known elemental reserves) and geopolitical data (elemental production) for much of the periodic table. The visualization strategy employed here allows rapid sorting of thermoelectric compositions with respect to important issues of elemental scarcity and supply risk.},
  file = {/Users/shyue/Zotero/storage/UKJP5YX4/2013 - Gaultois et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {datamining,elemental abundance,herfindahl,hirschman index,thermoelectrics}
}

@article{gauthierMeltCastingLiFePO2010,
  title = {Melt {{Casting LiFePO}}[Sub 4]},
  author = {Gauthier, M. and Michot, C. and Ravet, N. and Duchesneau, M. and Dufour, J. and Liang, G. and Wontcheu, J. and Gauthier, L. and MacNeil, D. D.},
  year = {2010},
  volume = {157},
  pages = {A453},
  issn = {00134651},
  doi = {10.1149/1.3284505},
  file = {/Users/shyue/Zotero/storage/CCFBEI3R/2010 - Gauthier et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {4}
}

@article{gautierTwostepDesignSingledoped2017,
  title = {Two-Step Design of a Single-Doped White Phosphor with High Color Rendering},
  author = {Gautier, Romain and Li, Xueyan and Xia, Zhiguo and Massuyeau, Florian},
  year = {2017},
  volume = {139},
  pages = {1436--1439},
  issn = {15205126},
  doi = {10.1021/jacs.6b12597},
  file = {/Users/shyue/Zotero/storage/VP6RWS62/2017 - Gautier et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {4}
}

@article{geElectrochemicalIntercalationSodium1988,
  title = {Electrochemical Intercalation of Sodium in Graphite},
  author = {GE, Pascal and FOULETIER, Mireille},
  year = {1988},
  month = sep,
  volume = {28-30},
  pages = {1172--1175},
  issn = {01672738},
  doi = {10.1016/0167-2738(88)90351-7},
  abstract = {The electrochemical behaviour of graphite has been studied using the electrochemical chain graphite/tpolyethylene oxide, NaCF.{$\sim$}SO3)/Na. The PEO-based electrolyte avoids solvent co-intercalation in the electrode material and to a certain extent, reactivity problems due to residual impurities in organic electrolytes. The amount of intercalated sodium is oftl{$\sim$}e same order of magnitude as in materials prepared from reaction with sodium vapor (NaC64) but smaller than in the compounds synthesized in organic media thus stressing the influence of solvenl co-intercalation.},
  file = {/Users/shyue/Zotero/storage/6NA8YU7Q/1988 - GE, FOULETIER - Solid State Ionics.pdf},
  journal = {Solid State Ionics}
}

@article{gehringCooperativeJahnTellerEffects1975,
  title = {Co-Operative {{Jahn}}-{{Teller}} Effects},
  author = {Gehring, G A and Gehring, K A},
  year = {1975},
  month = jan,
  volume = {38},
  pages = {1--89},
  issn = {0034-4885},
  doi = {10.1088/0034-4885/38/1/001},
  abstract = {The co-operative Jahn-Teller effect is a phase transition which is driven by the interaction between localized orbital electronic states and the crystal lattice. It involves the simultaneous splitting of the electronic states and a symmetry-lowering distortion of the lattice. Recent advances in the understanding of this effect have been spectacular both because of the discovery of a family of transparent rare earth compounds in which it is easy to measure the changes of energy of the electronic states and because of the increasing use which has been made of ultrasonic techniques for investigating lattice distortions. It will be shown that in most materials the coupling is predominantly to a strain (which changes the shape of the crystal) and the ultrasonic method provides a direct observation of the softening of the appropriate elastic constant near the transition temperature. This strain mode coupling provides an effective interaction between the Jahn-Teller active ions which has a very long range. As a result molecular field theory can be used to provide a quantitative description of very many of the properties of these systems. The article discusses in detail the possible origins, symmetries and properties of the electron-lattice interactions and how they lead to possible hamiltonians for the coupled system. The relation of these interactions with quadrupolar interactions and with magnetostriction is included. The methods of solution of the hamiltonians which are discussed lead to an understanding of the electronic states, the phonon spectrum and the mixed normal modes. A very wide variety of experimental techniques has been brought to bear on this problem. These are reviewed in detail and the results are compared with theoretical expressions whenever possible. The application of external stress and magnetic field turns out to be of particular significance in the case of the rare earth compounds, because here they can produce effects which are larger than the low-temperature spontaneous effects.},
  file = {/Users/shyue/Zotero/storage/QAZNPTE9/1975 - Gehring, Gehring - Reports on Progress in Physics.pdf},
  journal = {Reports on Progress in Physics},
  number = {1}
}

@article{geisingerMolecularOrbitalStudy1985,
  title = {A Molecular Orbital Study of Bond Length and Angle Variations in Framework Structures},
  author = {Geisinger, K. L. and Gibbs, G. V. and Navrotsky, A.},
  year = {1985},
  month = jan,
  volume = {11},
  pages = {266--283},
  issn = {0342-1791},
  doi = {10.1007/BF00307405},
  abstract = {Molecular orbital calculations on a variety of silicate and aluminosilicate molecules have been used to explore the bonding forces that govern tetrahedral bond length variations, r(TO), in framework silicates and ahiminosilicates. Not only do the calculations provide insight into the variety of structural types and the substitution limits of one tetrahedral atom for another, but they also provide an understanding of the interrelationships among r(TO) and linkage factors, bond strength sum, coordination number, and angles within and between tetrahedra. A study of these interrelationships for a theoretical data set shows that r(SiO) and r(A10) are linearly correlated with (1) po, the bond strength sum to a bridging oxygen, (2)fs(O), the fractional s-character of a bridging oxygen, and (3)fs(T), the fractional s-character of the T atom. In a multiple linear regression analysis of the data, 92\% of the variation of r(SiO) and 99\% of the variation of r(A10) can be explained in terms of a linear dependence on Po, fs(O), and fs(T). Analogous regression analyses completed for observed r(A1, SiO) bond length data from a number of silica polymorphs and ordered aluminosilicates account for more than 75\% of the bond length variation. The lower percentage of bond length variation explained is ascribed in part to the random and systematic errors in the experimental data which have a negligible effect on the theoretical data. The modeling of more than 75\% of the variation of r(A1, SiO) in the framework silicates using the same model used for silicate and aluminosilicate molecules strengthens the viewpoint that the bonding forces that govern the shapes of such molecules are quite similar to the forces that govern the shapes of chemically similar groups in solids. The different regression coefficients calculated for fs(T) indicate that SiO and A10 bond length variations in framework structures should not be treated as a single population in estimating the average A1, Si content of a tetrahedral site.},
  file = {/Users/shyue/Zotero/storage/JHWURF93/1985 - Geisinger, Gibbs, Navrotsky - Physics and Chemistry of Minerals.pdf},
  journal = {Physics and Chemistry of Minerals},
  number = {6}
}

@article{gelinAnomalousPhononScattering2016,
  title = {Anomalous Phonon Scattering and Elastic Correlations in Amorphous Solids},
  author = {Gelin, Simon and Tanaka, Hajime and Lema{\^i}tre, Ana{\"e}l},
  year = {2016},
  volume = {1},
  pages = {4--6},
  issn = {1476-1122},
  doi = {10.1038/nmat4736},
  abstract = {A major issue in materials science is why glasses present low-temperature thermal and vibrational properties that sharply differ from those of crystals. In particular, long-wavelength phonons are considerably more damped in glasses, yet it remains unclear how structural disorder at atomic scales affects such a macroscopic phenomenon. A plausible explanation is that phonons are scattered by local elastic heterogeneities that are essentially uncorrelated in space, a scenario known as Rayleigh scattering, which predicts that the damping of acoustic phonons scales with wavenumber k as kd+1 (in dimension d). Here we demonstrate that phonon damping scales instead as -kd+1 ln k, with this logarithmic enhancement originating from long- range spatial correlations of elastic disorder caused by similar stress correlations. Our work suggests that the presence of long-range spatial correlations of local stress and elasticity may well be the crucial feature that distinguishes amorphous solids from crystals.},
  journal = {Nature Materials},
  number = {August}
}

@article{gengGrainBoundaryInduced2013,
  title = {Grain {{Boundary Induced Conductivity}} in {{Li}} 2 {{O}} 2},
  author = {Geng, W T and He, B L and Ohno, T},
  year = {2013},
  month = nov,
  pages = {131122161534000},
  issn = {1932-7447},
  doi = {10.1021/jp405315k},
  file = {/Users/shyue/Zotero/storage/TV5N69IP/2013 - Geng, He, Ohno - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C}
}

@article{georgePhosphorsSolidStateWhite2013,
  title = {Phosphors for {{Solid}}-{{State White Lighting}}},
  author = {George, Nathan C. and a. Denault, Kristin and Seshadri, Ram},
  year = {2013},
  month = jul,
  volume = {43},
  pages = {481--501},
  issn = {1531-7331},
  doi = {10.1146/annurev-matsci-073012-125702},
  file = {/Users/shyue/Zotero/storage/ZLFRMJE5/2013 - George, Denault, Seshadri - Annual Review of Materials Research.pdf},
  journal = {Annual Review of Materials Research},
  keywords = {ce 3,eu 2,luminescent materials,phosphors,solid-state lighting},
  number = {1}
}

@article{georgievReactionrateApproachDipolar1985,
  title = {Reaction-Rate Approach to the Dipolar Relaxation in Alkali Halides},
  shorttitle = {Phys. {{Rev}}. {{B}}},
  author = {Georgiev, M. and Gochev, A.},
  year = {1985},
  month = apr,
  volume = {31},
  pages = {5456--5461},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.31.5456},
  abstract = {An alternative reaction-rate approach is suggested for dealing with the relaxation times of dipolar defects in alkali halides. It rests on an occurrence-probability definition of the transition rate, accounting for both classical and quantal effects. A simple model Hamiltonian is postulated to describe the reorientational motion of a dipole within the framework of the adiabatic approximation. Two infamous examples are considered from this point of view. In one of these, the OH- dipole is assumed to couple only electronically to the neighboring cations, while all its remaining reorientational characteristics are, to a first approximation, independent of the host lattice. Assuming further that a single local oscillator drives the reorientational motion, this model agrees well with the experimental temperature dependence of the OH- relaxation time in four host halides up to 10 K, as measured by Kapphan and L\"uty. The other example is the off-center Ag+ ion in RbBr and RbCl where a formal application of the reaction-rate method has been found to fit closely, over the entire range, the experimental temperature dependence of the relaxation time for 90\textdegree{} reorientation, measured by the same authors.},
  file = {/Users/shyue/Zotero/storage/UL5QBCRR/1985 - Georgiev, Gochev - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {8}
}

@book{georgiLithiumairUltimateBattery,
  title = {Lithium-Air ... the 'ultimate' Battery?},
  author = {Georgi, Donald},
  file = {/Users/shyue/Zotero/storage/TJ95NKKH/Unknown - Georgi - Lithium-air ... the 'ultimate' battery.pdf}
}

@article{ghalounConducteursIoniquesNaxYxZr1xS21980,
  title = {Les Conducteurs Ioniques {{NaxYxZr1}}-{{xS2}}},
  author = {Ghaloun, O.Abou and Chevalier, P and Trichet, L and Rouxel, J},
  year = {1980},
  volume = {32},
  pages = {21--27},
  file = {/Users/shyue/Zotero/storage/4U6XD273/1980 - Ghaloun et al. - Journal of Solid State Chemistry.pdf;/Users/shyue/Zotero/storage/FNYPYKW4/1980 - Ghaloun et al. - Journal of Solid State Chemistry(2).pdf},
  journal = {Journal of Solid State Chemistry},
  number = {1}
}

@article{giannozziQUANTUMESPRESSOModular2009,
  title = {{{QUANTUM ESPRESSO}}: A Modular and Open-Source Software Project for Quantum Simulations of Materials.},
  author = {Giannozzi, Paolo and Baroni, Stefano and Bonini, Nicola and Calandra, Matteo and Car, Roberto and Cavazzoni, Carlo and Ceresoli, Davide and Chiarotti, Guido L and Cococcioni, Matteo and Dabo, Ismaila and Dal Corso, Andrea and {de Gironcoli}, Stefano and Fabris, Stefano and Fratesi, Guido and Gebauer, Ralph and Gerstmann, Uwe and Gougoussis, Christos and Kokalj, Anton and Lazzeri, Michele and {Martin-Samos}, Layla and Marzari, Nicola and Mauri, Francesco and Mazzarello, Riccardo and Paolini, Stefano and Pasquarello, Alfredo and Paulatto, Lorenzo and Sbraccia, Carlo and Scandolo, Sandro and Sclauzero, Gabriele and Seitsonen, Ari P and Smogunov, Alexander and Umari, Paolo and Wentzcovitch, Renata M},
  year = {2009},
  month = sep,
  volume = {21},
  pages = {395502},
  issn = {1361-648X},
  doi = {10.1088/0953-8984/21/39/395502},
  abstract = {QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.},
  file = {/Users/shyue/Zotero/storage/8FGA664A/2009 - Giannozzi et al. - Journal of physics. Condensed matter an Institute of Physics journal.pdf},
  journal = {Journal of physics. Condensed matter : an Institute of Physics journal},
  number = {39},
  pmid = {21832390}
}

@article{gildHighEntropyMetalDiborides2016,
  title = {High-{{Entropy Metal Diborides}}: {{A New Class}} of {{High}}-{{Entropy Materials}} and a {{New Type}} of {{Ultrahigh Temperature Ceramics}}},
  shorttitle = {High-{{Entropy Metal Diborides}}},
  author = {Gild, Joshua and Zhang, Yuanyao and Harrington, Tyler and Jiang, Sicong and Hu, Tao and Quinn, Matthew C. and Mellor, William M. and Zhou, Naixie and Vecchio, Kenneth and Luo, Jian},
  year = {2016},
  month = dec,
  volume = {6},
  pages = {37946},
  issn = {2045-2322},
  doi = {10.1038/srep37946},
  file = {/Users/shyue/Zotero/storage/28RF8U7G/Gild et al. - 2016 - High-Entropy Metal Diborides A New Class of High-.pdf},
  journal = {Scientific Reports},
  language = {en},
  number = {1}
}

@article{gildHighentropySilicideMo02019,
  title = {A High-Entropy Silicide: ({{Mo0}}.{{2Nb0}}.{{2Ta0}}.{{2Ti0}}.{{2W0}}.2){{Si2}}},
  shorttitle = {A High-Entropy Silicide},
  author = {Gild, Joshua and Braun, Jeffrey and Kaufmann, Kevin and Marin, Eduardo and Harrington, Tyler and Hopkins, Patrick and Vecchio, Kenneth and Luo, Jian},
  year = {2019},
  month = sep,
  volume = {5},
  pages = {337--343},
  issn = {23528478},
  doi = {10.1016/j.jmat.2019.03.002},
  abstract = {A high-entropy metal disilicide, (Mo0.2Nb0.2Ta0.2Ti0.2W0.2)Si2, has been successfully synthesized. X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDX), and electron backscatter diffraction (EBSD) collectively show the formation of a single high-entropy silicide phase. This high-entropy (Mo0.2Nb0.2Ta0.2Ti0.2W0.2)Si2 possesses a hexagonal C40 crystal structure with ABC stacking sequence and a space group of P6222. This discovery expands the known families of high-entropy materials from metals, oxides, borides, carbides, and nitrides to a silicide, for the first time to our knowledge, as well as demonstrating that a new, non-cubic, crystal structure (with lower symmetry) can be made into highentropy phase. This (Mo0.2Nb0.2Ta0.2Ti0.2W0.2)Si2 exhibits high nanohardness of 16.7 {$\pm$} 1.9 GPa and Vickers hardness of 11.6 {$\pm$} 0.5 GPa. Moreover, it has a low thermal conductivity of 6.9 {$\pm$} 1.1 W m\`A1 K\`A1, which is approximately one order of magnitude lower than that of the widely-used tetragonal MoSi2 and \textasciitilde 1/3 of those reported values for the hexagonal NbSi2 and TaSi2 with the same crystal structure.},
  file = {/Users/shyue/Zotero/storage/LR7SDW5R/Gild et al. - 2019 - A high-entropy silicide (Mo0.2Nb0.2Ta0.2Ti0.2W0.2.pdf},
  journal = {Journal of Materiomics},
  language = {en},
  number = {3}
}

@article{gilmerNeuralMessagePassing2017,
  title = {Neural {{Message Passing}} for {{Quantum Chemistry}}},
  author = {Gilmer, Justin and Schoenholz, Samuel S. and Riley, Patrick F. and Vinyals, Oriol and Dahl, George E.},
  year = {2017},
  abstract = {Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural network models invariant to molecular symmetries have already been described in the literature. These models learn a message passing algorithm and aggregation procedure to compute a function of their entire input graph. At this point, the next step is to find a particularly effective variant of this general approach and apply it to chemical prediction benchmarks until we either solve them or reach the limits of the approach. In this paper, we reformulate existing models into a single common framework we call Message Passing Neural Networks (MPNNs) and explore additional novel variations within this framework. Using MPNNs we demonstrate state of the art results on an important molecular property prediction benchmark; these results are strong enough that we believe future work should focus on datasets with larger molecules or more accurate ground truth labels.},
  file = {/Users/shyue/Zotero/storage/RW58TFU2/2017 - Gilmer et al. - ArXiv e-prints.pdf},
  journal = {ArXiv e-prints},
  pmid = {1000442793}
}

@article{giordaniSubSubDecomposition2010,
  title = {H[Sub 2]{{O}}[Sub 2] {{Decomposition Reaction}} as {{Selecting Tool}} for {{Catalysts}} in {{Li}}\textendash{{O}}[Sub 2] {{Cells}}},
  author = {Giordani, V. and a. Freunberger, S. and Bruce, P. G. and Tarascon, J.-M. and Larcher, D.},
  year = {2010},
  volume = {13},
  pages = {A180},
  issn = {10990062},
  doi = {10.1149/1.3494045},
  file = {/Users/shyue/Zotero/storage/WHWKH7QY/2010 - Giordani et al. - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {12}
}

@article{giorgettiReviewStructuralStudies2013,
  title = {A {{Review}} on the {{Structural Studies}} of {{Batteries}} and {{Host Materials}} by {{X}}-{{Ray Absorption Spectroscopy}}},
  author = {Giorgetti, Marco},
  year = {2013},
  volume = {2013},
  pages = {1--22},
  issn = {2090-6099},
  doi = {10.1155/2013/938625},
  abstract = {This review highlights the use of the X-ray absorption spectroscopy (XAS) as a local structural tool for selected atoms in several host materials. The main characteristics of XAS to be element-sensitive and its applicability to all states of matter, including crystalline solids and amorphous and liquid states, permit an in-depth study of the structural properties of a large variety of materials. This includes intercalation materials where a host structure can accommodate guest species. Host guest equilibria are at the basis of a large variety of technological applications; in particular they have been used for energy storage, ion-exchange membranes, electrochromism, and analytical sensing. A selection of XAS experiments conducted in the field of batteries, mainly on cathodes, and applications in the field of metal hexacyanoferrates and double layered hydroxides are outlined.},
  journal = {ISRN Materials Science}
}

@article{girishkumarLithiumAirBattery2010,
  title = {{{Lithium}}-{{Air Battery}}: {{Promise}} and {{Challenges}}},
  author = {Girishkumar, G. and McCloskey, B. and Luntz, a. C. and Swanson, S. and Wilcke, W.},
  year = {2010},
  month = jul,
  volume = {1},
  pages = {2193--2203},
  issn = {1948-7185},
  doi = {10.1021/jz1005384},
  file = {/Users/shyue/Zotero/storage/6WXGCTTW/2010 - Girishkumar et al. - Journal of Physical Chemistry Letters(2).pdf;/Users/shyue/Zotero/storage/G9HD8SYI/2010 - Girishkumar et al. - Journal of Physical Chemistry Letters.pdf},
  journal = {Journal of Physical Chemistry Letters},
  number = {14}
}

@book{GitHub,
  title = {{{GitHub}}}
}

@article{gochevaMechanochemicalSynthesisNaMF32009,
  title = {Mechanochemical Synthesis of {{NaMF3}} ({{M}}={{Fe}}, {{Mn}}, {{Ni}}) and Their Electrochemical Properties as Positive Electrode Materials for Sodium Batteries},
  author = {Gocheva, I and Nishijima, M and Doi, T and Okada, S and Yamaki, J and Nishida, T},
  year = {2009},
  month = feb,
  volume = {187},
  pages = {247--252},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2008.10.110},
  abstract = {Mechanical treatment was used as a nonconventional solid-state process for large-scale preparation of fluoride materials as an alternative to the hazardous high-pressure fluorination route. Sodium fluoroperovskites of Fe, Mn, and Ni were achieved by mechanical grinding of NaF and binary metal fluorides for different periods of time under Ar. The obtained monophases were characterized by XRD measurements, AAS, ICP-OES, and IC. The electrochemical performance of the achieved materials was tested in a Na halfcell under different operating conditions. It was revealed that mechanochemically inserted sodium is electrochemically active for the NaFeF3 positive electrode composition. In this pilot study, NaFeF3 showed an initial discharge capacity of 130mAh g-1 at 0.2mAcm-2.},
  file = {/Users/shyue/Zotero/storage/U7YVAKD4/2009 - Gocheva et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {mechanochemical sodiation,transition metal fluorides},
  number = {1}
}

@article{godshallRelationshipsElectrochemicalThermodynamic1984,
  title = {Relationships among {{Electrochemical}}, {{Thermodynamic}}, and {{Oxygen Potential Quantities}} in {{Lithium}}-{{Transition Metal}}-{{Oxygen Molten Salt Cells}}},
  author = {a. Godshall, N.},
  year = {1984},
  volume = {131},
  pages = {543},
  issn = {00134651},
  doi = {10.1149/1.2115624},
  file = {/Users/shyue/Zotero/storage/B7DN74EW/1984 - Godshall - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  keywords = {a -,b e t w,b y the difference,e e n the,equilibria,f o r m,free e n e,g,i n a cell,is limited,lithium,of reactants and products,oxides,phases,r g y of,ternary,that is,the available energy stored,therefore a high,tion},
  number = {3}
}

@article{goersHighRateCapability2005,
  title = {High {{Rate Capability}} of {{Graphite Negative Electrodes}} for {{Lithium}}-{{Ion Batteries}}},
  author = {Goers, Dietrich and Nov{\'a}k, Petr and Buqa, Hilmi and Spahr, Michael E. and Holzapfel, Michael},
  year = {2005},
  volume = {152},
  pages = {A474},
  issn = {00134651},
  doi = {10.1149/1.1851055},
  abstract = {The rate capability of various lithium-ion half-cells was investigated. Our study focuses on the performance of the carbon negative electrode, which is composed of TIMREX SFG synthetic graphite material of varying particle size distribution. All cells showed high discharge and comparatively low charge rate capability. Up to the 20 C rate, discharge capacity retention of more than 96\% was found for SFG6. The rate capability of the half-cells is a function of both the particle size distribution of the graphite material and the preparation method of the electrode. A transport limitation model is proposed to explain the restrictions of the high current performance of graphite electrodes. The key parameters found to influence the performance of a graphite negative electrode were the loading, the thickness, and the porosity of the electrode. (C) 2005 The Electrochemical Society. All rights reserved.},
  file = {/Users/shyue/Zotero/storage/IY4HPSIR/2005 - Goers et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {2}
}

@article{gohDeepLearningComputational2017,
  title = {Deep Learning for Computational Chemistry},
  author = {Goh, Garrett B. and Hodas, Nathan O. and Vishnu, Abhinav},
  year = {2017},
  month = mar,
  pages = {6},
  issn = {01928651},
  doi = {10.1002/jcc.24764},
  abstract = {The rise and fall of artificial neural networks is well documented in the scientific literature of both computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning, a machine learning algorithm based on multilayer neural networks. Within the last few years, we have seen the transformative impact of deep learning in many domains, particularly in speech recognition and computer vision, to the extent that the majority of expert practitioners in those field are now regularly eschewing prior established models in favor of deep learning models. In this review, we provide an introductory overview into the theory of deep neural networks and their unique properties that distinguish them from traditional machine learning algorithms used in cheminformatics. By providing an overview of the variety of emerging applications of deep neural networks, we highlight its ubiquity and broad applicability to a wide range of challenges in the field, including QSAR, virtual screening, protein structure prediction, quantum chemistry, materials design and property prediction. In reviewing the performance of deep neural networks, we observed a consistent outperformance against non-neural networks state-of-the-art models across disparate research topics, and deep neural network based models often exceeded the "glass ceiling" expectations of their respective tasks. Coupled with the maturity of GPU-accelerated computing for training deep neural networks and the exponential growth of chemical data on which to train these networks on, we anticipate that deep learning algorithms will be a valuable tool for computational chemistry.},
  file = {/Users/shyue/Zotero/storage/F2V8B72X/2017 - Goh, Hodas, Vishnu - Journal of Computational Chemistry.pdf},
  journal = {Journal of Computational Chemistry},
  pmid = {28272810}
}

@article{goldschmidtGesetzeKrystallochemie1926,
  title = {Die {{Gesetze}} Der {{Krystallochemie}}},
  author = {Goldschmidt, V M},
  year = {1926},
  month = may,
  volume = {14},
  pages = {477--485},
  issn = {1432-1904},
  doi = {10.1007/BF01507527},
  journal = {Naturwissenschaften},
  number = {21}
}

@article{goldsteinSplitBregmanMethod2009,
  title = {The {{Split Bregman Method}} for {{L1}}-{{Regularized Problems}}},
  author = {Goldstein, Tom and Osher, Stanley},
  year = {2009},
  month = jan,
  volume = {2},
  pages = {323--343},
  issn = {1936-4954},
  doi = {10.1137/080725891},
  file = {/Users/shyue/Zotero/storage/DZHEG7V3/2009 - Goldstein, Osher - SIAM Journal on Imaging Sciences.pdf},
  journal = {SIAM Journal on Imaging Sciences},
  keywords = {compressed sensing,constrained optimization,l1 regularization,total variation},
  number = {2}
}

@article{gollHighThroughputMethodsSearching2014,
  title = {High-{{Throughput Methods}} for {{Searching New Permanent Magnet Materials}}},
  author = {Goll, Dagmar and Loeffler, Ralf and Herbst, Johannes and Karimi, Roman and Pflanz, Ulrich and Stein, Roland and Schneider, Gerhard},
  year = {2014},
  month = nov,
  volume = {50},
  pages = {1--7},
  issn = {0018-9464},
  doi = {10.1109/TMAG.2014.2331458},
  abstract = {Highest performance Fe-Nd-B-based permanent magnets offer only low cost-effectiveness and shortened lifetime, both induced by their rare-earth (RE) content. Thus, the necessity for novel hard magnetic phases with better available RE metals, reduced RE content or fully free of RE is immense. As the number of so far unexplored alloy systems is large, the chances that such magnet materials still exist are good. The successful search for novel hard magnetic phases demands an efficient approach of restricting and prioritizing the search field as well as deployment of efficient synthesis and analysis methods. The high-throughput approaches are based on heterogeneous nonequilibrium states and the estimation of the intrinsic material parameters from the domain structure. The efficiency of the methods is demonstrated for the well-known systems Co-Sm and Fe-Nd-B. The methods are then applied to discover novel hard magnetic compounds with RE elements of better availability (Fe-Nd-(Ce,La,Y)-B) or smaller amount (Fe-Ce-(Ti,Zr)).},
  file = {/Users/shyue/Zotero/storage/K756D7CT/2014 - Goll et al. - IEEE Transactions on Magnetics.pdf},
  journal = {IEEE Transactions on Magnetics},
  keywords = {High-throughput approach,permanent magnet,rare-earth magnets},
  number = {11}
}

@article{gollHighthroughputSearchNew2014,
  title = {High-Throughput Search for New Permanent Magnet Materials.},
  author = {Goll, D and Loeffler, R and Herbst, J and Karimi, R and Schneider, G},
  year = {2014},
  month = jan,
  volume = {26},
  pages = {064208},
  issn = {1361-648X},
  doi = {10.1088/0953-8984/26/6/064208},
  abstract = {The currently highest-performance Fe-Nd-B magnets show limited cost-effectiveness and lifetime due to their rare-earth (RE) content. The demand for novel hard magnetic phases with more widely available RE metals, reduced RE content or, even better, completely free of RE metals is therefore tremendous. The chances are that such materials still exist given the large number of as yet unexplored alloy systems. To discover such phases, an elaborate concept is necessary which can restrict and prioritize the search field while making use of efficient synthesis and analysis methods. It is shown that an efficient synthesis of new phases using heterogeneous non-equilibrium diffusion couples and reaction sintering is possible. Quantitative microstructure analysis of the domain pattern of the hard magnetic phases can be used to estimate the intrinsic magnetic parameters (saturation polarization from the domain contrast, anisotropy constant from the domain width, Curie temperature from the temperature dependence of the domain contrast). The probability of detecting TM-rich phases for a given system is high, therefore the approach enables one to scan through even higher component systems with one single sample. The visualization of newly occurring hard magnetic phases via their typical domain structure and the correlation existing between domain structure and intrinsic magnetic properties allows an evaluation of the industrial relevance of these novel phases.},
  file = {/Users/shyue/Zotero/storage/XMFTYHXN/2014 - Goll et al. - Journal of physics. Condensed matter an Institute of Physics journal.pdf},
  journal = {Journal of physics. Condensed matter : an Institute of Physics journal},
  number = {6},
  pmid = {24469111}
}

@article{gomerDiffusionAdsorbatesMetal1990,
  title = {Diffusion of Adsorbates on Metal Surfaces},
  author = {Gomer, R.},
  year = {1990},
  volume = {53},
  pages = {917--1002},
  issn = {00344885},
  doi = {10.1088/0034-4885/53/7/002},
  abstract = {The theory of diffusion and the principal methods of determining surface diffusion coefficients are presented and their strengths and weaknesses discussed. A summary of major experimental results for diffusion of metallic and non-metallic adsorbates on metal surfaces is given and areas of agreement and disagreement between various measurements are discussed. A brief overview of principal conclusions, problem areas and future directions concludes the review.},
  file = {/Users/shyue/Zotero/storage/73AZFXZB/1990 - Gomer - Reports on Progress in Physics.pdf;/Users/shyue/Zotero/storage/I3AWJYWM/1990 - Gomer - Rep. Prog. Phys.pdf},
  journal = {Reports on Progress in Physics},
  number = {7}
}

@article{gomez-bombarelliDesignEfficientMolecular2016,
  title = {Design of Efficient Molecular Organic Light-Emitting Diodes by a High-Throughput Virtual Screening and Experimental Approach},
  author = {{G{\'o}mez-Bombarelli}, Rafael and {Aguilera-Iparraguirre}, Jorge and Hirzel, Timothy D and Duvenaud, David and Maclaurin, Dougal and {Blood-Forsythe}, Martin A and Chae, Hyun Sik and Einzinger, Markus and Ha, Dong-Gwang and Wu, Tony and Markopoulos, Georgios and Jeon, Soonok and Kang, Hosuk and Miyazaki, Hiroshi and Numata, Masaki and Kim, Sunghan and Huang, Wenliang and Hong, Seong Ik and Baldo, Marc and Adams, Ryan P and {Aspuru-Guzik}, Al{\'a}n},
  year = {2016},
  volume = {15},
  issn = {1476-1122},
  doi = {10.1038/nmat4717},
  abstract = {Virtual screening is becoming a ground-breaking tool for molecular discovery due to the exponential growth of available computer time and constant improvement of simulation and machine learning techniques. We report an integrated organic functional material design process that incorporates theoretical insight, quantum chemistry, cheminformatics, machine learning, industrial expertise, organic synthesis, molecular characterization, device fabrication and optoelectronic testing. After exploring a search space of 1.6 million molecules and screening over 400,000 of them using time-dependent density functional theory, we identified thousands of promising novel organic light-emitting diode molecules across the visible spectrum. Our team collaboratively selected the best candidates from this set. The experimentally determined external quantum eeciencies for these synthesized candidates were as large as 22\%. T he availability of unprecedented computational resources and novel algorithms is opening pathways to solve problems that were previously intractable due to their large scale. For this reason, computational tools can become a disruptive instrument for molecular discovery. Chemical space is infinite for practical purposes 1 , but many important and desirable properties of materials are predictable from simulation. However, computers alone cannot meet this challenge, no matter how powerful. It is only with experimental guidance and collaboration that a computer-driven approach becomes a natural fit for this task. High-throughput virtual screening (HTVS) combines quantum chemical calculations and cheminformatics methods to search molecular space for leads 2\textendash 4 . Advised by computational predictions, experimental efforts are focused on only the most promising molecular candidates. Recent applications of this approach include screening for both inorganic 5,6 and organic materials in application areas such as electrolytes for flow batteries 7,8 and photovoltaics 9\textendash 11 . However, it is not often that HTVS predictions are confirmed experimentally, due to factors such as access to experimental partners, synthetic difficulty, poor predictive power, and instability of candidate molecules. The emissive layers of organic light-emitting diode (OLED) devices are made from electroluminescent molecules. Because of their high efficiency and superior colour properties, OLEDs have wide application in small displays and the OLED technology has the potential to become an attractive solution for larger displays such as televisions, flexible displays, or lighting applications. Traditional fluorescent emitters rely on the quantum-mechanically allowed singlet\textendash singlet transition, and therefore can harvest only one quarter of the electron\textendash hole recombination pairs formed in the device. Current phosphorescent OLED technology leverages spin\textendash orbit coupling due to heavy atoms 12 , most often iridium. This makes the triplet state emissive, and also harvests the singlet excitons through these emissive triplets 13 . However, iridium is one of the least abundant elements, and thus phosphorescent OLEDs face high materials cost. Additionally, OLEDs face challenges in efficiency and stability. In particular, deep-blue emitters magnify these problems due to the large amount of energy stored in the excited state, around 3 eV. The promises and challenges of OLED technology and materials have sparked significant research interest, as detailed in recent reviews 14,15 . One particularly promising approach to circumvent the high cost of phosphorescent OLED materials is thermally activated delayed fluorescence (TADF) 16\textendash 18 . In TADF, non-emissive triplet states are harvested via thermal fluctuations that repopulate the emissive singlet state through a process known as reverse intersystem},
  journal = {Nature Materials},
  number = {October}
}

@article{gonzeABINITFirstprinciplesApproach2009,
  title = {{{ABINIT}}: {{First}}-Principles Approach to Material and Nanosystem Properties},
  author = {Gonze, X and Amadon, B and Anglade, P.-M. and Beuken, J.-M. and Bottin, F and Boulanger, P and Bruneval, F and Caliste, D and Caracas, R and C{\^o}t{\'e}, M and Deutsch, T and Genovese, L and Ghosez, Ph. and Giantomassi, M and Goedecker, S and Hamann, D R and Hermet, P and Jollet, F and Jomard, G and Leroux, S and Mancini, M and Mazevet, S and Oliveira, M J T and Onida, G and Pouillon, Y and Rangel, T and Rignanese, G.-M. and Sangalli, D and Shaltaf, R and Torrent, M and Verstraete, M J and Zerah, G and Zwanziger, J W},
  year = {2009},
  volume = {180},
  pages = {2582--2615},
  issn = {0010-4655},
  doi = {10.1016/j.cpc.2009.07.007},
  file = {/Users/shyue/Zotero/storage/AUDZU7NI/2009 - Gonze et al. - Computer Physics Communications.pdf},
  journal = {Computer Physics Communications},
  keywords = {Density-Functional Theory,Electronic structure,First-principles calculation,Many-Body Perturbation Theory},
  number = {12}
}

@article{gonzeBriefIntroductionABINIT2005,
  title = {A Brief Introduction to the {{ABINIT}} Software Package},
  author = {Gonze, Xavier and Rignanese, G. M. and Verstraete, M. J. and Beuken, J. M. and Pouillon, Y. and Caracas, R. and Jollet, F. and Torrent, M. and Zerah, G. and Mikami, M. and Ghosez, P. and Veithen, M. and Raty, J. Y. and Olevano, V. and Bruneval, F. and Reining, L. and Godby, R. W. and Onida, G. and Hamann, D. R. and Allan, D. C.},
  year = {2005},
  month = may,
  volume = {220},
  pages = {558--562},
  issn = {0044-2968},
  doi = {10.1524/zkri.220.5.558.65066},
  journal = {Zeitschrift f\"ur Kristallographie},
  number = {5-6-2005}
}

@article{gonzeFirstprincipleStudiesLattice2005,
  title = {First-Principle Studies of the Lattice Dynamics of Crystals, and Related Properties},
  author = {Gonze, Xavier and Rignanese, Gian-Marco and Caracas, Razvan},
  year = {2005},
  month = jan,
  volume = {220},
  pages = {458--472},
  issn = {0044-2968},
  doi = {10.1524/zkri.220.5.458.65077},
  journal = {Zeitschrift f\"ur Kristallographie},
  number = {5/6/2005}
}

@article{goodenoughChallengesRechargeableBatteries2011,
  title = {Challenges for Rechargeable Batteries},
  author = {Goodenough, J.B. and Kim, Youngsik},
  year = {2011},
  month = aug,
  volume = {196},
  pages = {6688--6694},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2010.11.074},
  abstract = {Strategies for Li-ion batteries that are based on lithium-insertion compounds as cathodes are limited by the capacities of the cathode materials and by the safe charging rates for Li transport across a passivating SEI layer on a carbon-based anode. With these strategies, it is difficult to meet the commercial constraints on Li-ion batteries for plug-in-hybrid and all-electric vehicles as well as those for stationary electrical energy storage (EES) in a grid. Existing alternative strategies include a gaseous O2 electrode in a Li/air battery and a solid sulfur (S8) cathode in a Li/S battery. We compare the projected energy densities and EES efficiencies of these cells with those of a third alternative, a Li/Fe(III)/Fe(II) cell containing a redox couple in an aqueous solution as the cathode. Preliminary measurements indicate proof of concept, but implementation of this strategy requires identification of a suitable Li+-ion electrolyte.},
  file = {/Users/shyue/Zotero/storage/BDHMT4HM/2011 - Goodenough, Kim - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  number = {16}
}

@article{goodenoughChallengesRechargeableLi2010,
  title = {Challenges for {{Rechargeable Li Batteries}}},
  author = {Goodenough, John B. and Kim, Youngsik},
  year = {2010},
  volume = {22},
  pages = {587--603},
  issn = {0897-4756},
  doi = {10.1021/cm901452z},
  file = {/Users/shyue/Zotero/storage/KWJP77JG/2010 - Goodenough, Kim - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {3}
}

@article{goodenoughFastNaIon1976,
  title = {Fast {{Na}}+-Ion {{Transport}} in {{Skeleton Structures}}},
  author = {Goodenough, J B and Hong, H Y-p and Kafalas, J A},
  year = {1976},
  month = feb,
  volume = {11},
  pages = {203--220},
  issn = {00255408},
  doi = {10.1016/0025-5408(76)90077-5},
  abstract = {Skeleton structures have been explored experimentally for fast Na+-ion transport. A skeleton structure consists of a rigid skeletal array of atoms stabilized by electrons donated by alkali ions partially occupying sites in a three dimensionally linked interstitial space. Fast Na+-ion transport was demonstrated in several structures, and the system Na1+xZr2P3-xSixO12 has a Na+-ion resistivity at 300\textdegree C of 300 5\$\O mega\$-cm for x {$\approx$} 2, which is competitive with the best {$\beta{''}$}-alumina. An activation energy {$\epsilon$}a {$\approx$} 0.29 eV is about 0.1 eV larger than that of {$\beta{''}$}-alumina.},
  file = {/Users/shyue/Zotero/storage/7UIWEYES/1976 - Goodenough, Hong, Kafalas - Materials Research Bulletin.pdf},
  journal = {Materials Research Bulletin},
  number = {2}
}

@article{goodenoughJAHNLERPHENOMENA1998,
  title = {{{JAHN}}-TEL{{LER PHENOMENA IN SOLIDS}}},
  author = {Goodenough, J. B.},
  year = {1998},
  month = aug,
  volume = {28},
  pages = {1--27},
  issn = {0084-6600},
  doi = {10.1146/annurev.matsci.28.1.1},
  abstract = {Jahn-Teller phenomena encountered in oxides are reviewed briefly. High-spin Mn(III) in an octahedral site illustrates an ion with twofold orbitally degenerate {$\frac{3}{4}$}-bonding orbitals having a quenched orbital angular momentum; octahedral V(III) and high-spin Co(II), as well as tetrahedral high-spin Ni(II), are examples of ions with threefold orbitally degenerate {$\frac{1}{4}$}-bonding orbitals that retain orbital angular momentum. Cooperative local deformations that are static give rise, below a transition temperature Tt, to a lowering of the lattice symmetry, anisotropic interactions, and the possibility of a ferromagnetism that is oriented in opposition to a magnetic field applied on cooling through the transition. Dynamic local deformations can influence the physical properties of a solid in a variety of ways. Of special interest is the influence of dynamic deformations at a cross-over from localized to itinerant electronic behavior in a mixed-valent system. INTRODUCTION},
  file = {/Users/shyue/Zotero/storage/23NIXLC2/1998 - Goodenough - Annual Review of Materials Science.pdf},
  journal = {Annual Review of Materials Science},
  keywords = {interatomic exchange,magnetocrys-,magnetoresistance,manganese oxides,phase transformation,talline anisotropy},
  number = {1}
}

@article{gopalakrishnanV2PO4Novel1992,
  title = {V2({{PO4}})3 : {{A Novel NASICON}}-{{Type Vanadium Phosphate Synthesized}} by {{Oxidative Deintercalation}} of {{Sodium}} from {{Na3V2}}({{P04}})3},
  author = {Gopalakrishnan, J. and Rangan, K. Kasthuri},
  year = {1992},
  volume = {4},
  pages = {745--747},
  file = {/Users/shyue/Zotero/storage/KPMLIM83/1992 - Gopalakrishnan, Rangan - Chem. Mater.pdf},
  journal = {Chem. Mater.},
  number = {4}
}

@article{gotoMagnetismFaradayRotation2017,
  title = {Magnetism and {{Faraday Rotation}} in {{Oxygen}}-{{Deficient Polycrystalline}} and {{Single}}-{{Crystal Iron}}-{{Substituted Strontium Titanate}}},
  author = {Goto, Taichi and Kim, Dong Hun and Sun, Xueyin and Onbasli, Mehmet C. and Florez, Juan M. and Ong, Shyue Ping and Vargas, Patricio and Ackland, Karl and Stamenov, Plamen and Aimon, Nicolas M. and Inoue, Mitsuteru and Tuller, Harry L. and Dionne, Gerald F. and Coey, J. Michael D. and Ross, Caroline A.},
  year = {2017},
  month = feb,
  volume = {7},
  pages = {024006},
  issn = {2331-7019},
  doi = {10.1103/PhysRevApplied.7.024006},
  abstract = {Both polycrystalline and single-crystal films of iron-substituted strontium titanate, Sr\dh Ti 0.65 Fe 0.35 \TH O 3-{$\delta$} , prepared by pulsed laser deposition, show room-temperature magnetism and Faraday rotation, with the polycrystalline films exhibiting higher saturation magnetization and Faraday rotation. The magnetic properties vary with the oxygen pressure at which the films are grown, showing a maximum at pressures of approximately 4 {$\mu$} Torr at which the unit-cell volume is largest. The results are discussed in terms of the oxygen stoichiometry and corresponding Fe valence states, the structure and strain state, and the presence of small-volume fractions of metallic Fe in single-crystal films grown at the optimum deposition pressure. Integration of magneto-optical polycrystalline films on an optical-waveguide device demonstrates a nonreciprocal phase shift.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/FMYU9JNG/2017 - Goto et al. - Physical Review Applied.pdf},
  journal = {Physical Review Applied},
  number = {2}
}

@article{gottschallMatterSizeStress2017,
  title = {A {{Matter}} of {{Size}} and {{Stress}}: {{Understanding}} the {{First}}-{{Order Transition}} in {{Materials}} for {{Solid}}-{{State Refrigeration}}},
  author = {Gottschall, Tino and Benke, Dimitri and Fries, Maximilian and Taubel, Andreas and Radulov, Iliya A. and Skokov, Konstantin P. and Gutfleisch, Oliver},
  year = {2017},
  volume = {1606735},
  pages = {1606735},
  issn = {1616301X},
  doi = {10.1002/adfm.201606735},
  file = {/Users/shyue/Zotero/storage/ACEF36VJ/2017 - Gottschall et al. - Advanced Functional Materials.pdf},
  journal = {Advanced Functional Materials}
}

@article{goverElectrochemicalInsertionProperties2006,
  title = {The Electrochemical Insertion Properties of Sodium Vanadium Fluorophosphate, {{Na3V2}}({{PO4}}){{2F3}}.},
  author = {Gover, R K B and Bryan, A and Burns, P and Barker, J},
  year = {2006},
  volume = {177},
  pages = {1495--1500},
  issn = {0167-2738},
  doi = {10.1016/j.ssi.2006.07.028},
  abstract = {The structural and alkali-ion insertion characteristics of Na3V2(PO4)2F3 are presented. The material was prepd. using a solid-state carbothermal redn. involving the precursors VPO4 and NaF. Electrochem. characterization of the Na3V2(PO4)2F3 phase in the potential range 3.0-4.6 V vs. Li revealed a structured voltage response corresponding to the reversible cycling of 2 alkali ions per formula unit. The assocd. specific capacity was {$\sim$}120 mA-h/g at an av. discharge voltage of {$\sim$}4.1 V vs. Li. The stability of the alkali-ion insertion reactions was confirmed by long term cycling expts., which demonstrated low capacity fade over the initial 220 cycles. Voltage excursions to 5 V vs. Li suggest that all 3 Na ions may be extd. from the fluorophosphate phase, although this process is accompanied by some concurrent structural degrdn. [on SciFinder(R)]},
  journal = {Solid State Ionics},
  keywords = {sodium vanadium fluorophosphate cathode electroche},
  number = {17-18}
}

@article{granat-strukturCrystalChemistry1999,
  title = {Crystal {{Chemistry}} of The},
  author = {{Granat-struktur}, Die and Ubersicht, Eine and Kationen, Der and Ionenverteilung, Die},
  year = {1999},
  volume = {47},
  pages = {1989},
  doi = {10.1524/zkri.1967.125.16.1},
  abstract = {Auszug Die Granat-Struktur, urspr\"unglich von Menzer 1925 ermittelt, wurde in den letzten zehn Jahren wegen ihrer magnetischen Eigenschaften f\"ur die Festk\"orper-Physik von steigender Bedeutung. W\"ahrend dieser Zeit wurden mehrere Vertreter der Granat-Struktur bez\"uglich ihrer Atomkoordinaten ver-feinert; Resultate dieser Arbeiten und deren Konsequenzen werden diskutiert. Eine \"Ubersicht \"uber Kationen, welche Granat-Strukturen bilden k\"onnen, wird im Hinblick auf ihr Koordinationsverhalten gegeben. Die Diskussion beschr\"ankt sich nicht auf bereits Publiziertes, sondern wird erg\"anzt durch neues, bisher nicht ver\"offentlichtes Material. Obwohl die Ionen gro\textbackslash s se f\"ur den Eintritt der Kationen in die verschiedenen Punktlagen der Granat-Struktur von gro\textbackslash s ser Bedeutung ist, spielt deren elek-tronischer Aufbau eine wesentliche Rolle, z.B. im Falle von Cr 3+ und Mn 3+ . In diesem Sinne wird das Verhalten von Co 2+ speziell untersucht, welches oktaedrische Sauerstoff-Umgebung gegen\"uber tetraedrischer bevorzugt. Co 3+ konnte sowohl mit oktaedrischer wie auch mit tetraedrischer Umgebung hergestellt werden. Die Ionenverteilung im System Y3Fe 5 \_ l; Ga x Oi2 wird auf Grund verschiedener Untersuchungsmethoden speziell diskutiert. Abstract The garnet structure, originally solved by MENZER, has become increasingly important in the last ten years. During this period a number of garnet-structure refinements have been carried out; these are reviewed and some of the con-sequences of the results are discussed. A survey has been made of all the cations * Im Hinblick darauf, da\textbackslash s s Herr MENZER der Erste war, der eine Silikatstruk-tur \textemdash{} die des Granates \textemdash{} aufkl\"arte (1925), erschien es den Editoren der Zeit-schrift f\"ur Kristallographie w\"unschenswert, zu seinem 70. Geburtstag einen Artikel zu erbitten, der die Kristallchemie von Granatstrukturen behandeln w\"urde. Herr GELLER hat sich freundlicherweise dazu bereit erkl\"art, und die Zeit-schrift f\"ur Kristallographie bringt diesen Artikel am Anfang des sonst alphabe-tisch geordneten Festbandes. F\"ur die Redaktion (au\textbackslash s ser Menzer): gez. F. LAVES Z. Kristallosr. Bd. 125, 1-6 1 Brought to you by | University of California -San Diego Authenticated Download Date | 5/23/17 9:11 PM 2 S. GELLER which enter the garnet structure and their site preferences are given. Numerous examples of garnets and garnet systems that have been investigated are listed. Some are reported here for the first time. The ionic site preference in the garnets is discussed; it appears tha\textbackslash ldots},
  number = {1989}
}

@article{grandhiJahnTellerDistortiondrivenRobust2020,
  title = {Jahn-{{Teller}} Distortion-Driven Robust Blue-Light-Emitting Perovskite Nanoplatelets},
  author = {Grandhi, G. Krishnamurthy and Likhit, H.C. Manas and Ong, Shyue Ping and Im, Won Bin},
  year = {2020},
  month = sep,
  volume = {20},
  pages = {100668},
  issn = {23529407},
  doi = {10.1016/j.apmt.2020.100668},
  abstract = {Blue-light-emitting and quantum-confined two-dimensional CsPbBr3 perovskite nanoplatelets (NPLs) are viable candidates for blue-light-emitting diodes compared to mixed-halide CsPb(Br/Cl)3 nanocrystals that exhibit segregation of halide ions. Unfortunately, the NPLs suffer from poor color stability and insufficient colloidal stability. However, the improvement in their stability has not been extensively studied. In this study, the blue emission of CsPbBr3 NPLs is stabilized by B-site doping approach, wherein a few of Pb2+ octahedral sites are replaced with small-sized Cu2+ ions. Cu2+-doped NPLs exhibit greater longterm stability in ambient conditions and better photostability compared to their undoped counterparts. First-principles calculations reveal that the Jahn\textendash Teller distortion of (CuBr6)4- octahedra results in the shorter Pb-Br bonds and contraction of the entire CsPbBr3 lattice, which in turn increases the band gap of the CsPbBr3 NPLs. Cu2+ dopants also reduce the surface energy of the NPLs and impart highly desirable long-term stability. Therefore, the outcomes of this work might be a step forward towards improving the stability of two-dimensional perovskite NPLs.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/BWAG4Q7M/Grandhi et al. - 2020 - Jahn–Teller distortion-driven robust blue-light-em.pdf},
  journal = {Applied Materials Today},
  keywords = {corresponding},
  language = {en}
}

@article{graniteReviewNovelMethods2005,
  title = {Review of Novel Methods for Carbon Dioxide Separation from Flue and Fuel Gases},
  author = {Granite, Evan J. and O'Brien, Thomas},
  year = {2005},
  month = oct,
  volume = {86},
  pages = {1423--1434},
  issn = {03783820},
  doi = {10.1016/j.fuproc.2005.01.001},
  file = {/Users/shyue/Zotero/storage/9DVTIC98/2005 - Granite, O'Brien - Fuel Processing Technology.pdf},
  journal = {Fuel Processing Technology},
  keywords = {carbon dioxide,chemical looping,electrochemical pumps,membrane,separation},
  number = {14-15}
}

@article{graserMachineLearningEnergy2018,
  title = {Machine {{Learning}} and {{Energy Minimization Approaches}} for {{Crystal Structure Predictions}}: {{A Review}} and {{New Horizons}}},
  author = {Graser, Jake and Kauwe, Steven K. and Sparks, Taylor D.},
  year = {2018},
  month = jun,
  volume = {30},
  pages = {3601--3612},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.7b05304},
  abstract = {Predicting crystal structure has always been a challenging problem for physical sciences. Recently, computational methods have been built to predict crystal structure with success but have been limited in scope and computational time. In this paper, we review computational methods such as density functional theory and machine learning methods used to predict crystal structure. We also explored the breadth versus accuracy of building a model to predict across any crystal structure using machine learning. We extracted 24 913 unique chemical formulas existing between 290 and 310 K from the Pearson Crystal Database. Of these 24 913 formulas, there exists 10 711 unique crystal structures referred to as entry prototypes. Common entries might have hundreds of chemical compositions, while the vast majority of entry prototypes is represented by fewer than ten unique compositions. To include all data in our predictions, entry prototypes that lacked a minimum number of representatives were relabeled as ``Other''. By s...},
  file = {/Users/shyue/Zotero/storage/G8BGFL6U/2018 - Graser, Kauwe, Sparks - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {11}
}

@article{greeleyCombinatorialDensityFunctional2009,
  title = {Combinatorial {{Density Functional Theory}}-{{Based Screening}} of {{Surface Alloys}} for the {{Oxygen Reduction Reaction}}},
  author = {Greeley, Jeff and N{\o}rskov, Jens K.},
  year = {2009},
  month = mar,
  volume = {113},
  pages = {4932--4939},
  issn = {1932-7447},
  doi = {10.1021/jp808945y},
  abstract = {A density functional theory (DFT) -based, combinatorial search for improved oxygen reduction reaction (ORR) catalysts is presented. A descriptor-based approach to estimate the ORR activity of binary surface alloys, wherein alloying occurs only in the surface layer, is described, and rigorous, potential-dependent computational tests of the stability of these alloys in aqueous, acidic environments are presented. These activity and stability criteria are applied to a database of DFT calculations on nearly 750 binary transition metal surface alloys; of these, many are predicted to be active for the ORR but, with few exceptions, they are found to be thermodynamically unstable in the acidic environments typical of low-temperature fuel cells. The results suggest that, absent other thermodynamic or kinetic mechanisms to stabilize the alloys, surface alloys are unlikely to serve as useful ORR catalysts over extended periods of operation.},
  journal = {The Journal of Physical Chemistry C},
  number = {12}
}

@article{greeleyComputationalHighthroughputScreening2006,
  title = {Computational High-Throughput Screening of Electrocatalytic Materials for Hydrogen Evolution.},
  author = {Greeley, Jeff and Jaramillo, Thomas F and Bonde, Jacob and Chorkendorff, I B and N{\o}rskov, Jens K},
  year = {2006},
  volume = {5},
  pages = {909--13},
  issn = {1476-1122},
  doi = {10.1038/nmat1752},
  abstract = {The pace of materials discovery for heterogeneous catalysts and electrocatalysts could, in principle, be accelerated by the development of efficient computational screening methods. This would require an integrated approach, where the catalytic activity and stability of new materials are evaluated and where predictions are benchmarked by careful synthesis and experimental tests. In this contribution, we present a density functional theory-based, high-throughput screening scheme that successfully uses these strategies to identify a new electrocatalyst for the hydrogen evolution reaction (HER). The activity of over 700 binary surface alloys is evaluated theoretically; the stability of each alloy in electrochemical environments is also estimated. BiPt is found to have a predicted activity comparable to, or even better than, pure Pt, the archetypical HER catalyst. This alloy is synthesized and tested experimentally and shows improved HER performance compared with pure Pt, in agreement with the computational screening results.},
  file = {/Users/shyue/Zotero/storage/ZUXK6UH8/2006 - Greeley et al. - Nature materials(2).pdf},
  journal = {Nature materials},
  number = {11},
  pmid = {17041585}
}

@article{greenDesigningImidazoleBasedIonic2009,
  title = {Designing {{Imidazole}}-{{Based Ionic Liquids}} and {{Ionic Liquid Monomers}} for {{Emerging Technologies}}},
  author = {Green, Matthew and Long, Timothy},
  year = {2009},
  volume = {49},
  pages = {291--314},
  issn = {1558-3724},
  doi = {10.1080/15583720903288914},
  file = {/Users/shyue/Zotero/storage/5DQFST8A/2009 - Green, Long - Polymer Reviews.pdf},
  journal = {Polymer Reviews},
  number = {4}
}

@article{greenePhaseTransformationAlAs1994,
  title = {Phase Transformation of {{AlAs}} to {{NiAs}} Structure at High Pressure},
  author = {Greene, Raymond G. and Luo, Huan and Li, Ting and Ruoff, Arthur L.},
  year = {1994},
  month = mar,
  volume = {72},
  pages = {2045--2048},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.72.2045},
  file = {/Users/shyue/Zotero/storage/TH6LWEQ2/Greene et al. - 1994 - Phase transformation of AlAs to NiAs structure at .pdf},
  journal = {Physical Review Letters},
  language = {en},
  number = {13}
}

@article{greerExploringDeformationMechanisms2012,
  title = {Exploring {{Deformation Mechanisms}} in {{Nanostructured Materials}}},
  author = {Greer, Julia R. and Jang, Dongchan and Gu, X. Wendy},
  year = {2012},
  month = sep,
  volume = {64},
  pages = {1241--1252},
  issn = {1047-4838},
  doi = {10.1007/s11837-012-0438-6},
  abstract = {Useful properties of structural materials generally depend on their bulk microstructure. For centuries, improvements in structural materials relied heavily on processing, which in turn determined the resulting microstructure and properties. Materials sciences are entering an era in which specific properties of a material are obtained not only from its processing but also by controlling of the architecture of its constituents, often with sub-micron dimensions. To utilize this newly achievable nanoscale engineering precision in structural applications, it is imperative to quantify the deformation processes at each relevant scale, with special attention focusing on the importance of internal and external heterogeneities, for example grain boundaries, bi-material interfaces, phase boundaries, etc., on mechanical loading. It has been shown for single crystals that yield (and fracture) strengths increase with power-law dependence on sample size reduction when the micron scale is reached, and therefore, can no longer be inferred from bulk response or from the literature. Although these studies provide a powerful foundation for fundamental deformation processes operating at small scales, they are far from representing real materials used in structural applications, whose microstructure is often complex, containing boundaries and interfaces. Both homogeneous (i.e. grain and twin boundaries) and heterogeneous (i.e. phase and precipitate\textendash matrix boundaries) interfaces in size-limited features are crucial aspects of the structural reliability of most modern materials. They are also of particular importance to damage initiation. This article provides a comprehensive overview of the state-of-the-art experimental and computational methods used to investigate mechanical behavior and microstructural evolution in small-scale metallic systems, deformation of which depends on intricate interactions of defects with internal interfaces and with free surfaces. Attention is focused on the effects of multiple grain boundaries spanning the sample volume (nanocrystalline and polycrystalline metals). This overview sheds light on the relative importance of intrinsic versus extrinsic length scale limitations on deformation mechanisms in nanostructured metals, which has significant implications for the development of new materials with tunable mechanical properties.},
  file = {/Users/shyue/Zotero/storage/UJYQ5XES/2012 - Greer, Jang, Gu - JOM.pdf},
  journal = {JOM},
  number = {10}
}

@article{griffithNiobiumTungstenOxides2018,
  title = {Niobium Tungsten Oxides for High-Rate Lithium-Ion Energy Storage},
  author = {Griffith, Kent J. and Wiaderek, Kamila M. and Cibin, Giannantonio and Marbella, Lauren E. and Grey, Clare P.},
  year = {2018},
  volume = {559},
  pages = {556--563},
  issn = {0028-0836},
  doi = {10.1038/s41586-018-0347-0},
  abstract = {The maximum power output and minimum charging time of a lithium-ion battery depend on both ionic and electronic transport. Ionic diffusion within the electrochemically active particles generally represents a fundamental limitation to the rate at which a battery can be charged and discharged. To compensate for the relatively slow solid-state ionic diffusion and to enable high power and rapid charging, the active particles are frequently reduced to nanometre dimensions, to the detriment of volumetric packing density, cost, stability and sustainability. As an alternative to nanoscaling, here we show that two complex niobium tungsten oxides\textemdash Nb16W5O55 and Nb18W16O93, which adopt crystallographic shear and bronze-like structures, respectively\textemdash can intercalate large quantities of lithium at high rates, even when the sizes of the niobium tungsten oxide particles are of the order of micrometres. Measurements of lithium-ion diffusion coefficients in both structures reveal room-temperature values that are several orders of magnitude higher than those in typical electrode materials such as Li4Ti5O12 and LiMn2O4. Multielectron redox, buffered volume expansion, topologically frustrated niobium/tungsten polyhedral arrangements and rapid solid-state lithium transport lead to extremely high volumetric capacities and rate performance. Unconventional materials and mechanisms that enable lithiation of micrometre-sized particles in minutes have implications for high-power applications, fast-charging devices, all-solid-state energy storage systems, electrode design and material discovery.},
  file = {/Users/shyue/Zotero/storage/3SWJ42D2/2018 - Griffith et al. - Nature.pdf},
  journal = {Nature},
  keywords = {Batteries,Energy,ray diffraction,Solid,state NMR,X},
  number = {7715}
}

@article{grimaudAnionicRedoxProcesses2016,
  title = {Anionic Redox Processes for Enhanced Battery and Water Splitting Devices},
  author = {Grimaud, Alexis and Hong, Wesley T. and {Shao-Horn}, Yang and Tarascon, Jean-Marie},
  year = {2016},
  volume = {15},
  pages = {121--126},
  issn = {1476-1122},
  doi = {10.1038/nmat4551},
  file = {/Users/shyue/Zotero/storage/F3BUFPYV/2016 - Grimaud et al. - Nature materials.pdf},
  journal = {Nature materials},
  number = {2}
}

@article{grinbergPerovskiteOxidesVisiblelightabsorbing2013,
  title = {Perovskite Oxides for Visible-Light-Absorbing Ferroelectric and Photovoltaic Materials.},
  author = {Grinberg, Ilya and West, D Vincent and Torres, Maria and Gou, Gaoyang and Stein, David M and Wu, Liyan and Chen, Guannan and Gallo, Eric M and Akbashev, Andrew R and Davies, Peter K and Spanier, Jonathan E and Rappe, Andrew M},
  year = {2013},
  month = nov,
  volume = {503},
  pages = {509--12},
  issn = {1476-4687},
  doi = {10.1038/nature12622},
  abstract = {Ferroelectrics have recently attracted attention as a candidate class of materials for use in photovoltaic devices, and for the coupling of light absorption with other functional properties. In these materials, the strong inversion symmetry breaking that is due to spontaneous electric polarization promotes the desirable separation of photo-excited carriers and allows voltages higher than the bandgap, which may enable efficiencies beyond the maximum possible in a conventional p-n junction solar cell. Ferroelectric oxides are also stable in a wide range of mechanical, chemical and thermal conditions and can be fabricated using low-cost methods such as sol-gel thin-film deposition and sputtering. Recent work has shown how a decrease in ferroelectric layer thickness and judicious engineering of domain structures and ferroelectric-electrode interfaces can greatly increase the current harvested from ferroelectric absorber materials, increasing the power conversion efficiency from about 10(-4) to about 0.5 per cent. Further improvements in photovoltaic efficiency have been inhibited by the wide bandgaps (2.7-4 electronvolts) of ferroelectric oxides, which allow the use of only 8-20 per cent of the solar spectrum. Here we describe a family of single-phase solid oxide solutions made from low-cost and non-toxic elements using conventional solid-state methods: [KNbO3]1 - x[BaNi1/2Nb1/2O3 - {$\delta$}]x (KBNNO). These oxides exhibit both ferroelectricity and a wide variation of direct bandgaps in the range 1.1-3.8 electronvolts. In particular, the x = 0.1 composition is polar at room temperature, has a direct bandgap of 1.39 electronvolts and has a photocurrent density approximately 50 times larger than that of the classic ferroelectric (Pb,La)(Zr,Ti)O3 material. The ability of KBNNO to absorb three to six times more solar energy than the current ferroelectric materials suggests a route to viable ferroelectric semiconductor-based cells for solar energy conversion and other applications.},
  file = {/Users/shyue/Zotero/storage/CHWGDN6Z/2013 - Grinberg et al. - Nature.pdf},
  journal = {Nature},
  number = {7477},
  pmid = {24213630}
}

@article{gritsenkoSelfconsistentApproximationKohnSham1995,
  title = {Self-Consistent Approximation to the {{Kohn}}-{{Sham}} Exchange Potential},
  author = {Gritsenko, Oleg and {van Leeuwen}, Robert and {van Lenthe}, Erik and Baerends, Evert},
  year = {1995},
  month = mar,
  volume = {51},
  pages = {1944--1954},
  issn = {1050-2947},
  doi = {10.1103/PhysRevA.51.1944},
  abstract = {A scheme of approximation of. thee Koohnn\textendash Sham exchange potential uv is proposed, making use of a artitioning of v into the long\textendash rraannge e Slaatteerr u\& aannd the short-range responnse v components. A mo e It possesses the proper short-range par POtentia V resp dimensional arguments. ' 1 ' has been derived from se ' 11 ste ed structure characteris ticfor v . Wh enccoombined with the accue u v ' provides an excellent app ' ' roximation to thhe exc ange po v ' rovides an efficient densityrate VS{$\sim$} Vresp {$\sim$}ient a roximation to us p d 1 With the generalized-gra ien pp Provi hange potential and yields mode u,, functional-theory approac h that fits c1ose1y th e form of the accurate exc ang a ' ll h rgy of the highest occupied ' reasonably accurate exchange and totaal ener g'iesas we ast cene d orbital.},
  file = {/Users/shyue/Zotero/storage/QFNNP8BU/1995 - Gritsenko et al. - Physical Review A.pdf},
  journal = {Physical Review A},
  number = {3}
}

@article{grohInterfaceInstabilityLiFePO2018,
  title = {Interface {{Instability}} in {{LiFePO}} 4 \textendash{{Li}} 3+ x {{P}} 1\textendash{} x {{Si}} x {{O}} 4 {{All}}-{{Solid}}-{{State Batteries}}},
  author = {Groh, Matthias F. and Sullivan, Matthew J. and Gaultois, Michael W. and Pecher, Oliver and Griffith, Kent J. and Grey, Clare P.},
  year = {2018},
  month = aug,
  pages = {acs.chemmater.8b01746},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.8b01746},
  file = {/Users/shyue/Zotero/storage/YTYGUEH9/2018 - Groh et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{grosse-kunstleveNumericallyStableAlgorithms2003,
  title = {Numerically Stable Algorithms for the Computation of Reduced Unit Cells},
  author = {{Grosse-Kunstleve}, R. W. and Sauter, N. K. and Adams, P. D.},
  year = {2003},
  month = dec,
  volume = {60},
  pages = {1--6},
  issn = {0108-7673},
  doi = {10.1107/S010876730302186X},
  file = {/Users/shyue/Zotero/storage/A8ZKJTT8/2003 - Grosse-Kunstleve, Sauter, Adams - Acta Crystallographica Section A Foundations of Crystallography.pdf},
  journal = {Acta Crystallographica Section A Foundations of Crystallography},
  number = {1}
}

@book{grossoSolidStatePhysics2000,
  title = {Solid {{State Physics}}: : 9780123044600: {{Amazon}}.Com: {{Books}}},
  author = {Grosso, Giuseppe and Parravicini, Giuseppe Pastori},
  year = {2000},
  edition = {1st},
  publisher = {{Academic Press}},
  isbn = {978-0-12-304460-0},
  keywords = {012304460X,Academic Press,Condensed matter physics (liquid state \& solid sta,Giuseppe Grosso,Giuseppe Pastori Parravicini,Mechanical engineering \& materials,Physics,Physics - Condensed Matter,Physics - General,Science,Science / Physics / Condensed Matter,Science/Mathematics,Solid State Physics,Technology \& Engineering / Materials Science}
}

@article{guerardIntercalationLithiumGraphite1975,
  title = {Intercalation of Lithium into Graphite and Other Carbons},
  author = {Guerard, D. and Herold, A.},
  year = {1975},
  month = aug,
  volume = {13},
  pages = {337--345},
  issn = {00086223},
  doi = {10.1016/0008-6223(75)90040-8},
  abstract = {Lamellar graphite-lithium compounds of the first, second, third and fourth stages which are respectively brass-yellow, steel-blue, dark-blue and black had been prepared by the two following methods: (a) by heating graphite and lithium at 400\textdegree C in a copper or stainless-steel tube; (b) by compressing lithium powder with crushed natural graphite under an argon atmosphere in a glove-box. The reaction begins at room temperature. An homogeneous product is obtained by annealing the pellet at 200\textdegree C in vacuum or in argon. Whereas the first method leads only to the first stage compound LiC, which is stoichiometric, pure phases of any stage may be obtained according to the composition of the initial mixture by the second method. The analysis of pure phases shows that the compounds of stages n \textbackslash textgreater 1 present large variations of the stoichiometry. The unit cells of first stage LiC6 and secoad stage LiC,* compounds belong to P6/mmm space group with respective parameters a =4.305?0.001 A, c = 3,706? 0.01 A and a = 4.288 ? 0.

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extension: bib