text:
(3).pdf},
  journal = {Chemistry of Materials},
  number = {3}
}

@article{sakudaSulfideSolidElectrolyte2013,
  title = {Sulfide Solid Electrolyte with Favorable Mechanical Property for All-Solid-State Lithium Battery.},
  author = {Sakuda, Atsushi and Hayashi, Akitoshi and Tatsumisago, Masahiro},
  year = {2013},
  volume = {3},
  pages = {2261},
  issn = {2045-2322},
  doi = {10.1038/srep02261},
  abstract = {All-solid-state secondary batteries that employ inorganic solid electrolytes are desirable because they are potentially safer than conventional batteries. The ionic conductivities of solid electrolytes are currently attracting great attention. In addition to the conductivity, the mechanical properties of solid electrolytes are important for improving the energy density and cycle performance. However, the mechanical properties of sulfide electrolytes have not been clarified in detail. Here, we demonstrate the unique mechanical properties of sulfide electrolytes. Sulfide electrolytes show room temperature pressure sintering. Ionic materials with low bond energies and a highly covalent character, which is promising for achieving a high ionic conductivity, tend to be suitable for room-temperature processing. The Young's moduli of sulfide electrolytes were measured to be about 20 GPa, which is an intermediate value between those of typical oxides and organic polymers.},
  file = {/Users/shyue/Zotero/storage/IVLICY8R/2013 - Sakuda, Hayashi, Tatsumisago - Scientific reports.pdf},
  journal = {Scientific reports},
  pmid = {23877241}
}

@article{salagerSolidStateNMRFamily2014,
  title = {Solid-{{State NMR}} on the Family of Positive Electrode Materials {{Li2Ru1}}-{{ySnyO3}} for {{Li}}-Ion Batteries},
  author = {Salager, Elodie and {Sarou-Kanian}, Vincent and Sathiya, Mariyappan and Tang, Mingxue and Leriche, Jean-bernard and Melin, Philippe and Wang, Zhongli and Vezin, Herv{\'e} and Bessada, Catherine and Deschamps, Michael and Tarascon, Jean-Marie},
  year = {2014},
  month = nov,
  pages = {141120121838007},
  issn = {0897-4756},
  doi = {10.1021/cm503280s},
  file = {/Users/shyue/Zotero/storage/2FPK4HG6/2014 - Salager et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{salahLocalStructureRedox2005,
  title = {Local Structure and Redox Energies of Lithium Phosphates with Olivine- and {{Nasicon}}-like Structures},
  author = {Salah, A and Jozwiak, P and Garbarczyk, J and Benkhouja, K and Zaghib, K and Gendron, F and Julien, C},
  year = {2005},
  month = feb,
  volume = {140},
  pages = {370--375},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2004.08.029},
  file = {/Users/shyue/Zotero/storage/YBE5A6IJ/2005 - Salah et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {diphosphates,ftir spectroscopy,li-ion batteries,lithium metal phosphates,nasicon,phospho-olivines},
  number = {2}
}

@article{salanneConductivityviscositystructureUnpickingRelationship2007,
  title = {Conductivity-Viscosity-Structure: Unpicking the Relationship in an Ionic Liquid.},
  author = {Salanne, Mathieu and Simon, Christian and Turq, Pierre and Madden, Paul A},
  year = {2007},
  month = may,
  volume = {111},
  pages = {4678--84},
  issn = {1520-6106},
  doi = {10.1021/jp067073a},
  abstract = {The relationships between the ionic mobility, the viscosity, and the atomic-scale structure are investigated in computer simulations of mixtures of LiF and the network glass-forming material BeF(2). The simulations span a wide range of compositions, across which the fluidity of the system changes greatly due to the break-up of the Be-F network by the addition of the LiF. The relationship between the conductivity and viscosity passes from that expected for independently diffusing ions in the dilute mixtures to strongly decoupled Li+ migration through a viscous network at higher concentrations. The transition between these r\'egimes is linked to the changing local and intermediate-scale structure in the melts. The decoupling phenomenon is associated with the appearance of migration channels in the network which leads to cooperative effects in the Li+ migration.},
  file = {/Users/shyue/Zotero/storage/AMBYNVMW/2007 - Salanne et al. - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  keywords = {Beryllium,Beryllium: chemistry,Computer Simulation,Electric Conductivity,Fluorides,Fluorides: chemistry,Ionic Liquids,Ionic Liquids: chemistry,Lithium Compounds,Lithium Compounds: chemistry,Models,Molecular,Molecular Structure,Viscosity},
  number = {18},
  pmid = {17388450}
}

@article{salciccioliAdsorptionAcidEster2012,
  title = {Adsorption of {{Acid}}, {{Ester}}, and {{Ether Functional Groups}} on {{Pt}}: {{Fast Prediction}} of {{Thermochemical Properties}} of {{Adsorbed Oxygenates}} via {{DFT}}-{{Based Group Additivity Methods}}},
  author = {Salciccioli, M. and Edie, S. M. and Vlachos, D. G.},
  year = {2012},
  month = jan,
  volume = {116},
  pages = {1873--1886},
  issn = {1932-7447},
  doi = {10.1021/jp2091413},
  file = {/Users/shyue/Zotero/storage/S3AAEH2Q/2012 - Salciccioli, Edie, Vlachos - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C},
  number = {2}
}

@article{salibaCesiumcontainingTripleCation2016,
  title = {Cesium-Containing {{Triple Cation Perovskite Solar Cells}}: {{Improved Stability}}, {{Reproducibility}} and {{High Efficiency}}},
  author = {Saliba, Michael and Matsui, Taisuke and Seo, Ji-Youn and Domanski, Konrad and {Correa-Baena}, Juan-Pablo and Mohammad K., Nazeeruddin and Zakeeruddin, Shaik M and Tress, Wolfgang and Abate, Antonio and Hagfeldt, Anders and Gratzel, Michael},
  year = {2016},
  volume = {9},
  pages = {--},
  issn = {1754-5692},
  doi = {10.1039/C5EE03874J},
  abstract = {Today\{'\}s best perovskite solar cells use a mixture of formamidinium and methylammonium as the monovalent cations. With the addition of the inorganic cesium\{,\} the resulting triple cation perovskite compositions are thermally more stable\{,\} contain less phase impurities and are less sensitive to processing conditions. This enables more reproducible device performances close to {$\sim$}21\% and a power output of {$\sim$}18\% after 250 hours under operational conditions. These properties are key for the industrialization},
  journal = {Energy Environ. Sci.},
  number = {6},
  pmid = {22393313}
}

@article{salibaIncorporationRubidiumCations2016,
  title = {Incorporation of Rubidium Cations into Perovskite Solar Cells Improves Photovoltaic Performance},
  author = {Saliba, Michael and Matsui, Taisuke and Domanski, Konrad and Seo, Ji-Youn and Ummadisingu, Amita and Zakeeruddin, Shaik M. and {Correa-Baena}, Juan-Pablo and Tress, Wolfgang R. and Abate, Antonio and Hagfeldt, Anders and Gr{\"a}tzel, Michael},
  year = {2016},
  volume = {354},
  file = {/Users/shyue/Zotero/storage/VHYT83CD/2016 - Saliba et al. - Science.pdf},
  journal = {Science},
  number = {6309}
}

@inproceedings{samakUsingMachineLearning2011,
  title = {Using {{Machine Learning Techniques}} for {{Online Failure Prediction}} in {{Large Scientific Workflows}}},
  author = {Samak, Taghrid and Gunter, Daniel and Goode, Monte and Deelman, Ewa and Juve, Gideon and Silva, Fabio},
  year = {2011},
  abstract = {Many scientific applications today are being structured as scientific workflows. Scientific workflows describe the relationship of their individual computational components and their input and output data in a declarative way. But as these application workflows grow in size and complexity, they also use increasingly numerous and diverse resources to accomplish their tasks. Workflow performance bottlenecks and failures become an increasingly important factor in the overall run time (makespan)of the application and, thus, the progress of the science. This paper presents results based on machine learning algorithms applied to workflow features for a diverse set of real application logs. The results show that the techniques can predict potential failures of workflows, during their lifetime, with high accuracy. We also show that the algorithms, and supporting infrastructure,perform well enough that they can be used for online analysis. Thus, this work is a first step towards increasing workflow efficiency and reducing run time through performance-driven adaptation.}
}

@article{samieeDivalentdopedNa3Zr2Si2PO12Natrium2017,
  title = {Divalent-Doped {{Na3Zr2Si2PO12}} Natrium Superionic Conductor: {{Improving}} the Ionic Conductivity via Simultaneously Optimizing the Phase and Chemistry of the Primary and Secondary Phases},
  author = {Samiee, Mojtaba and Radhakrishnan, Balachandran and Rice, Zane and Deng, Zhi and Meng, Ying Shirley and Ong, Shyue Ping and Luo, Jian},
  year = {2017},
  month = apr,
  volume = {347},
  pages = {229--237},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2017.02.042},
  abstract = {NASICON is one of the most promising sodium solid electrolytes that can enable the assembly of cheaper and safer sodium all-solid-state batteries. In this study, we perform a combined experimental and computational investigation into the effects of aliovalent doping in NASICON on both bulk and grain boundary (secondary phase) ionic conductivity. Our results show that the dopants with low solid solubility limits in NASICON lead to the formation of a conducting (less insulating) secondary phase, thereby improving the grain boundary conductivity measured by electrochemical impedance spectroscopy (including grain-boundary, secondary-phase, and other microstructural contributions) that is otherwise hin-dered by the poorly-conducting secondary phases in undoped NASICON. This is accompanied by a change in the Si/ P ratio in the primary NASICON bulk phase, thereby transforming monoclinic NASICON to rhombohedral NASICON. Consequently, we have synthesized NASICON chemistries with significantly improved and optimized total ionic con-ductivity of 2.7 mS/cm. More importantly, this study has achieved an understanding of the underlying mechanisms of improved conductivities via doping (differing from the common wisdom) and further suggests a new general direction to improve the ionic conductivity of solid electrolytes via simultaneously optimizing the primary bulk phase and the mi-crostructure (including grain boundary segregation and secondary phases).},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/4CKJV5FE/2017 - Samiee et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {corresponding,Doping,Grain boundary conductivity,NASICON,Sodium superionic conductor,Solid-state electrolyte}
}

@article{sanchezElectronicStructureBulk2008,
  title = {Electronic Structure of Bulk- and {{Na}}-Intercalated {{TiS2}} Determined from a {{GGA}}+{{U}} Study with the {{Hubbard}} Terms Obtained Ab Initio},
  author = {S{\'a}nchez, K. and Palacios, P. and Wahn{\'o}n, P.},
  year = {2008},
  month = dec,
  volume = {78},
  pages = {1--6},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.78.235121},
  journal = {Physical Review B},
  number = {23}
}

@article{sanchezFccIsingModel1978,
  title = {The Fcc {{Ising}} Model in the Cluster Variation Approximation},
  author = {Sanchez, JM and {de Fontaine}, D.},
  year = {1978},
  month = apr,
  volume = {17},
  pages = {2926--2936},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.17.2926},
  abstract = {The cluster-variation method was used to calculate the critical temperature for the fcc Ising ferromagnet in three diN'erent cluster approximations. A scheme for determing a set of independent cluster variables is presented, which considerably simplifies the minimization of the free energy. The system of equations arising from such minimization is solved, in the disordered state, by means of a simple iteration technique. The highest level of approximation treated in this work yields a critical temperature which is only 1.5\% above the one estimated by the exact hightemperature expansion of the zero-field susceptibility. Furthermore, the high-temperature expansion for the specific heat gives four exact coefticients and the fifth is determined to within 0.4\%.},
  file = {/Users/shyue/Zotero/storage/ZCMTJ2XV/1978 - Sanchez, de Fontaine - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {7}
}

@article{sanchezGeneralizedClusterDescription1984,
  title = {Generalized Cluster Description of Multicomponent Systems},
  author = {Sanchez, J.M. and Ducastelle, F and Gratias, D},
  year = {1984},
  month = nov,
  volume = {128},
  pages = {334--350},
  issn = {03784371},
  doi = {10.1016/0378-4371(84)90096-7},
  abstract = {A general formalism for the description of configurational cluster functions in multicomponent systems is developed. The approach is based on the description of configurational cluster functions in terms of an orthogonal basis in the multidimensional space of discrete spin variables. The formalism is used to characterize the reduced density matrices (or cluster probability densities) and the free energy functional obtained in the Cluster Variation Method approximation. For the particular representation chosen, the expectation values of the base functions are the commonly used multisite correlation functions. The latter form an independent set of variational parameters for the free energy which, in general, facilitates the minimization procedure. A new interpretation of the Cluster Variation Method as a self-consistency relation on the renormalized cluster energies is also presented.},
  file = {/Users/shyue/Zotero/storage/SKTWVQ3U/1984 - Sanchez, Ducastelle, Gratias - Physica A Statistical Mechanics and its Applications.pdf},
  journal = {Physica A: Statistical Mechanics and its Applications},
  keywords = {cluster expansion,phase stability DFT},
  number = {1-2}
}

@article{sandhuDiffusionlimitedModelLithium2007,
  title = {Diffusion-Limited Model for a Lithium/Air Battery with an Organic Electrolyte},
  author = {Sandhu, S and Fellner, J and Brutchen, G},
  year = {2007},
  month = jan,
  volume = {164},
  pages = {365--371},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2006.09.099},
  file = {/Users/shyue/Zotero/storage/ZZJ8IW52/2007 - Sandhu, Fellner, Brutchen - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {air cell,diffusion-limited,lithium,organic electrolyte,transient model},
  number = {1}
}

@article{sandhyaLithiumTitanateAnode2014,
  title = {Lithium Titanate as Anode Material for Lithium-Ion Cells: {{A}} Review},
  author = {Sandhya, C. P. and John, Bibin and Gouri, C.},
  year = {2014},
  volume = {20},
  pages = {601--620},
  issn = {18620760},
  doi = {10.1007/s11581-014-1113-4},
  abstract = {Lithium titanate (Li4Ti5O12) has emerged as a promising anode material for lithium-ion (Li-ion) batteries. The use of lithium titanate can improve the rate capability, cyclability, and safety features of Li-ion cells. This literature review deals with the features of Li4Ti5O12, different methods for the synthesis of Li4Ti5O12, theoretical studies on Li4Ti5O12, recent advances in this area, and application in Li-ion batteries. A few commercial Li-ion cells which use lithium titanate anode are also highlighted. \textcopyright{} 2014 Springer-Verlag Berlin Heidelberg.},
  file = {/Users/shyue/Zotero/storage/MX8ID9AK/2014 - Sandhya, John, Gouri - Ionics.pdf},
  journal = {Ionics},
  keywords = {Anode material,Doping,Electrospinning,Lithium titanate,Lithium-ion batteries},
  number = {5}
}

@article{sangEvolutionSolidElectrolyte2017,
  title = {Evolution at the {{Solid Electrolyte}}/{{Gold Electrode Interface}} during {{Lithium Deposition}} and {{Stripping}}},
  author = {Sang, Lingzi and Haasch, Richard T. and Gewirth, Andrew A. and Nuzzo, Ralph G},
  year = {2017},
  month = apr,
  volume = {29},
  pages = {3029--3037},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.7b00034},
  file = {/Users/shyue/Zotero/storage/KV5NNFM3/2017 - Sang et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {7}
}

@article{sangsterLiPLithiumphosphorusSystem1995,
  title = {The {{Li}}-{{P}} (Lithium-Phosphorus) System},
  author = {Sangster, J. and Pelton, a. D. and Okamoto, H.},
  year = {1995},
  month = feb,
  volume = {16},
  pages = {92--93},
  issn = {1054-9714},
  doi = {10.1007/BF02646257},
  file = {/Users/shyue/Zotero/storage/6EIHA9DU/1995 - Sangster, Pelton, Okamoto - Journal of Phase Equilibria.pdf},
  journal = {Journal of Phase Equilibria},
  number = {1}
}

@article{santander-syroTwodimensionalElectronGas2011,
  title = {Two-Dimensional Electron Gas with Universal Subbands at the Surface of {{SrTiO3}}},
  author = {{Santander-Syro}, A. F. and Copie, O. and Kondo, T. and Fortuna, F. and Pailh{\`e}s, S. and Weht, R. and Qiu, X. G. and Bertran, F. and Nicolaou, A. and {Taleb-Ibrahimi}, A. and Le F{\`e}vre, P. and Herranz, G. and Bibes, M. and Reyren, N. and Apertet, Y. and Lecoeur, P. and Barth{\'e}l{\'e}my, A. and Rozenberg, M. J.},
  year = {2011},
  month = jan,
  volume = {469},
  pages = {189--193},
  issn = {0028-0836},
  doi = {10.1038/nature09720},
  file = {/Users/shyue/Zotero/storage/HHJ4ZN42/2011 - Santander-Syro et al. - Nature.pdf;/Users/shyue/Zotero/storage/TPNEEIKT/2011 - Santander-Syro et al. - Nature(2).pdf},
  journal = {Nature},
  number = {7329}
}

@article{santeeEffectCombinationsAdditives2009,
  title = {Effect of Combinations of Additives on the Performance of Lithium Ion Batteries},
  author = {Santee, Stuart and Xiao, Ang and Yang, Li and Gnanaraj, Joe and Lucht, Brett L.},
  year = {2009},
  volume = {194},
  pages = {1053--1060},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2009.06.012},
  file = {/Users/shyue/Zotero/storage/S4C7QXBX/2009 - Santee et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {lithium-ion batteries},
  number = {2}
}

@article{santhanamResearchProgressHigh2010,
  title = {Research Progress in High Voltage Spinel {{LiNi0}}.{{5Mn1}}.{{5O4}} Material},
  author = {Santhanam, R. and Rambabu, B.},
  year = {2010},
  volume = {195},
  pages = {5442--5451},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2010.03.067},
  abstract = {Lithium-ion batteries are now considered to be the technology of choice for future hybrid electric and full electric vehicles to address global warming. LiCoO2 has been the most widely used cathode material in commercial lithium-ion batteries. Since LiCoO2 has economic and environmental issues, intensive research has been directed towards the development of alternative low cost, environmentally friendly cathode materials as possible replacement of LiCoO2. Among them, spinel LiNi0.5Mn1.5O4 material is one of the promising and attractive cathode materials for next generation lithium-ion batteries because of its high voltage (4.7 V), acceptable stability, and good cycling performance. Research advances in high voltage spinel LiNi0.5Mn1.5O4 are reviewed in this paper. Developments in synthesis, structural characterization, effect of doping, and effect of coating are presented. In addition to conventional synthesis methods, several alternative synthesis methods are also summarized. Apart from battery performance, the application of spinel LiNi0.5Mn1.5O4 material in asymmetric supercapacitors is also discussed. ?? 2010 Elsevier B.V.},
  file = {/Users/shyue/Zotero/storage/VWM7ARIZ/2010 - Santhanam, Rambabu - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {Cathode material,High voltage,Lithium-ion batteries,Spinel LiNi0.5Mn1.5O4},
  number = {17}
}

@article{santibanez-mendietaLi12Ionic2016,
  title = {La 3 {{Li}} 3 {{W}} 2 {{O}} 12 : {{Ionic Diffusion}} in a {{Perovskite}} with {{Lithium}} on Both {{A}}- and {{B}}-{{Sites}}},
  author = {{Santib{\'a}{\~n}ez-Mendieta}, Alma B. and Didier, Christophe and Inglis, Kenneth K. and Corkett, Alex J. and Pitcher, Michael J. and Zanella, Marco and Shin, J. Felix and Daniels, Luke M. and Rakhmatullin, Aydar and Li, Ming and Dyer, Matthew S. and Claridge, John B. and Blanc, Fr{\'e}d{\'e}ric and Rosseinsky, Matthew J.},
  year = {2016},
  month = oct,
  pages = {acs.chemmater.6b03220},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b03220},
  journal = {Chemistry of Materials}
}

@article{saravananFirstReportExcellent2012,
  title = {The {{First Report}} on {{Excellent Cycling Stability}} and {{Superior Rate Capability}} of {{Na}} 3 {{V}} 2 ({{PO}} 4 ) 3 for {{Sodium Ion Batteries}}},
  author = {Saravanan, Kuppan and Mason, Chad W. and Rudola, Ashish and Wong, Kim Hai and Balaya, Palani},
  year = {2012},
  month = nov,
  volume = {2},
  pages = {n/a--n/a},
  issn = {16146832},
  doi = {10.1002/aenm.201200803},
  abstract = {Sodium ion batteries are attractive for the rapidly emerging large-scale energy storage market for intermittent renewable resources. Currently a viable cathode material does not exist for practical non-aqueous sodium ion battery applications. Here we disclose a high performance, durable electrode material based on the 3D NASICON framework. Porous Na 3 V 2 (PO 4 ) 3 /C was synthesized using a novel solution-based approach. This material, as a cathode, is capable of delivering an energy storage capacity of {$\sim$} 400 mWh/g vs. sodium metal. Furthermore, at high current rates (10, 20 and 40 C), it displayed remarkable capacity retention. Equally impressive is the long term cycle life. Nearly 50\% of the initial capacity was retained after 30,000 charge/discharge cycles at 40 C (4.7 A/g). Notably, coulombic effi ciency was 99.68\% (average) over the course of cycling. To the best of our knowledge, the combination of high energy density, high power density and ultra long cycle life demonstrated here has never been reported before for sodium ion batteries. We believe our fi ndings will have profound implications for developing large-scale energy storage systems for renewable energy sources.},
  file = {/Users/shyue/Zotero/storage/6AE88QFZ/2012 - Saravanan et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@article{sarkarNanocrystallineMulticomponentEntropy2017,
  title = {Nanocrystalline Multicomponent Entropy Stabilised Transition Metal Oxides},
  author = {Sarkar, Abhishek and Djenadic, Ruzica and Usharani, Nandhini J. and Sanghvi, Kevin P. and Chakravadhanula, Venkata S.K. and Gandhi, Ashutosh S. and Hahn, Horst and Bhattacharya, Subramshu S.},
  year = {2017},
  month = feb,
  volume = {37},
  pages = {747--754},
  issn = {09552219},
  doi = {10.1016/j.jeurceramsoc.2016.09.018},
  abstract = {Multicomponent entropy stabilised oxides containing four and five metal elements in equiatomic amounts were successfully synthesised in nanocrystalline form by nebulised spray pyrolysis (NSP), flame spray pyrolysis (FSP) and reverse co-precipitation (RCP) techniques, demonstrating that entropy stabilisation of these recently discovered materials is independent of the synthesis method. Both 4- and 5-cationic systems, (Co,Mg,Ni,Zn)O and (Co,Cu,Mg,Ni,Zn)O, can be stabilised into a single rocksalt structure directly only using NSP, while in FSP and RCP, stabilisation can be achieved after thermal treatment. This result indicates, that in 5-cationic NSP system configurational entropy is high enough to directly stabilise single rocksalt phase at lower temperature, while higher synthesis temperature is required to compensate the lower configurational entropy in 4-cationic system. Retention of single-phase at room temperature indicates sluggish diffusion kinetics, making entropy stabilised phases quenchable.},
  file = {/Users/shyue/Zotero/storage/2P4Y5IUJ/Sarkar et al. - 2017 - Nanocrystalline multicomponent entropy stabilised .pdf},
  journal = {Journal of the European Ceramic Society},
  language = {en},
  number = {2}
}

@article{sarkerHighentropyHighhardnessMetal2018,
  title = {High-Entropy High-Hardness Metal Carbides Discovered by Entropy Descriptors},
  author = {Sarker, Pranab and Harrington, Tyler and Toher, Cormac and Oses, Corey and Samiee, Mojtaba and Maria, Jon-Paul and Brenner, Donald W. and Vecchio, Kenneth S. and Curtarolo, Stefano},
  year = {2018},
  month = dec,
  volume = {9},
  pages = {4980},
  issn = {2041-1723},
  doi = {10.1038/s41467-018-07160-7},
  file = {/Users/shyue/Zotero/storage/3C9KLFBL/Sarker et al. - 2018 - High-entropy high-hardness metal carbides discover.pdf},
  journal = {Nature Communications},
  language = {en},
  number = {1}
}

@article{sarmiento-perezOptimizedExchangeCorrelation2015,
  title = {Optimized {{Exchange}} and {{Correlation Semilocal Functional}} for the {{Calculation}} of {{Energies}} of {{Formation}}},
  author = {{Sarmiento-P{\'e}rez}, Rafael and Botti, Silvana and Marques, Miguel A.L.},
  year = {2015},
  volume = {11},
  pages = {3844--3850},
  issn = {15499626},
  doi = {10.1021/acs.jctc.5b00529},
  abstract = {We present a semiempirical exchange-correlation functional for density functional theory tailored to calculate energies of formation of solids. It has the same form of a Perdew\textendash Burke\textendash Ernzerhof functional, but three parameters have been fitted to reproduce experimental energies of formation of a representative set of binaries. The quality of the obtained functional has then been assessed for a control set of binary and ternary compounds. Our functional succeeds in reducing the error of the Perdew\textendash Burke\textendash Ernzerhof generalized gradient approximation for energies of formation by a factor of 2. Furthermore, this result is achieved preserving the quality of the optimized geometry.},
  journal = {Journal of Chemical Theory and Computation},
  number = {8},
  pmid = {26574465}
}

@article{sasakiLithiumCyclingEfficiency1997,
  title = {Lithium Cycling Efficiency of Ternary Solvent Electrolytes with Ethylene Carbonate-Dimethyl Carbonate Mixture},
  author = {Sasaki, Yukio and Hosoya, Mamoru and Handa, Minoru},
  year = {1997},
  volume = {68},
  pages = {492--496},
  file = {/Users/shyue/Zotero/storage/KKQ266X6/1997 - Sasaki, Hosoya, Handa - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {electrolytic conduct,lithium cycling efficiency,lnhium secondary batteries,organic electrolytes,vny}
}

@article{sasikumarMachineLearningVariable2019,
  title = {Machine {{Learning}} a {{Variable Charge Atomistic Model}} for {{Cu}}/{{Hf Binary Alloy Oxide Heterostructures}}},
  author = {Sasikumar, Kiran and Chan, Henry and Narayanan, Badri and Sankaranarayanan, Subramanian K.R.S.},
  year = {2019},
  month = apr,
  pages = {acs.chemmater.8b03969},
  issn = {0897-4756, 1520-5002},
  doi = {10.1021/acs.chemmater.8b03969},
  file = {/Users/shyue/Zotero/storage/8LY5VTVN/Sasikumar et al. - 2019 - Machine Learning a Variable Charge Atomistic Model.pdf},
  journal = {Chemistry of Materials},
  language = {en}
}

@article{sataMesoscopicFastIon2000,
  title = {Mesoscopic Fast Ion Conduction in Nanometre-Scale Planar Heterostructures.},
  author = {Sata, N and Eberman, K and Eberl, K and Maier, J},
  year = {2000},
  volume = {408},
  pages = {946--9},
  issn = {0028-0836},
  doi = {10.1038/35050047},
  abstract = {Ion conduction is of prime importance for solid-state reactions in ionic systems, and for devices such as high-temperature batteries and fuel cells, chemical filters and sensors. Ionic conductivity in solid electrolytes can be improved by dissolving appropriate impurities into the structure or by introducing interfaces that cause the redistribution of ions in the space-charge regions. Heterojunctions in two-phase systems should be particularly efficient at improving ionic conduction, and a qualitatively different conductivity behaviour is expected when interface spacing is comparable to or smaller than the width of the space-charge regions in comparatively large crystals. Here we report the preparation, by molecular-beam epitaxy, of defined heterolayered films composed of CaF2 and BaF2 that exhibit ionic conductivity (parallel to the interfaces) increasing proportionally with interface density\textendash for interfacial spacing greater than 50 nanometres. The results are in excellent agreement with semi-infinite space-charge calculations, assuming a redistribution of fluoride ions at the interfaces. If the spacing is reduced further, the boundary zones overlap and the predicted mesoscopic size effect is observed. At this point, the single layers lose their individuality and an artificial ionically conducting material with anomalous transport properties is generated. Our results should lead to fundamental insight into ionic contact processes and to tailored ionic conductors of potential relevance for medium-temperature applications.},
  file = {/Users/shyue/Zotero/storage/SHENCN3B/2000 - Sata et al. - Nature.pdf},
  journal = {Nature},
  number = {6815},
  pmid = {11140675}
}

@article{sathiyaSynthesisStructureElectrochemical2012,
  title = {Synthesis, {{Structure}}, and {{Electrochemical Properties}} of the {{Layered Sodium Insertion Cathode Material}}: {{NaNi1}}/{{3Mn1}}/{{3Co1}}/{{3O2}}},
  author = {Sathiya, M. and Hemalatha, K. and Ramesha, K. and Tarascon, J.-M. and Prakash, A. S.},
  year = {2012},
  volume = {24},
  pages = {1846-1853},
  doi = {dx.doi.org/10.1021/cm300466b},
  abstract = {A layered phase, NaNi1/3Mn1/3Co1/3O2 (NaNMC), isostructural to NaCoO2 has been synthesized. Stoichiometric NaNMC crystallizes in a rhombohedral R{$\overline 3$}m space group where Na is in an octahedral environment (O3-Type). Galvanostatic cycling on NaNMC vs Na cell indicated a reversible intercalation of 0.5 Na, leading to a capacity of 120 mAh{$\cdot$}g-1 in the voltage range of 2-3.75 V and indicating its possible application in Naion batteries. The electrochemically driven Na insertion/deinsertion in NaNMC is associated with several phase transitions and solid solution regimes which are studied by in situ X-ray diffraction. Sodium deinsertion in NaxNMC resulted in sequential phase transitions composed of biphasic and monophasic domains. The composition driven structural evolution in NaxNMC follows the sequence O3 {$\Rightarrow$} O1 {$\Rightarrow$} P3 {$\Rightarrow$} P1 phases with an increased `c' parameter, while the `a' parameter remains almost unchanged.},
  file = {/Users/shyue/Zotero/storage/TXVSDMJR/2012 - Sathiya et al. - Chem. Mater.pdf},
  journal = {Chem. Mater.},
  keywords = {in situ xrd,layered compounds,nanmc,sodium-ion batteries}
}

@article{satoNaExcessCationDisorderedRocksalt2017,
  title = {Na-{{Excess Cation}}-{{Disordered Rocksalt Oxide}}: {{Na}} 1.3 {{Nb}} 0.3 {{Mn}} 0.4 {{O}} 2},
  author = {Sato, Kei and Nakayama, Masanobu and Glushenkov, Alexey M. and Mukai, Takahiro and Hashimoto, Yu and Yamanaka, Keisuke and Yoshimura, Masashi and Ohta, Toshiaki and Yabuuchi, Naoaki},
  year = {2017},
  month = jun,
  volume = {29},
  pages = {5043--5047},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.7b00172},
  file = {/Users/shyue/Zotero/storage/3NPL63V3/2017 - Sato et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {12}
}

@article{sauvageStudyInsertionDeinsertion2007,
  title = {Study of the Insertion/Deinsertion Mechanism of Sodium into {{Na0}}.{{44MnO2}}.},
  author = {Sauvage, F and Laffont, L and Tarascon, J-M and Baudrin, E},
  year = {2007},
  month = apr,
  volume = {46},
  pages = {3289--94},
  issn = {0020-1669},
  doi = {10.1021/ic0700250},
  abstract = {Pure Na0.44MnO2 samples were prepared via a solid-state route by carefully tuning the synthesis conditions. Insertion/deinsertion of sodium into the well-crystallized particles leads to capacities as high as 140 mA.h/g. A potentiostatic intermittent titration technic, together with in situ X-ray diffraction measurements, enabled us to evidence the presence of six biphasic transitions within a potential range of 2-3.8 V (vs Na+/Na). The insertion process within the NaxMnO2 system is fully reversible over the 0.25 \textbackslash textless x \textbackslash textless 0.65 composition range and presents some degree of irreversibility as values of x below 0.25 are reached. Furthermore, we similarly showed that HCl treatment has a detrimental effect on these electrochemical properties because of structural and textural evolutions.},
  file = {/Users/shyue/Zotero/storage/FGRXNIIX/2007 - Sauvage et al. - Inorganic chemistry.pdf},
  journal = {Inorganic chemistry},
  number = {8},
  pmid = {17375916}
}

@article{sayerTransportPropertiesSemiconducting1972,
  title = {Transport {{Properties}} of {{Semiconducting Phosphate Glasses}}},
  author = {Sayer, M. and Mansingh, A.},
  year = {1972},
  month = dec,
  volume = {6},
  pages = {4629--4643},
  issn = {0556-2805},
  doi = {10.1103/PhysRevB.6.4629},
  abstract = {The temperature and frequency dependence of conductivity, dielectric properties, infrared absorption, and electron-paramagnetic-resonance data are presented for semiconducting phosphate glasses based on oxides of Ti, V, Mn, Fe, Co, Ni, Cu, Mo, and W. The vanadate system is examined in a range of compositions, most of the others in the composition 50 mol\% oxide. A polaronic model is shown to be generally applicable, and the variation of activation energy for conduction with type of glass and transition-metal-ion (TMI) spacing is found to dominate the magnitude of the conductivity. In particular, a strong preexponential factor containing a term of the form e-2{$\alpha$}a arising from electron tunneling is not observed. The results suggest that the theory of small polaron hopping in the adiabatic approximation may be most appropriate for phosphate glasses. Measurements of the static dielectric constant show no effects of disorder at high temperatures. Characteristic differences are noted between the infrared spectra of glasses such as V, Mo, W, and Ti and Ni, Co, Cu, and Mn, respectively, which are attributed to different structures within the glass matrix. These differences are suggested to lead to larger phonon dispersion in the latter glasses. It is found that the dependence of the properties of vanadate glasses upon composition can be described only if effects of polaron interactions are considered leading to a hopping probability of the form c(1-c)n+1, where c is the proportion of TMIs in a reduced state and n is the number of sites surrounding the polaron at which strong interactions occur. Reasonable agreement with experiment is obtained on this basis for the change in electrical properties with the value of c.},
  file = {/Users/shyue/Zotero/storage/6NZG3DV6/1972 - Sayer, Mansingh - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {12}
}

@article{scemamaQuantumMonteCarlo2013,
  title = {Quantum Monte Carlo for Large Chemical Systems: {{Implementing}} Efficient Strategies for Petascale Platforms and Beyond},
  author = {Scemama, Anthony and Caffarel, Michel and Oseret, Emmanuel and Jalby, William},
  year = {2013},
  month = jan,
  pages = {n/a--n/a},
  issn = {01928651},
  doi = {10.1002/jcc.23216},
  abstract = {Various strategies to implement efficiently quantum Monte Carlo (QMC) simulations for large chemical systems are presented. These include: (i) the introduction of an efficient algorithm to calculate the computationally expensive Slater matrices. This novel scheme is based on the use of the highly localized character of atomic Gaussian basis functions (not the molecular orbitals as usually done), (ii) the possibility of keeping the memory footprint minimal, (iii) the important enhancement of single-core performance when efficient optimization tools are used, and (iv) the definition of a universal, dynamic, fault-tolerant, and load-balanced framework adapted to all kinds of computational platforms (massively parallel machines, clusters, or distributed grids). These strategies have been implemented in the QMC{$\frac{1}{4}$}Chem code developed at Toulouse and illustrated with numerical applications on small peptides of increasing sizes (158, 434, 1056, and 1731 electrons). Using 10\textendash 80 k computing cores of the Curie machine (GENCI-TGCC-CEA, France), QMC{$\frac{1}{4}$}Chem has been shown to be capable of running at the petascale level, thus demonstrating that for this machine a large part of the peak performance can be achieved. Implementation of large-scale QMC simulations for future exascale platforms with a comparable level of efficiency is expected to be feasible.},
  file = {/Users/shyue/Zotero/storage/9Y62L5PT/2013 - Scemama et al. - Journal of Computational Chemistry.pdf},
  journal = {Journal of Computational Chemistry}
}

@article{scherlisPStackingChargedThiophene2004,
  title = {{$\pi$}-{{Stacking}} in {{Charged Thiophene Oligomers}}},
  author = {Scherlis, DA and Marzari, N},
  year = {2004},
  month = mar,
  volume = {108},
  pages = {17791--17795},
  issn = {1474-547X},
  doi = {10.1016/S0140-6736(09)60637-1},
  file = {/Users/shyue/Zotero/storage/DJ36GF3W/2004 - Scherlis, Marzari - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  keywords = {21st Century,Australia,Government Agencies,History,Legislation as Topic,Legislation as Topic: trends},
  pmid = {19328990}
}

@article{scherlisStackingOligoPolythiophene2006,
  title = {Stacking of Oligo- and Polythiophene Cations in Solution: Surface Tension and Dielectric Saturation.},
  author = {Scherlis, Dami{\'a}n A and Fattebert, Jean-Luc and Marzari, Nicola},
  year = {2006},
  month = may,
  volume = {124},
  pages = {194902},
  issn = {0021-9606},
  doi = {10.1063/1.2198811},
  abstract = {The stacking of positively charged (or doped) terthiophene oligomers and quaterthiophene polymers in solution is investigated applying a recently developed unified electrostatic and cavitation model for first-principles calculations in a continuum solvent. The thermodynamic and structural patterns of the dimerization are explored in different solvents, and the distinctive roles of polarity and surface tension are characterized and analyzed. Interestingly, we discover a saturation in the stabilization effect of the dielectric screening that takes place at rather small values of epsilon(0). Moreover, we address the interactions in trimers of terthiophene cations, with the aim of generalizing the results obtained for the dimers to the case of higher-order stacks and nanoaggregates.},
  file = {/Users/shyue/Zotero/storage/APYLYYFP/2006 - Scherlis, Fattebert, Marzari - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  pmid = {16729839}
}

@article{scherlisUnifiedElectrostaticCavitation2006,
  title = {A Unified Electrostatic and Cavitation Model for First-Principles Molecular Dynamics in Solution},
  author = {Scherlis, D A and Fattebert, J L and Gygi, F and Cococcioni, M and Marzari, N},
  year = {2006},
  month = feb,
  volume = {124},
  pages = {74103},
  issn = {0021-9606},
  doi = {10.1063/1.2168456},
  abstract = {The electrostatic continuum solvent model developed by \{[\}Fattebert and Gygi J. Comput. Chem. 23, 662 (2002); Int. J. Quantum Chem. 93, 139 (2003)] is combined with a first-principles formulation of the cavitation energy based on a natural quantum-mechanical definition for the surface of a solute. Despite its simplicity, the cavitation contribution calculated by this approach is found to be in remarkable agreement with that obtained by more complex algorithms relying on a large set of parameters. Our model allows for very efficient Car-Parrinello simulations of finite or extended systems in solution and demonstrates a level of accuracy as good as that of established quantum-chemistry continuum solvent methods. We apply this approach to the study of tetracyanoethylene dimers in dichloromethane, providing valuable structural and dynamical insights on the dimerization phenomenon. (c) 2006 American Institute of Physics.},
  file = {/Users/shyue/Zotero/storage/G29I3A7I/2006 - Scherlis et al. - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  pmid = {16497026}
}

@article{schirmerBulkPhotovoltaicEffect2011,
  title = {Bulk Photovoltaic Effect of {{LiNbO}}\_\{3\}:{{Fe}} and Its Small-Polaron-Based Microscopic Interpretation},
  author = {Schirmer, O. and Imlau, M. and Merschjann, C.},
  year = {2011},
  month = apr,
  volume = {83},
  pages = {1--13},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.83.165106},
  abstract = {Based on recent experimental evidence on the electronic and optical properties of Fe2+ Li andNb4+ Nb in LiNbO3:Fe, both strongly determined by their small polaron character, a microscopic model is presented accounting for the main features of the bulk photovoltaic effect (BPVE) in this material. The relative sizes of the components of the photovoltaic tensor are explained on an atomic basis. Optical small polaron transfer from Fe2+ Li to Nb5+ Nb conduction band states and the subsequent coherent bandlike electron transport, terminated by the formation of Nb4+ Nb free small polarons within about 10-13 s, characterize the first steps of the BPVE. These free polarons, transported by thermally activated incoherent hopping, are then trapped by deeper defects such as Nb5+ Li and Fe3+ Li impurities. The model allows us to explain the strong increase of the ionization probability of Fe2+ Li and the coherent transport length with photon energy. The low mobility of the Nb4+ Nb conduction polarons appears to be the reason for the high open-circuit photovoltaic fields attainable in LiNbO3.},
  file = {/Users/shyue/Zotero/storage/SUHEDNYQ/2011 - Schirmer, Imlau, Merschjann - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {16}
}

@book{schlaferBasicPrinciplesLigand1969,
  title = {Basic {{Principles}} of {{Ligand Field Theory}}},
  author = {Schl{\"a}fer, H. L. and Gliemann, G.},
  year = {1969},
  publisher = {{Wiley-Interscience}},
  address = {{New York}}
}

@article{schlesingerThermodynamicPropertiesPhosphorus2002,
  title = {The Thermodynamic Properties of Phosphorus and Solid Binary Phosphides.},
  author = {Schlesinger, Mark E},
  year = {2002},
  month = nov,
  volume = {102},
  pages = {4267--301},
  issn = {0009-2665},
  file = {/Users/shyue/Zotero/storage/8VW5FUQS/2002 - Schlesinger - Chemical reviews.pdf},
  journal = {Chemical reviews},
  number = {11},
  pmid = {12428990}
}

@article{schmidtCrystalStructureLuminescence2017,
  title = {Crystal {{Structure}} and {{Luminescence Investigations}} of the {{Nitridomagnesoaluminates Mg}} 3 {{Al}} n {{N}} n +2 with n = 1, 2, 3},
  author = {Schmidt, Robert and Str{\"o}bele, Markus and Eichele, Klaus and Meyer, Hans-J{\"u}rgen},
  year = {2017},
  month = may,
  volume = {2017},
  pages = {2727--2735},
  issn = {14341948},
  doi = {10.1002/ejic.201700255},
  file = {/Users/shyue/Zotero/storage/QWTZHTEU/2017 - Schmidt et al. - European Journal of Inorganic Chemistry.pdf},
  journal = {European Journal of Inorganic Chemistry},
  number = {20}
}

@article{schmidtFutureCostElectrical2017,
  title = {The Future Cost of Electrical Energy Storage Based on Experience Rates},
  author = {Schmidt, Oliver and Hawkes, Adam and Gambhir, Ajay and Staffell, Iain},
  year = {2017},
  month = jul,
  volume = {6},
  pages = {17110},
  issn = {2058-7546},
  doi = {10.1038/nenergy.2017.110},
  file = {/Users/shyue/Zotero/storage/MDT67CNI/2017 - Schmidt et al. - Nature Energy.pdf},
  journal = {Nature Energy},
  number = {July}
}

@article{schmidtPredictingThermodynamicStability2017,
  title = {Predicting the {{Thermodynamic Stability}} of {{Solids Combining Density Functional Theory}} and {{Machine Learning}}},
  author = {Schmidt, Jonathan and Shi, Jingming and Borlido, Pedro and Chen, Liming and Botti, Silvana and Marques, Miguel A.L.},
  year = {2017},
  volume = {29},
  pages = {5090--5103},
  issn = {15205002},
  doi = {10.1021/acs.chemmater.7b00156},
  abstract = {We perform a large scale benchmark of machine learning methods for the prediction of the thermodynamic stability of solids. We start by constructing a data set that comprises density functional theory calculations of around 250\$\textbackslash backslash\$,000 cubic perovskite systems. This includes all possible perovskite and anti-perovskite crystals that can be generated with elements from hydrogen to bismuth, and neglecting rare gases and lanthanides. Incidentally, these calculations already reveal a large number of systems (around 500) that are thermodynamically stable, but that are not present in crystal structure databases. Moreover, some of these phases have unconventional compositions and define completely new families of perovskites. This data set is then used to train and test a series of machine learning algorithms to predict the energy distance to the convex hull of stability. In particular, we study the performance of ridge regression, random forests, extremely randomized trees (including adaptive boosting), and neural ...},
  file = {/Users/shyue/Zotero/storage/ACKSCTV8/2017 - Schmidt et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {12}
}

@article{schmidtSmallChangeGreat2015,
  title = {Small {{Change}}\textemdash{{Great Effect}}: {{Steep Increase}} of {{Li Ion Dynamics}} in {{Li}} 4 {{Ti}} 5 {{O}} 12 at the {{Early Stages}} of {{Chemical Li Insertion}}},
  author = {Schmidt, Walter and Bottke, Patrick and Sternad, Michael and Gollob, Peter and Hennige, Volker and Wilkening, Martin},
  year = {2015},
  month = mar,
  volume = {27},
  pages = {1740--1750},
  issn = {0897-4756},
  doi = {10.1021/cm504564k},
  file = {/Users/shyue/Zotero/storage/W43XUCQZ/2015 - Schmidt et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {5}
}

@article{schmiechenNitridomagnesosilicateBaMg2015,
  title = {Nitridomagnesosilicate {{Ba}}[{{Mg}} 3 {{SiN}} 4 ]:{{Eu}} 2+ and {{Structure}}\textendash{{Property Relations}} of {{Similar Narrow}}-{{Band Red Nitride Phosphors}}},
  author = {Schmiechen, Sebastian and Strobel, Philipp and Hecht, Cora and Reith, Thomas and Siegert, Markus and Schmidt, Peter J. and Huppertz, Petra and Wiechert, Detlef and Schnick, Wolfgang},
  year = {2015},
  month = mar,
  volume = {27},
  pages = {1780--1785},
  issn = {0897-4756},
  doi = {10.1021/cm504604d},
  file = {/Users/shyue/Zotero/storage/FARFFYDE/2015 - Schmiechen et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {5}
}

@article{schnellCalculatingThermodynamicProperties2011,
  title = {Calculating Thermodynamic Properties from Fluctuations at Small Scales},
  author = {Schnell, Sondre K. and Liu, Xin and Simon, Jean Marc and Bardow, Andr{\'e} and Bedeaux, Dick and Vlugt, Thijs J.H. and Kjelstrup, Signe},
  year = {2011},
  volume = {115},
  pages = {10911--10918},
  issn = {15205207},
  doi = {10.1021/jp204347p},
  abstract = {We show how density and energy fluctuations of small nonperiodic systems embedded in a reservoir can be used to determine macroscopic thermodynamic properties like the enthalpy density and the thermodynamic correction factor. For mixtures, the same formalism leads to a very convenient method to obtain so-called total correlation function integrals, also often referred to as Kirkwood-Buff integrals. Using finite size scaling, the properties obtained for small systems can be extrapolated to the macroscopic system limit provided that the system is sufficiently far from the critical point. As derived in our previous work (Chem. Phys. Lett. 2011, 504, 199-201), the finite size scaling is significant and depends on 1/L, where L is the length of the small system in one dimension. By considering a reservoir with an ensemble of embedded small systems, we can use the scaling arising from surface effects to determine properties for macroscopic systems by extrapolation. We demonstrate this method for the WCA and LJ fluids, as well a for a heterogeneous system, i.e., argon adsorbed in silicalite-1 zeolite.},
  file = {/Users/shyue/Zotero/storage/VAP55JUQ/2011 - Schnell et al. - Journal of Physical Chemistry B(2).pdf},
  journal = {Journal of Physical Chemistry B},
  number = {37},
  pmid = {21838274}
}

@article{schonBioDerivedPolymersSustainable2016,
  title = {Bio-{{Derived Polymers}} for {{Sustainable Lithium}}-{{Ion Batteries}}},
  author = {Schon, Tyler B. and Tilley, Andrew J. and Bridges, Colin R. and Miltenburg, Mark B. and Seferos, Dwight S.},
  year = {2016},
  month = oct,
  volume = {26},
  pages = {6896--6903},
  issn = {1616301X},
  doi = {10.1002/adfm.201602114},
  file = {/Users/shyue/Zotero/storage/A2TZX7MT/Schon et al. - 2016 - Bio-Derived Polymers for Sustainable Lithium-Ion B.pdf},
  journal = {Advanced Functional Materials},
  language = {en},
  number = {38}
}

@article{schonPredictionDeterminationValidation2009,
  title = {Prediction, Determination and Validation of Phase Diagrams via the Global Study of Energy Landscapes},
  author = {Sch{\"o}n, JC and Jansen, M},
  year = {2009},
  volume = {100},
  pages = {135},
  journal = {International journal for Materials Research}
}

@article{schroderWaterinducedAcceleratedIon2000,
  title = {Water-Induced Accelerated Ion Diffusion: Voltammetric Studies in 1-Methyl-3-[2,6-({{S}})-Dimethylocten-2-Yl]Imidazolium Tetrafluoroborate, 1-Butyl-3-Methylimidazolium Tetrafluoroborate and Hexafluorophosphate Ionic Liquids},
  author = {Schr{\"o}der, U and Wadhawan, JD and Compton, RG and Marken, F and Suarez, PAZ and Consorti, CS and {de Souza}, RF and Dupont, J},
  year = {2000},
  volume = {24},
  pages = {1009--1015},
  journal = {New Journal of Chemistry}
}

@article{schuchComputationalComplexityInteracting2009,
  title = {Computational Complexity of Interacting Electrons and Fundamental Limitations of Density Functional Theory},
  author = {Schuch, Norbert and Verstraete, Frank},
  year = {2009},
  month = aug,
  volume = {5},
  pages = {732--735},
  issn = {1745-2473},
  doi = {10.1038/nphys1370},
  file = {/Users/shyue/Zotero/storage/U3R8ANXY/2009 - Schuch, Verstraete - Nature Physics.pdf},
  journal = {Nature Physics},
  number = {10}
}

@article{schuldExperimentalStudiesWork2018,
  title = {Experimental {{Studies}} on {{Work Functions}} of {{Li}} + {{Ions}} and {{Electrons}} in the {{Battery Electrode Material LiCoO}} 2 : {{A Thermodynamic Cycle Combining Ionic}} and {{Electronic Structure}}},
  author = {Schuld, Stephan and Hausbrand, Ren{\'e} and Fingerle, Mathias and Jaegermann, Wolfram and Weitzel, Karl-Michael},
  year = {2018},
  month = jun,
  volume = {8},
  pages = {1703411},
  issn = {16146832},
  doi = {10.1002/aenm.201703411},
  file = {/Users/shyue/Zotero/storage/P4AQ86AW/2018 - Schuld et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials},
  number = {18}
}

@article{schulzTailoringElectronTransferBarriers2014,
  title = {Tailoring {{Electron}}-{{Transfer Barriers}} for {{Zinc Oxide}}/{{C}} 60 {{Fullerene Interfaces}}},
  author = {Schulz, Philip and Kelly, Leah L. and Winget, Paul and Li, Hong and Kim, Hyungchul and Ndione, Paul F. and Sigdel, Ajaya K. and Berry, Joseph J. and Graham, Samuel and Br{\'e}das, Jean-Luc and Kahn, Antoine and a. Monti, Oliver L.},
  year = {2014},
  month = sep,
  pages = {n/a--n/a},
  issn = {1616301X},
  doi = {10.1002/adfm.201401794},
  file = {/Users/shyue/Zotero/storage/ZR6S7GDE/2014 - Schulz et al. - Advanced Functional Materials.pdf},
  journal = {Advanced Functional Materials}
}

@article{schumanSurveyNeuromorphicComputingMay,
  title = {A {{Survey}} of {{Neuromorphic Computing}} and {{Neural Networks}} in {{Hardware}}},
  author = {Schuman, Catherine D. and Potok, Thomas E. and Patton, Robert M. and Birdwell, J. Douglas and Dean, Mark E. and Rose, Garrett S. and Plank, James S.},
  year = {May},
  issn = {09252312},
  abstract = {Neuromorphic computing has come to refer to a variety of brain-inspired computers, devices, and models that contrast the pervasive von Neumann computer architecture. This biologically inspired approach has created highly connected synthetic neurons and synapses that can be used to model neuroscience theories as well as solve challenging machine learning problems. The promise of the technology is to create a brain-like ability to learn and adapt, but the technical challenges are significant, starting with an accurate neuroscience model of how the brain works, to finding materials and engineering breakthroughs to build devices to support these models, to creating a programming framework so the systems can learn, to creating applications with brain-like capabilities. In this work, we provide a comprehensive survey of the research and motivations for neuromorphic computing over its history. We begin with a 35-year review of the motivations and drivers of neuromorphic computing, then look at the major research areas of the field, which we define as neuro-inspired models, algorithms and learning approaches, hardware and devices, supporting systems, and finally applications. We conclude with a broad discussion on the major research topics that need to be addressed in the coming years to see the promise of neuromorphic computing fulfilled. The goals of this work are to provide an exhaustive review of the research conducted in neuromorphic computing since the inception of the term, and to motivate further work by illuminating gaps in the field where new research is needed.},
  file = {/Users/shyue/Zotero/storage/ZLXATU95/Unknown - Schuman et al. - Unknown.pdf}
}

@article{schusterReassessmentBinaryAluminumTitanium2006,
  title = {Reassessment of the Binary {{Aluminum}}-{{Titanium}} Phase Diagram},
  author = {Schuster, Julius C. and Palm, Martin},
  year = {2006},
  month = jun,
  volume = {27},
  pages = {255--277},
  issn = {1547-7037, 1863-7345},
  doi = {10.1361/154770306X109809},
  file = {/Users/shyue/Zotero/storage/MGGXQ5SQ/Schuster and Palm - 2006 - Reassessment of the binary Aluminum-Titanium phase.pdf},
  journal = {Journal of Phase Equilibria and Diffusion},
  language = {en},
  number = {3}
}

@article{schwarzeBandStructureEngineering2016,
  title = {Band Structure Engineering in Organic Semiconductors},
  author = {Schwarze, M. and Tress, W. and Beyer, B. and Gao, F. and Scholz, R. and Poelking, C. and Ortstein, K. and Gunther, A. A. and Kasemann, D. and Andrienko, D. and Leo, K.},
  year = {2016},
  month = jun,
  volume = {352},
  pages = {1446--1449},
  issn = {0036-8075},
  doi = {10.1126/science.aaf0590},
  file = {/Users/shyue/Zotero/storage/5YAGYSFP/2016 - Schwarze et al. - Science.pdf},
  journal = {Science},
  number = {6292}
}

@article{schwendtStraininducedEffectsDielectric2012,
  title = {Strain-Induced Effects on the Dielectric Constant for Thin, Crystalline Rare Earth Oxides on Silicon},
  author = {Schwendt, D. and Osten, H. J. and Shekhter, P. and Eizenberg, M.},
  year = {2012},
  month = jun,
  volume = {100},
  pages = {232905},
  issn = {0003-6951},
  doi = {10.1063/1.4727893},
  abstract = {Thin epitaxial rare earth oxide layers on Si exhibit K values that are much larger than the known bulk values. We investigate the thickness dependence of that enhancement effect for epitaxial Gd2O3 on Si(111). Controlling the oxide composition in ternary (Gd1-xNdx)2O3thin films enables us to tune the lattice mismatch to silicon and thus the K values of the dielectric layer from 13 (close to the bulk value) up to 20. We show that simple tetragonal distortion of the cubic lattice is not sufficient to explain the enhancement in K. Therefore, we propose more severe strain induced structural phase deformations.},
  file = {/Users/shyue/Zotero/storage/E2BZYUH8/2012 - Schwendt et al. - Applied Physics Letters.pdf},
  journal = {Applied Physics Letters},
  number = {23}
}

@article{scottHarmonicVibrationalFrequencies1996,
  title = {Harmonic {{Vibrational Frequencies}}: {{An Evaluation}} of {{Hartree}}-{{Fock}}, {{M\o ller}}-{{Plesset}}, {{Quadratic Configuration Interaction}}, {{Density Functional Theory}}, and {{Semiempirical Scale Factors}}},
  author = {Scott, Anthony P. and Radom, Leo},
  year = {1996},
  month = jan,
  volume = {100},
  pages = {16502--16513},
  issn = {0022-3654},
  doi = {10.1021/jp960976r},
  file = {/Users/shyue/Zotero/storage/A4B9WHI9/1996 - Scott, Radom - Journal of Physical Chemistry.pdf},
  journal = {Journal of Physical Chemistry},
  number = {41}
}

@article{scovazzoGasSeparationsUsing2004,
  title = {Gas Separations Using Non-Hexafluorophosphate [{{PF6}}]- Anion Supported Ionic Liquid Membranes},
  author = {Scovazzo, P and Kieft, J and Finan, D and Koval, C and Dubois, D and Noble, R},
  year = {2004},
  volume = {238},
  pages = {57--63},
  issn = {03767388},
  doi = {10.1016/j.memsci.2004.02.033},
  file = {/Users/shyue/Zotero/storage/W5KAYSA2/2004 - Scovazzo et al. - Journal of Membrane Science.pdf},
  journal = {Journal of Membrane Science},
  keywords = {gas separations,liquid membranes},
  number = {1-2}
}

@article{scovazzoRegularSolutionTheory2004,
  title = {Regular Solution Theory and {{CO}} 2 -Gas Solubility in Room Temperature Ionic Liquids},
  author = {Scovazzo, P and Camper, D and Kieft, J and Poshusta, J and Koval, C},
  year = {2004},
  volume = {43},
  pages = {6855--6860},
  file = {/Users/shyue/Zotero/storage/PGN9A328/2004 - Scovazzo et al. - Ind. Eng. Chem. Res.pdf},
  journal = {Ind. Eng. Chem. Res.}
}

@article{scrosatiLithiumBatteriesStatus2010,
  title = {Lithium Batteries: {{Status}}, Prospects and Future},
  author = {Scrosati, Bruno and Garche, J{\"u}rgen},
  year = {2010},
  volume = {195},
  pages = {2419--2430},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2009.11.048},
  file = {/Users/shyue/Zotero/storage/DKYRE7TG/2010 - Scrosati, Garche - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  number = {9}
}

@article{searsDebyeWallerFactor1991,
  title = {Debye\textendash{{Waller}} Factor for Elemental Crystals},
  author = {Sears, V. F. and a. Shelley, S.},
  year = {1991},
  month = jul,
  volume = {47},
  pages = {441--446},
  issn = {01087673},
  doi = {10.1107/S0108767391002970},
  file = {/Users/shyue/Zotero/storage/MZTZ9NUL/1991 - Sears, Shelley - Acta Crystallographica Section A Foundations of Crystallography.pdf},
  journal = {Acta Crystallographica Section A Foundations of Crystallography},
  number = {4}
}

@article{sebastianNormalstateNodalElectronic2014,
  title = {Normal-State Nodal Electronic Structure in Underdoped High-{{Tc}} Copper Oxides.},
  author = {Sebastian, Suchitra E and Harrison, N and Balakirev, F F and Altarawneh, M M and a Goddard, P and Liang, Ruixing and a Bonn, D and Hardy, W N and Lonzarich, G G},
  year = {2014},
  month = jun,
  issn = {1476-4687},
  doi = {10.1038/nature13326},
  abstract = {An outstanding problem in the field of high-transition-temperature (high-Tc) superconductivity is the identification of the normal state out of which superconductivity emerges in the mysterious underdoped regime. The normal state uncomplicated by thermal fluctuations can be studied using applied magnetic fields that are sufficiently strong to suppress long-range superconductivity at low temperatures. Proposals in which the normal ground state is characterized by small Fermi surface pockets that exist in the absence of symmetry breaking have been superseded by models based on the existence of a superlattice that breaks the translational symmetry of the underlying lattice. Recently, a charge superlattice model that positions a small electron-like Fermi pocket in the vicinity of the nodes (where the superconducting gap is minimum) has been proposed as a replacement for the prevalent superlattice models that position the Fermi pocket in the vicinity of the pseudogap at the antinodes (where the superconducting gap is maximum). Although some ingredients of symmetry breaking have been recently revealed by crystallographic studies, their relevance to the electronic structure remains unresolved. Here we report angle-resolved quantum oscillation measurements in the underdoped copper oxide YBa2Cu3O6 + x. These measurements reveal a normal ground state comprising electron-like Fermi surface pockets located in the vicinity of the nodes, and also point to an underlying superlattice structure of low frequency and long wavelength with features in common with the charge order identified recently by complementary spectroscopic techniques.},
  file = {/Users/shyue/Zotero/storage/6M4WMS36/2014 - Sebastian et al. - Nature.pdf},
  journal = {Nature},
  pmid = {24930767}
}

@article{sehCombiningTheoryExperiment2017,
  title = {Combining Theory and Experiment in Electrocatalysis: {{Insights}} into Materials Design},
  shorttitle = {Combining Theory and Experiment in Electrocatalysis},
  author = {Seh, Zhi Wei and Kibsgaard, Jakob and Dickens, Colin F. and Chorkendorff, Ib and N{\o}rskov, Jens K. and Jaramillo, Thomas F.},
  year = {2017},
  month = jan,
  volume = {355},
  pages = {eaad4998},
  issn = {0036-8075, 1095-9203},
  doi = {10.1126/science.aad4998},
  file = {/Users/shyue/Zotero/storage/PZ9786KJ/Seh et al. - 2017 - Combining theory and experiment in electrocatalysi.pdf},
  journal = {Science},
  language = {en},
  number = {6321}
}

@article{seijoLargeSplittings4f2014,
  title = {Large Splittings of the 4f Shell of {{Ce3}}+ in Garnets},
  author = {Seijo, Luis and Barandiar{\'a}n, Zoila},
  year = {2014},
  volume = {16},
  pages = {3830},
  issn = {1463-9076},
  doi = {10.1039/c3cp53549e},
  abstract = {Ab initio embedded cluster calculations on Ce(3+)-doped Y3Al5O12, Lu3Al5O12, Gd3Al5O12, Y3Ga5O12, Lu3Ga5O12, and Gd3Ga5O12, which do not make use of any adjustable parameter, support recent assignments of the seventh 4f level of Ce(3+) in garnets [Przybyli\'nska et al., Appl. Phys. Lett., 2013, 102, 241112] and that the splitting of the 4f shell of Ce(3+) in these materials is slightly smaller than 4000 cm(-1) and much larger than the 2000-2500 cm(-1) commonly assumed in analyses of 5d \textrightarrow{} 4f emission bands. Why this wrong assumption has been working well so far is explained by the fact that the intensity of the emission to the seventh level of the 4f(1) configuration is found to be only one hundredth of the integrated intensity of the emissions to the other six levels, which group themselves into two sets of three individual levels separated by 2000-2500 cm(-1). The effective field splitting and the spin-orbit coupling splitting are found to be of the same size. From a strong field coupling point of view, the first six levels result from the interactions between (2)T2u and (2)T1u cubic levels and the higher, isolated seventh level comes directly from the cubic (2)A2u. From a weak field coupling point of view, the first three levels result from the splitting of (2)F5/2, the second three levels from the splitting of (2)F7/2 and the seventh level from a strong, cubic field driven interaction between (2)F7/2 and (2)F5/2 components [Herrmann et al., J. Appl. Phys., 1966, 37, 1312].},
  journal = {Physical Chemistry Chemical Physics},
  number = {8},
  pmid = {24435563}
}

@article{seinoSulphideLithiumSuper2014,
  title = {A Sulphide Lithium Super Ion Conductor Is Superior to Liquid Ion Conductors for Use in Rechargeable Batteries},
  author = {Seino, Yoshikatsu and Ota, Tsuyoshi and Takada, Kazunori and Hayashi, Akitoshi and Tatsumisago, Masahiro},
  year = {2014},
  volume = {7},
  pages = {627--631},
  issn = {1754-5692},
  doi = {10.1039/C3EE41655K},
  abstract = {We report that a heat-treated Li2S\textendash P2S5 glass-ceramic conductor has an extremely high ionic conductivity of 1.7 102 S cm1 and the lowest conduction activation energy of 17 kJ mol1 at room temperature among lithium-ion conductors reported to date. The optimum conditions of the heat treatment reduce the grain boundary resistance, and the influence of voids, to increase the Li+ ionic conductivity of the solid electrolyte so that it is greater than the conductivities of liquid electrolytes, when the transport number of lithium ions in the inorganic electrolyte is unity.},
  file = {/Users/shyue/Zotero/storage/4YR7FS8M/2014 - Seino et al. - Energy Environ. Sci.pdf},
  journal = {Energy Environ. Sci.},
  number = {2}
}

@article{seitaHighthroughputTechniqueDetermining2016,
  title = {A High-Throughput Technique for Determining Grain Boundary Character Non-Destructively in Microstructures with through-Thickness Grains},
  author = {Seita, Matteo and Volpi, Marco and Patala, Srikanth and McCue, Ian and Schuh, Christopher A and Diamanti, Maria Vittoria and Erlebacher, Jonah and Demkowicz, Michael J},
  year = {2016},
  volume = {2},
  pages = {16016},
  issn = {2057-3960},
  doi = {10.1038/npjcompumats.2016.16},
  file = {/Users/shyue/Zotero/storage/Y38HMQ3P/2016 - Seita et al. - npj Computational Materials.pdf},
  journal = {npj Computational Materials},
  number = {May}
}

@article{sekiCompatibilityNMethylNpropylpyrrolidiniumCation2008,
  title = {Compatibility of {{N}}-{{Methyl}}-{{N}}-Propylpyrrolidinium {{Cation Room}}-{{Temperature Ionic Liquid Electrolytes}} and {{Graphite Electrodes}}},
  author = {Seki, S and Kobayashi, Y and Miyashiro, H and Ohno, Y and Mita, Y and Terada, N and Charest, P and Guerfi, A and Zaghib, K},
  year = {2008},
  volume = {112},
  pages = {16708--16713},
  doi = {10.1021/jp805403e},
  file = {/Users/shyue/Zotero/storage/92N7FBRF/2008 - Seki et al. - Journal of Physical Chemistry C.pdf},
  journal = {Journal of Physical Chemistry C}
}

@article{sekiEffectsAlkylChain2007,
  title = {Effects of {{Alkyl Chain}} in {{Imidazolium}}-{{Type Room}}-{{Temperature Ionic Liquids}} as {{Lithium Secondary Battery Electrolytes}}},
  author = {Seki, Shiro and Mita, Yuichi and Tokuda, Hiroyuki and Ohno, Yasutaka and Kobayashi, Yo and Usami, Akira and Watanabe, Masayoshi and Terada, Nobuyuki and Miyashiro, Hajime},
  year = {2007},
  volume = {10},
  pages = {237--240},
  doi = {10.1149/1.2768168},
  file = {/Users/shyue/Zotero/storage/D5QWRAAM/2007 - Seki et al. - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {10}
}

@article{sekiImidazoliumBasedRoomTemperatureIonic2007,
  title = {Imidazolium-{{Based Room}}-{{Temperature Ionic Liquid}} for {{Lithium Secondary Batteries}}},
  author = {Seki, S and Ohno, Y and Kobayashi, Y and Miyashiro, H and Usami, Akira and Mita, Yuichi and Tokuda, Hiroyuki and Watanabe, Masayoshi and Hayamizu, Kikuko and Tsuzuki, Seiji and Hattori, Mineyuki and Terada, Nobuyuki},
  year = {2007},
  volume = {154},
  pages = {A173--A177},
  doi = {10.1149/1.2426871},
  file = {/Users/shyue/Zotero/storage/PXDVDHTS/2007 - Seki et al. - Journal of the Electrochemical Society.pdf},
  journal = {Journal of the Electrochemical Society},
  number = {3}
}

@article{sekiQuaternaryAmmoniumRoomTemperature2008,
  title = {Quaternary {{Ammonium Room}}-{{Temperature Ionic Liquid}}/{{Lithium Salt Binary Electrolytes}}: {{Electrochemical Study}}},
  author = {Seki, Shiro and Ohno, Yasutaka and Miyashiro, Hajime and Kobayashi, Yo and Usami, Akira and Mita, Yuichi and Terada, Nobuyuki and Hayamizu, Kikuko and Tsuzuki, Seiji and Watanabe, Masayoshi},
  year = {2008},
  volume = {155},
  pages = {421--427},
  doi = {10.1149/1.2899014},
  file = {/Users/shyue/Zotero/storage/SK74F3PD/2008 - Seki et al. - Journal of the Electrochemical Society.pdf},
  journal = {Journal of the Electrochemical Society},
  number = {6}
}

@article{sekoFirstprinciplesInteratomicPotentials2015,
  title = {First-Principles Interatomic Potentials for Ten Elemental Metals via Compressed Sensing},
  author = {Seko, Atsuto and Takahashi, Akira and Tanaka, Isao},
  year = {2015},
  volume = {92},
  pages = {1--10},
  issn = {1550235X},
  doi = {10.1103/PhysRevB.92.054113},
  abstract = {Interatomic potentials have been widely used in atomistic simulations such as molecular dynamics. Recently, frameworks to construct accurate interatomic potentials that combine a systematic set of density functional theory (DFT) calculations with machine learning techniques have been proposed. One of these methods is to use compressed sensing to derive a sparse representation for the interatomic potential. This facilitates the control of the accuracy of interatomic potentials. In this study, we demonstrate the applicability of compressed sensing to deriving the interatomic potential of ten elemental metals, namely, Ag, Al, Au, Ca, Cu, Ga, In, K, Li and Zn. For each elemental metal, the interatomic potential is obtained from DFT calculations using elastic net regression. The interatomic potentials are found to have prediction errors of less than 3.5 meV/atom, 0.03 eV/\$\textbackslash backslash\$AA\$\textbackslash backslash\$ and 0.15 GPa for the energy, force and the stress tensor, respectively, which enable the accurate prediction of physical properties such as lattice constants and the phonon dispersion relationship.},
  file = {/Users/shyue/Zotero/storage/266YW5F5/2015 - Seko, Takahashi, Tanaka - Physical Review B - Condensed Matter and Materials Physics.pdf},
  journal = {Physical Review B - Condensed Matter and Materials Physics},
  number = {5}
}

@article{sekoMachineLearningPotentials2020,
  title = {Machine Learning Potentials for Multicomponent Systems: {{The Ti}}-{{Al}} Binary System},
  shorttitle = {Machine Learning Potentials for Multicomponent Systems},
  author = {Seko, Atsuto},
  year = {2020},
  month = aug,
  abstract = {Machine learning potentials (MLPs) are becoming powerful tools for performing accurate atomistic simulations and crystal structure optimizations. An approach to developing MLPs employs a systematic set of polynomial invariants including high-order ones to represent the neighboring atomic density. In this study, a formulation of the polynomial invariants is extended to the case of multicomponent systems. The extended formulation is more complex than the formulation for elemental systems. This study also shows its application to Ti-Al binary system. As a result, an MLP with the lowest error and MLPs with high computational cost performance are selected from the many MLPs developed systematically. The predictive powers of the developed MLPs for many properties, such as the formation energy, elastic constants, thermodynamic properties, and mechanical properties, are examined. The MLPs exhibit high predictive power for the properties in a wide variety of ordered structures. The present scheme should be systematically applicable to other multicomponent systems.},
  archivePrefix = {arXiv},
  eprint = {2008.09750},
  eprinttype = {arxiv},
  file = {/Users/shyue/Zotero/storage/TJJRPRF6/Seko - 2020 - Machine learning potentials for multicomponent sys.pdf},
  journal = {arXiv:2008.09750 [cond-mat, physics:physics]},
  keywords = {Condensed Matter - Materials Science,Physics - Chemical Physics,Physics - Computational Physics},
  language = {en},
  primaryClass = {cond-mat, physics:physics}
}

@article{sekoPredictionLowThermalConductivityCompounds2015,
  title = {Prediction of {{Low}}-{{Thermal}}-{{Conductivity Compounds}} with {{First}}-{{Principles Anharmonic Lattice}}-{{Dynamics Calculations}} and {{Bayesian Optimization}}},
  author = {Seko, Atsuto and Togo, Atsushi and Hayashi, Hiroyuki and Tsuda, Koji and Chaput, Laurent and Tanaka, Isao},
  year = {2015},
  volume = {115},
  pages = {205901},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.115.205901},
  file = {/Users/shyue/Zotero/storage/TFI7QF9I/2015 - Seko et al. - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {20}
}

@article{sempauAlgorithmMonteCarlo1997,
  title = {An Algorithm for {{Monte Carlo}} Simulation of Coupled Electron-Photon Transport},
  author = {Sempau, J. and Acosta, E. and Baro, J. and {Fern{\'a}ndez-Varea}, J.M. and Salvat, F.},
  year = {1997},
  volume = {132},
  pages = {377--390},
  issn = {0168583X},
  doi = {10.1016/S0168-583X(97)00414-X},
  abstract = {An algorithm for Monte Carlo simulation of coupled electron-photon transport is described. Electron and positron tracks are generated by means of PENELOPE, a mixed procedure developed by Bar\'o et al. [Nucl. Instr. and Meth. B 100 (1995) 31]. The simulation of photon transport follows the conventional, detailed method. Photons are assumed to interact via coherent and incoherent scattering, photoelectric absorption and electron-positron pair production. Photon interactions are simulated through analytical differential cross sections, derived from simple physical models and renormalized to reproduce accurate attenuation coefficients available from the literature. The combined algorithm has been implemented in a FORTRAN 77 computer code that generates electron-photon showers in arbitrary materials for the energy range from {$\sim$}1 GeV down to 1 keV or the binding energy of the L-shell of the heaviest element in the medium, whichever is the largest. The code is capable of following secondary particles that are generated within this energy range. The reliability of the algorithm and computer code is demonstrated by comparing simulation results with experimental data and with results from other Monte Carlo codes.},
  journal = {Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms},
  number = {3}
}

@article{sengodanLayeredOxygendeficientDouble2015,
  title = {Layered Oxygen-Deficient Double Perovskite as an e Cient and Stable Anode for Direct Hydrocarbon Solid Oxide Fuel Cells},
  author = {Sengodan, Sivaprakash and Choi, Sihyuk and Jun, Areum and Shin, Tae Ho and Ju, Young-wan and Jeong, Hu Young and Shin, Jeeyoung and Irvine, John T S and Kim, Guntae},
  year = {2015},
  volume = {14},
  pages = {205--209},
  doi = {10.1038/NMAT4166},
  file = {/Users/shyue/Zotero/storage/ICXG6CKZ/2015 - Sengodan et al. - Unknown.pdf},
  number = {February}
}

@article{senguttuvanLowpotentialSodiumInsertion2013,
  title = {Low-Potential Sodium Insertion in a {{NASICON}}-Type Structure through the {{Ti}}({{III}})/{{Ti}}({{II}}) Redox Couple.},
  author = {Senguttuvan, P and Rousse, G and {Arroyo y de Dompablo}, M E and Vezin, Herv{\'e} and Tarascon, J-M and Palac{\'i}n, M R},
  year = {2013},
  month = mar,
  volume = {135},
  pages = {3897--903},
  issn = {1520-5126},
  doi = {10.1021/ja311044t},
  abstract = {We report the direct synthesis of powder NaTi(PO) together with its low-potential electrochemical performance and crystal structure elucidation for the reduced and oxidized phases. First-principles calculations at the density functional theory level have been performed to gain further insight into the electrochemistry of Ti(IV)/Ti(III) and Ti(III)/Ti(II) redox couples in these sodium superionic conductor (NASICON) compounds. Finally, we have validated the concept of full-titanium-based sodium ion cells through the assembly of symmetric cells involving NaTi(PO) as both positive and negative electrode materials operating at an average potential of 1.7 V.},
  file = {/Users/shyue/Zotero/storage/LWVGAKTJ/2013 - Senguttuvan et al. - Journal of the American Chemical Society.pdf;/Users/shyue/Zotero/storage/XD8TG9L2/2013 - Senguttuvan et al. - Journal of the American Chemical Society(2).pdf},
  journal = {Journal of the American Chemical Society},
  number = {10},
  pmid = {23421416}
}

@article{senguttuvanNaTiLowest2011,
  title = {Na 2 {{Ti}} 3 {{O}} 7 : {{Lowest Voltage Ever Reported Oxide Insertion Electrode}} for {{Sodium Ion Batteries}}},
  author = {Senguttuvan, Premkumar and Rousse, Gwena{\"e}lle and Seznec, Vincent and Tarascon, Jean-Marie and Palac{\'i}n, M.Rosa},
  year = {2011},
  month = sep,
  volume = {23},
  pages = {4109--4111},
  issn = {0897-4756},
  doi = {10.1021/cm202076g},
  file = {/Users/shyue/Zotero/storage/RP6JVPJZ/2011 - Senguttuvan et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {1,2,and even electric grid,for electric vehicle propulsion,in the domain of,is currently being considered,layered titanate,lithium ion battery technology,na 2 ti 3,o 7,power electronics,sodium intercalation,sodium ion batteries,storage,the,ue to its success},
  number = {18}
}

@article{senguttuvanTitaniumIIISulfate2013,
  title = {Titanium({{III}}) {{Sulfate}} as {{New Negative Electrode}} for {{Sodium}}-{{Ion Batteries}}},
  author = {Senguttuvan, P and Rousse, G and Vezin, H and Tarascon, J.-M. and Palac{\'i}n, M. R.},
  year = {2013},
  month = may,
  pages = {130603105430009},
  issn = {0897-4756},
  doi = {10.1021/cm401181b},
  file = {/Users/shyue/Zotero/storage/NS9BB5SS/2013 - Senguttuvan et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {3,an interesting approach would,applications is,batteries in large scale,be to,currently under debate due,he use of li-ion,its possible supply risk,of lithium and,so 4,sodium intercalation,sodium ion batteries,ti 2,titanium sulfate,to the high cost},
  number = {Iii}
}

@article{senkovAcceleratedExplorationMultiprincipal2015,
  title = {Accelerated Exploration of Multi-Principal Element Alloys with Solid Solution Phases},
  author = {Senkov, O.N. and Miller, J.D. and Miracle, D.B. and Woodward, C.},
  year = {2015},
  month = may,
  volume = {6},
  pages = {6529},
  issn = {2041-1723},
  doi = {10.1038/ncomms7529},
  file = {/Users/shyue/Zotero/storage/VA6ZYA7B/Senkov et al. - 2015 - Accelerated exploration of multi-principal element.pdf},
  journal = {Nature Communications},
  language = {en},
  number = {1}
}

@article{senkovDevelopmentExplorationRefractory2018,
  title = {Development and Exploration of Refractory High Entropy Alloys\textemdash{{A}} Review},
  author = {Senkov, Oleg N. and Miracle, Daniel B. and Chaput, Kevin J. and Couzinie, Jean-Philippe},
  year = {2018},
  month = oct,
  volume = {33},
  pages = {3092--3128},
  issn = {0884-2914, 2044-5326},
  doi = {10.1557/jmr.2018.153},
  abstract = {Abstract                                                                                ,              Open literature publications, in the period from 2010 to the end of January 2018, on refractory high entropy alloys (RHEAs) and refractory complex concentrated alloys (RCCAs) are reviewed. While RHEAs, by original definition, are alloys consisting of five or more principal elements with the concentration of each of these elements between 5 and 35 at.\%, RCCAs can contain three or more principal elements and the element concentration can be greater than 35\%. The 151 reported RHEAs/RCCAs are analyzed based on their composition, processing methods, microstructures, and phases. Mechanical properties, strengthening and deformation mechanisms, oxidation, and corrosion behavior, as well as tribology, of RHEA/RCCAs are summarized. Unique properties of some of these alloys make them promising candidates for high temperature applications beyond Ni-based superalloys and/or conventional refractory alloys. Methods of development and exploration, future directions of research and development, and potential applications of RHEAs are discussed.},
  file = {/Users/shyue/Zotero/storage/V9TWNTRY/Senkov et al. - 2018 - Development and exploration of refractory high ent.pdf},
  journal = {Journal of Materials Research},
  language = {en},
  number = {19}
}

@article{senkovRefractoryHighentropyAlloys2010,
  title = {Refractory High-Entropy Alloys},
  author = {Senkov, O.N. and Wilks, G.B. and Miracle, D.B. and Chuang, C.P. and Liaw, P.K.},
  year = {2010},
  month = sep,
  volume = {18},
  pages = {1758--1765},
  issn = {09669795},
  doi = {10.1016/j.intermet.2010.05.014},
  abstract = {Two refractory high-entropy alloys with near-equiatomic concentrations, WeNbeMoeTa and WeNbeMoeTaeV, were produced by vacuum arc melting. Despite containing many constituents both alloys have a single-phase body-centered cubic (BCC) structure. The lattice parameters a {$\frac{1}{4}$} 3.2134(3)  A for the quaternary alloy and a {$\frac{1}{4}$} 3.1832(2)  A for the quinternary alloy were determined with high-energy X-ray diffraction using a scattering vector length range from 0.7 to 20  A\`A1. The alloy density and Vickers microhardness were r {$\frac{1}{4}$} 13.75 g/cm3 and Hv {$\frac{1}{4}$} 4455 MPa for the WeNbeMoeTa alloy and r {$\frac{1}{4}$} 12.36 g/cm3 and Hv {$\frac{1}{4}$} 5250 MPa for the WeNbeMoeTaeV alloy. The exceptional microhardness in these alloys is greater than any individual constituent, suggesting the operation of a solid-solution-like strengthening mechanism.},
  file = {/Users/shyue/Zotero/storage/IUZLWWTE/Senkov et al. - 2010 - Refractory high-entropy alloys.pdf;/Users/shyue/Zotero/storage/L8CFEPBL/Senkov et al. - 2010 - Refractory high-entropy alloys.pdf},
  journal = {Intermetallics},
  language = {en},
  number = {9}
}

@article{seoFirstprinciplesStudyLithium2011,
  title = {First-Principles Study on Lithium Metal Borate Cathodes for Lithium Rechargeable Batteries},
  author = {Seo, Dong-Hwa and Park, Young-Uk and Kim, Sung-Wook and Park, Inchul and Shakoor, R. and Kang, Kisuk},
  year = {2011},
  month = may,
  volume = {83},
  pages = {1--8},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.83.205127},
  abstract = {A computational study of the electrochemical properties of three isotopic LiMBO3 compounds (M = Mn, Fe, and Co) as cathode materials is conducted using state-of-the-art first-principles calculations. The calculation of the Li intercalation potentials of LiMBO3 predicts that the theoretical energy density (660\textendash 860 Wh kg-1) can be comparable to or even higher than the corresponding olivine phosphates (595 Wh kg-1 for LiFePO4). In addition, the volume changes during cycling are notably low (less than 2\% for M = Mn, Fe, and Co), which may be advantageous for the long-term cyclability of Li rechargeable batteries. An investigation of the electronic structure suggests that the small polaron is likely to be a main conductor of LixMBO3. A study of Li mobility in LixMBO3 crystal structures indicates that zigzag one-dimensional (1D) Li diffusion tunnels are present with reasonably low activation barriers for Li motion. However, relatively low antisite energy for Li-M site exchange is observed, indicating that the metal ions in the Li site can block the 1D Li diffusion path. This implies that the synthesis condition and nanosizing of the material can be critical for this class of electrode material to achieve high-power capability.},
  file = {/Users/shyue/Zotero/storage/WSA6T3LA/2011 - Seo et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {20}
}

@article{seoMulticomponentOlivineCathode2009,
  title = {Multicomponent {{Olivine Cathode}} for {{Lithium Rechargeable Batteries}}: {{A First}}-{{Principles Study}}},
  author = {Seo, Dong-Hwa and Gwon, Hyeokjo and Kim, Sung-Wook and Kim, Jongsoon and Kang, Kisuk},
  year = {2009},
  volume = {7},
  pages = {091223161926007},
  issn = {0897-4756},
  doi = {10.1021/cm903138s},
  file = {/Users/shyue/Zotero/storage/QTJC87FW/2009 - Seo et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {9}
}

@article{serianiSupportingInformationAbinitio2009,
  title = {Supporting {{Information}} : {{Ab}}-Initio Thermodynamics of Lithium Oxides : From Bulk Phases to Nanoparticles},
  author = {Seriani, Nicola},
  year = {2009},
  month = nov,
  volume = {20},
  pages = {445703},
  issn = {1361-6528},
  doi = {10.1088/0957-4484/20/44/445703},
  abstract = {Lithium ion batteries are nowadays key devices for energy storage, and a great research effort is under way to develop and apply new materials. Recently, new approaches have been proposed that rely on the reversible formation of either Li2O or Li2O2 at the electrodes. The details of their formation and dissolution are, however, still unclear. As a first step towards the understanding of these processes, bulk lithium oxides, their surfaces and their nanoparticles have been here investigated by density functional theory and ab initio thermodynamics. At a pressure of 1 atmosphere of oxygen, Li2O2 is the stable bulk phase below 5 K, where a transition to Li2O takes place. Wulff's construction predicts an octahedral shape for Li2O nanoparticles and the form of a hexagonal prism for Li2O2. By taking into account the effect of the surfaces, a size-dependent phase diagram is calculated. At an oxygen pressure of 1 atmosphere and a temperature of 300 K, Li2O is the stable phase for particles with a diameter larger than approximately 2.5 nm. This size-dependent oxidation behavior of lithium should be taken into account in the design of nanostructured oxygen cathodes.},
  file = {/Users/shyue/Zotero/storage/EZ7GF6F8/2009 - Seriani - Nanotechnology(3).pdf;/Users/shyue/Zotero/storage/KBHGJUV3/2009 - Seriani - Nanotechnology(2).pdf;/Users/shyue/Zotero/storage/KYUBX7B9/2009 - Seriani - Nanotechnology.pdf},
  journal = {Nanotechnology},
  number = {44},
  pmid = {19801778}
}

@article{serrasHighVoltageCathode2012,
  title = {High Voltage Cathode Materials for {{Na}}-Ion Batteries of General Formula {{Na3V2O2x}}({{PO4}}){{2F3}}-2x.},
  author = {Serras, Paula and Palomares, Veronica and Goni, Aintzane and Gil Izaskun, de Muro and Kubiak, Pierre and Lezama, Luis and Rojo, Teofilo.},
  year = {2012},
  volume = {22},
  pages = {22301--22308},
  issn = {0959-9428},
  doi = {10.1039/c2jm35293a},
  abstract = {Different samples of the Na-V fluorophosphate cathodic materials have been synthesized via the hydrothermal method, varying the type and content of C used in the synthesis. Structural characterization of the composites was performed by powder x-ray diffraction. Magnetic susceptibility measurements and EPR (ESR) polycryst. spectra indicate that some of the samples exhibit V3+/V4+ mixed valence, Na3V2O2x(PO4)2F3-2x where 0 {$\leq$} x \textbackslash textless 1. The morphol. of the materials was analyzed by TEM. A correlation between the type and content of C with the electrochem. behavior of the different samples was established. Electrochem. measurements conducted using Swagelok-type cells showed 2 voltage plateaus at 3.6 and 4.1 V vs. Na/Na+. The best performing sample, which comprised a moderate percentage of electrochem. grade C as additive, exhibited specific capacity values of {$\sim$}100 mA-h g-1 at 1C ({$\approx$}80\% of theor. specific capacity). Cyclability tests at 1C proved good reversibility of the material that maintained 98\% of initial specific capacity for 30 cycles. [on SciFinder(R)]},
  journal = {Journal of Materials Chemistry},
  keywords = {cathode material secondary ion battery sodium vana},
  number = {41}
}

@article{setyawanHighthroughputCombinatorialDatabase2011,
  title = {High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials.},
  author = {Setyawan, Wahyu and Gaume, Romain M and Lam, Stephanie and Feigelson, Robert S and Curtarolo, Stefano},
  year = {2011},
  month = jul,
  volume = {13},
  pages = {382--90},
  issn = {2156-8944},
  doi = {10.1021/co200012w},
  abstract = {For the purpose of creating a database of electronic structures of all the known inorganic compounds, we have developed a computational framework based on high-throughput ab initio calculations (AFLOW) and an online repository (www.aflowlib.org). In this article, we report the first step of this task: the calculation of band structures for 7439 compounds intended for the research of scintillator materials for {$\gamma$}-ray radiation detection. Data-mining is performed to select the candidates from 193,456 compounds compiled in the Inorganic Crystal Structure Database. Light yield and scintillation nonproportionality are predicted based on semiempirical band gaps and effective masses. We present a list of materials, potentially bright and proportional, and focus on those exhibiting small effective masses and effective mass ratios.},
  file = {/Users/shyue/Zotero/storage/GKBDPX4J/2011 - Setyawan et al. - ACS combinatorial science.pdf},
  journal = {ACS combinatorial science},
  keywords = {Algorithms,Computer-Aided Design,Inorganic Chemicals,Inorganic Chemicals: chemistry,Models,Molecular,Molecular Dynamics Simulation,Quantum Theory,Thermodynamics,X-Rays},
  number = {4},
  pmid = {21644557}
}

@article{setyawanHighthroughputElectronicBand2010,
  title = {High-Throughput Electronic Band Structure Calculations: {{Challenges}} and Tools},
  author = {Setyawan, Wahyu and Curtarolo, Stefano},
  year = {2010},
  month = aug,
  volume = {49},
  pages = {299--312},
  issn = {09270256},
  doi = {10.1016/j.commatsci.2010.05.010},
  file = {/Users/shyue/Zotero/storage/TZID5WMN/2010 - Setyawan, Curtarolo - Computational Materials Science.pdf},
  journal = {Computational Materials Science},
  keywords = {high-throughput},
  number = {2}
}

@article{shackletteRechargeableElectrodesSodium1988,
  title = {Rechargeable {{Electrodes}} from {{Sodium Cobalt Bronzes}}},
  author = {Shacklette, L W and Jow, T R and Townsend, L},
  year = {1988},
  volume = {135},
  pages = {2669--2674},
  file = {/Users/shyue/Zotero/storage/KEEUPS8G/1988 - Shacklette, Jow, Townsend - J. Electrochem. Soc.pdf},
  journal = {J. Electrochem. Soc.},
  number = {11}
}

@article{shajuPerformanceLayeredLi2002,
  title = {Performance of Layered {{Li}}({{Ni1}}/{{3Co1}}/{{3Mn1}}/3){{O2}} as Cathode for {{Li}}-Ion Batteries},
  author = {Shaju, K and Rao, G.V. Subba and Chowdari, B.V.R.},
  year = {2002},
  month = nov,
  volume = {48},
  pages = {145--151},
  issn = {00134686},
  doi = {10.1016/S0013-4686(02)00593-5},
  abstract = {Layered Li(Ni1/3Co1/3Mn1/3)O2 was prepared by mixed hydroxide method and characterised by means of X-ray diffraction, X-ray photoelectron spectroscopy (XPS), cyclic voltammetry and charge/discharge cycling. The hexagonal lattice parameters obtained for the compound are: a/2.864 and c/14.233 A \textdegree{} . XPS studies show that the predominant oxidation states of Ni, Co and Mn in the compound are 2/, 3/ and 4/, respectively with small content of Ni3 and Mn3 ions. Initial discharge capacity of 160 mAh/g was obtained in the range 2.5/4.4 V and at a specific current of 30 mA/g of which 143 mAh/g was retained at the end of 40 charge/ discharge cycles. At lower current (10 mA/g) and in the voltage window 2.5/4.7 V, discharge capacity of 215 mAh/g is obtainable. From the voltage profile and cyclic voltammetry, the redox processes occurring at /3.8 and /4.6 V are assigned to the Ni2/4 and Co3/4 couples, respectively.},
  file = {/Users/shyue/Zotero/storage/9SMMCPSM/2002 - Shaju, Rao, Chowdari - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta},
  keywords = {cathode material,layered structures,li-ion batteries,xps},
  number = {2}
}

@article{shakoorMixedIronManganese2016,
  title = {A Mixed Iron\textendash Manganese Based Pyrophosphate Cathode, {{Na}} \textbackslash textlesssub\textbackslash textgreater2\textbackslash textless/Sub\textbackslash textgreater {{Fe}} \textbackslash textlesssub\textbackslash textgreater0.5\textbackslash textless/Sub\textbackslash textgreater {{Mn}} \textbackslash textlesssub\textbackslash textgreater0.5\textbackslash textless/Sub\textbackslash textgreater {{P}} \textbackslash textlesssub\textbackslash textgreater2\textbackslash textless/Sub\textbackslash textgreater {{O}} \textbackslash textlesssub\textbackslash textgreater7\textbackslash textless/Sub\textbackslash textgreater , for Rechargeable Sodium Ion Batteries},
  author = {Shakoor, Rana A. and Park, Chan Sun and Raja, Arsalan A. and Shin, Jaeho and Kahraman, Ramazan},
  year = {2016},
  issn = {1463-9076},
  doi = {10.1039/C5CP06836C},
  file = {/Users/shyue/Zotero/storage/F5CHJP66/2016 - Shakoor et al. - Phys. Chem. Chem. Phys.pdf},
  journal = {Phys. Chem. Chem. Phys.}
}

@article{shakoorSynthesisNaFePONaCoPO2010,
  title = {Synthesis of {{NaFePO}} 4 / {{NaCoPO}} 4 and Their Application to {{Sodium Batteries}}},
  author = {Shakoor, R A and Park, Y and Kim, J and Kim, S and Seo, D and Gwon, H and Kang, Kisuk},
  year = {2010},
  volume = {3},
  pages = {2--5},
  file = {/Users/shyue/Zotero/storage/3RMXHX7H/2010 - Shakoor et al. - journal of the korean battery society.pdf},
  journal = {journal of the korean battery society},
  number = {2}
}

@article{shaltafBandOffsetsSi2008,
  title = {Band {{Offsets}} at the {{Si}}/{{SiO2 Interface}} from {{Many}}-{{Body Perturbation Theory}}},
  shorttitle = {Phys. {{Rev}}. {{Lett}}.},
  author = {Shaltaf, R. and Rignanese, G.-M. and Gonze, X. and Giustino, Feliciano and Pasquarello, Alfredo},
  year = {2008},
  month = may,
  volume = {100},
  pages = {186401},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.100.186401},
  abstract = {We use many-body perturbation theory, the state-of-the-art method for band-gap calculations, to compute the band offsets at the Si/SiO2 interface. We examine the adequacy of the usual approximations in this context. We show that (i) the separate treatment of band structure and potential lineup contributions, the latter being evaluated within density-functional theory, is justified, (ii) most plasmon-pole models lead to inaccuracies in the absolute quasiparticle corrections, (iii) vertex corrections can be neglected, and (iv) eigenenergy self-consistency is adequate. Our theoretical offsets agree with the experimental ones within 0.3 eV.},
  file = {/Users/shyue/Zotero/storage/NF7GHUVE/2008 - Shaltaf et al. - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  keywords = {band-alignment procedure},
  number = {18}
}

@article{shamDensityFunctionalTheoryEnergy1983,
  title = {Density-{{Functional Theory}} of the {{Energy Gap}}},
  author = {Sham, L. and Schl{\"u}ter, M.},
  year = {1983},
  month = nov,
  volume = {51},
  pages = {1888--1891},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.51.1888},
  journal = {Physical Review Letters},
  keywords = {DFT band gap underestimation},
  number = {20}
}

@article{shaMechanismOxygenReduction2012,
  title = {Mechanism for {{Oxygen Reduction Reaction}} on {{Pt}} 3 {{Ni Alloy Fuel Cell Cathode}}},
  author = {Sha, Yao and Yu, Ted H and Merinov, Boris V and Shirvanian, Pezhman and Goddard, William A},
  year = {2012},
  month = oct,
  volume = {116},
  pages = {21334--21342},
  issn = {1932-7447},
  doi = {10.1021/jp303966u},
  abstract = {We use quantum mechanics, density functional theory at the PBE level, to predict the binding-site preferences and reaction barriers for all intermediates involved in the oxygen reduction reaction (ORR) on the low energy surface of Pt3Ni alloy. Here we calculate that the surface layer is Ni depleted (100\% Pt) while the second layer is Ni enriched (50\% Pt) as shown by experiment. Even though the top layer is pure Pt, we find that the sublayer Ni imposes strong preferences in binding sites for most intermediates, which in turn strongly influences the reaction barriers. This strong preference leads to a strong site dependence of the barriers. Considering water as the solvent, we predict that, at low coverage of Oad and OHad, the barrier for the rate-determining step is 0.81 eV, whereas, at high coverage, this barrier decreases to 0.43 eV. It can be compared to a barrier of 0.50 eV for pure Pt, explaining the improved ORR rate for the Pt3Ni alloy. We report the results both for gas phase and for aqueous phase environments.},
  file = {/Users/shyue/Zotero/storage/4YQM3GIC/2012 - Sha et al. - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C},
  number = {40}
}

@article{shanEffectElectrostaticPotentials1995,
  title = {The Effect of Electrostatic Potentials on Lithium Insertion for Perovskite Oxides},
  author = {Shan, Yue Jin and Inaguma, Yoshiyuki and Itoh, Mitsuru},
  year = {1995},
  month = jul,
  volume = {79},
  pages = {245--251},
  issn = {01672738},
  doi = {10.1016/0167-2738(95)00069-I},
  abstract = {Lithium was electrochemically inserted into perovskite oxides, SrVO, \_ 6, La,,,TiO,\_s and (La, Li)TiO,\_ 6, by using a galvanic cell: Li 1 1M LiClO, in PC lperovskite oxide. The tetravalent transition metal ion (Ti, V) can be reduced to the minimum valence of 3 by lithium insertion. This fact was explained by the effect of valence on the lattice self-potential and site-potential in the ideal perovskite oxide ABO,. We tried to explain the lithium insertion and high lithium conductivity in the perovskite oxide from the view point of electrostatic potentials.},
  file = {/Users/shyue/Zotero/storage/KF69U4VT/1995 - Shan, Inaguma, Itoh - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {electrostatic potentials,lithium insertion,perovskite structure}
}

@article{shangLowEnergyStructures2013,
  title = {Low Energy Structures of Lithium-Ion Battery Materials {{Li}}({{MnxNixCo1}}-2x){{O2}} Revealed by First-Principles Calculations},
  author = {Shang, ShunLi and Wang, Yi and Wang, William Y. and Fang, Huazhi and Liu, Zi-Kui},
  year = {2013},
  volume = {103},
  pages = {053903},
  issn = {00036951},
  doi = {10.1063/1.4817763},
  abstract = {A long-standing issue regarding the low energy structures for the partially disordered cathode materials Li(MnxNixCo1-2x)O-2 has been probed by first-principles calculations. It is found that the transitional metals Mn, Ni, and Co in Li(MnxNixCo1-2x)O-2 follow the maximum entropy probability distribution (MEPD), instead of the random distribution, according to the distributions of the minimal partial radial distribution functions and the correlation functions. Here, the MEPD is proposed to understand the low energy structures of the partially disordered lithium-ion battery materials. (C) 2013 AIP Publishing LLC.},
  file = {/Users/shyue/Zotero/storage/KFTN29JD/2013 - Shang et al. - Applied Physics Letters.pdf},
  journal = {Applied Physics Letters}
}

@article{shanmukarajBoronEstersTunable2010,
  title = {Boron Esters as Tunable Anion Carriers for Non-Aqueous Batteries Electrochemistry.},
  author = {Shanmukaraj, Devaraj and Grugeon, Sylvie and Gachot, Gr{\'e}gory and Laruelle, St{\'e}phane and Mathiron, David and Tarascon, Jean-Marie and Armand, Michel},
  year = {2010},
  month = mar,
  volume = {132},
  pages = {3055--62},
  issn = {1520-5126},
  doi = {10.1021/ja9093814},
  abstract = {Compounds like LiF, Li(2)O, and Li(2)O(2) have considerable importance in batteries; the first two are ubiquitous in the protective SEI at the negative electrode, or the result of conversion reactions with fluorides and oxides. The latter, Li(2)O(2,) forms from oxygen reduction in the much vaunted Li/air batteries. Mastering their solubility in Li-based electrolytes is viewed as essential for further progress in battery safety, lifetime, or capacity. Aprotic solvents cannot provide the H-bonds necessary to their dissolution, and simple practical solutions have yet to materialize. Here we disclose a novel and large family of boron esters of general formula Y-C((CH(2)O)(Z(1)O)(Z(2)O))B whose Lewis acidity stems from geometrical constraint and can be tuned via electron affinity either by Y = CH(3) \textendash\textbackslash textgreater Y = NO(2) or Z(1,2) = CH(2) \textendash\textbackslash textgreater Z(1,2) = CO so as to partially or fully dissolve the above compounds both in battery solvent EC/DMC and in DMF. The extreme simplicity of synthesis and variability of these boron-based anion carriers, where the exchange rate is fast, are not only a valuable addition to coordination science but also a step forward to improve present battery systems.},
  file = {/Users/shyue/Zotero/storage/IKGK5CW7/2010 - Shanmukaraj et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  keywords = {Anions,Anions: chemistry,Boron Compounds,Boron Compounds: chemical synthesis,Boron Compounds: chemistry,Electric Power Supplies,Electrochemistry,Esters,Esters: chemical synthesis,Esters: chemistry},
  number = {9},
  pmid = {20155905}
}

@article{shannonRevisedEffectiveIonic1976,
  title = {Revised {{Effective Ionic Radii}} and {{Systematic Studies}} of {{Interatomie Distances}} in {{Halides}} and {{Chaleogenides}}},
  author = {Shannon, R D},
  year = {1976},
  volume = {32},
  abstract = {The effective ionic radii of Shannon \& Prewitt [Acta Cryst. (1969), B25, 925-945] are revised to include more unusual oxidation states and coordinations. Revisions are based on new structural data, empirical bond strength-bond length relationships, and plots of (1) radii vs volume, (2) radii vs coordination number, and (3) radii vs oxidation state. Factors which affect radii additivity are polyhedral distortion, partial occupancy of cation sites, covalence, and metallic character. Mean NbS+-O and Mo6+-O octahedral distances are linearly dependent on distortion. A decrease in cation occupancy increases mean Li+-O, Na+-O, and Ag+-O distances in a predictable manner. Covalence strongly shortens Fe2+-X, Co2+-X, Ni2+-X, Mn2+-X, Cu+-X, Ag+-X, and M-H-bonds as the electronegativity of X or M decreases. Smaller effects are seen for Zn2+-X, Cd2+-X, In3+-X, pb2+-X, and TI+-X. Bonds with delocalized electrons and therefore metallic character, e.g. Sm-S, V-S, and Re-O, are significantly shorter than similar bonds with localized electrons.},
  journal = {Acta Cryst}
}

@article{shannonRevisedEffectiveIonicRadii1976,
  title = {Revised {{Effective Ionic}}-{{Radii And Systematic Studies Of Interatomic Distances In Halides And Chalcogenides}}},
  author = {Shannon, R D},
  year = {1976},
  volume = {32},
  pages = {751--767},
  issn = {0108-7673},
  doi = {10.1107/S0567739476001551},
  file = {/Users/shyue/Zotero/storage/MR2NE8LI/1976 - Shannon - Acta Crystallographica Section A.pdf},
  journal = {Acta Crystallographica Section A},
  number = {Sep 1}
}

@article{shaPredictionDependenceFuel2012,
  title = {Prediction of the {{Dependence}} of the {{Fuel Cell Oxygen Reduction Reactions}} on {{Operating Voltage}} from {{DFT Calculations}}},
  author = {Sha, Yao and Yu, Ted H. and Merinov, Boris V. and a. Goddard, William},
  year = {2012},
  month = mar,
  volume = {116},
  pages = {6166--6173},
  issn = {1932-7447},
  doi = {10.1021/jp207526u},
  abstract = {To use density functional theory (DFT) to seek improved catalysts for the oxygen reduction reaction (ORR) in a proton exchange membrane fuel cell, we developed a systematic way to handle the barriers of electron transfer reactions (e.g., H+ + e- + Oad \textrightarrow{} OHad) within the DFT framework. We report applications of this new method to determining the dependence for the barriers of various ORR reaction steps on the operating electrochemical potential for the Pt-catalyzed fuel cell. This method is used to estimate the optimum operating potential. In the Article, we show how to estimate the change in efficiency from changes in the reaction barriers. On the basis of our mechanism and calculated barriers, the optimum operating voltage for the ORR on Pt is found to be 0.68 V/NHE, which is close to the standard operating voltage of {$\sim$}0.8 V/NHE, validating this analysis.},
  file = {/Users/shyue/Zotero/storage/9ZJIJJUW/2012 - Sha et al. - The Journal of Physical Chemistry C(2).pdf},
  journal = {The Journal of Physical Chemistry C},
  number = {10}
}

@article{sharafiSurfaceChemistryMechanism2017,
  title = {Surface {{Chemistry Mechanism}} of {{Ultra}}-{{Low Interfacial Resistance}} in the {{Solid}}-{{State Electrolyte Li}} \textbackslash textlesssub\textbackslash textgreater7\textbackslash textless/Sub\textbackslash textgreater {{La}} \textbackslash textlesssub\textbackslash textgreater3\textbackslash textless/Sub\textbackslash textgreater {{Zr}} \textbackslash textlesssub\textbackslash textgreater2\textbackslash textless/Sub\textbackslash textgreater {{O}} \textbackslash textlesssub\textbackslash textgreater12\textbackslash textless/Sub\textbackslash textgreater},
  author = {Sharafi, Asma and Kazyak, Eric and Davis, Andrew L. and Yu, Seungho and Thompson, Travis and Siegel, Donald J. and Dasgupta, Neil P. and Sakamoto, Jeff},
  year = {2017},
  pages = {acs.chemmater.7b03002},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.7b03002},
  abstract = {The impact of surface chemistry on the interfacial resistance between the Li7