text:
La3Zr2O12 (LLZO) solid-state electrolyte and a metallic Li electrode is revealed. Control of surface chemistry allows the interfacial resistance to be reduced to 2 \$\O mega\$ cm2, lower than that of liquid electrolytes, without the need for interlayer coatings. A mechanistic understanding of the origins of ultra-low resistance is provided by quantitatively evaluating the linkages between interfacial chemistry, Li wettability, and electrochemical phenomena. A combination of Li contact angle measurements, X-ray photoelectron spectroscopy (XPS), first-principles calculations, and impedance spectroscopy demonstrates that the presence of common LLZO surface contaminants, Li2CO3 and LiOH, result in poor wettability by Li and high interfacial resistance. On the basis of this mechanism, a simple procedure for removing these surface layers is demonstrated, which results in a dramatic increase in Li wetting and the elimination of nearly all interfa...},
  file = {/Users/shyue/Zotero/storage/DAAVBT8C/2017 - Sharafi et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{sharifzadehQuasiparticleOpticalSpectroscopy2012,
  title = {Quasiparticle and Optical Spectroscopy of the Organic Semiconductors Pentacene and {{PTCDA}} from First Principles},
  author = {Sharifzadeh, Sahar and Biller, Ariel and Kronik, Leeor and Neaton, Jeffrey},
  year = {2012},
  month = mar,
  volume = {85},
  pages = {1--11},
  doi = {10.1103/PhysRevB.85.125307},
  journal = {Physical Review B},
  number = {12}
}

@article{sharmaRateDependentPerformance2015,
  title = {Rate {{Dependent Performance Related}} to {{Crystal Structure Evolution}} of {{Na}} 0.67 {{Mn}} 0.8 {{Mg}} 0.2 {{O}} 2 in a {{Sodium}}-{{Ion Battery}}},
  author = {Sharma, Neeraj and {Tapia-Ruiz}, Nuria and Singh, Gurpreet and Armstrong, A. Robert and Pramudita, James C. and Brand, Helen E. A. and Billaud, Juliette and Bruce, Peter G. and Rojo, Teofilo},
  year = {2015},
  month = oct,
  volume = {27},
  pages = {6976--6986},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b02142},
  file = {/Users/shyue/Zotero/storage/GZ45CB7J/2015 - Sharma et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {20}
}

@article{sharpVariationalApproachUnipotential1953,
  title = {A {{Variational Approach}} to the {{Unipotential Many}}-{{Electron Problem}}},
  author = {Sharp, R. T. and Horton, G. K.},
  year = {1953},
  volume = {90},
  pages = {317},
  file = {/Users/shyue/Zotero/storage/9NRNTHRI/1953 - Sharp, Horton - Physical Review.pdf},
  journal = {Physical Review},
  number = {2}
}

@article{sheberlaConductiveMOFElectrodes2016,
  title = {Conductive {{MOF}} Electrodes for Stable Supercapacitors with High Areal Capacitance},
  author = {Sheberla, Dennis and Bachman, John C. and Elias, Joseph S. and Sun, Cheng-Jun and {Shao-Horn}, Yang and Dinc{\u a}, Mircea},
  year = {2016},
  volume = {1},
  pages = {1--6},
  issn = {1476-1122},
  doi = {10.1038/nmat4766},
  file = {/Users/shyue/Zotero/storage/IDDV3P2S/2016 - Sheberla et al. - Nature Materials.pdf},
  journal = {Nature Materials},
  number = {October}
}

@article{shembelElectrolyticSodiumVanadium2002,
  title = {Electrolytic {{Sodium}} - {{Vanadium Oxide Compounds}} in {{Intercalation Cathodes}} of {{Lithium Battery}}},
  author = {Shembel, E and Apostolova, R and Nagirnyi, V and Aurbach, Doron and Markovsky, B},
  year = {2002},
  volume = {75},
  pages = {1087--1090},
  abstract = {Electrolytic mixtures of vanadium(V) oxide and b-NaxV2O5 bronze were synthesized and studied by X-ray diffraction and thermal analyses, step galvanostatic titration, IR absorption spectroscopy, mass spectroscopy, and electrochemical methods.},
  file = {/Users/shyue/Zotero/storage/IEC3PW92/2002 - Shembel et al. - Russian Journal of Applied Chemistry.pdf},
  journal = {Russian Journal of Applied Chemistry},
  number = {7}
}

@article{shiInitioCalculationsDeepLevel2012,
  title = {Ab Initio {{Calculations}} of {{Deep}}-{{Level Carrier Nonradiative Recombination Rates}} in {{Bulk Semiconductors}}},
  author = {Shi, Lin and Wang, Lin-Wang},
  year = {2012},
  month = dec,
  volume = {109},
  pages = {245501},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.109.245501},
  abstract = {Nonradiative carrier recombination is of both applied and fundamental interest. Here a novel algorithm is introduced to calculate such a deep level nonradiative recombination rate using the ab initio density functional theory. This algorithm can calculate the electron-phonon coupling constants all at once. An approximation is presented to calculate the phonon modes for one impurity in a large supercell. The neutral Zn impurity site together with a N vacancy is considered as the carrier-capturing deep impurity level in bulk GaN. Its capture coefficient is calculated as 5:57 1010 cm3=s at 300 K. We found that there is no apparent onset of such a nonradiative process as a function of temperature.},
  file = {/Users/shyue/Zotero/storage/F4PMS3IT/2012 - Shi, Wang - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {24}
}

@article{shiLowTrapstateDensity2015,
  title = {Low Trap-State Density and Long Carrier Diffusion in Organolead Trihalide Perovskite Single Crystals},
  author = {Shi, Dong and Adinolfi, Valerio and Comin, Riccardo and Yuan, Mingjian and Alarousu, Erkki and Buin, Andrei and Chen, Yin and Hoogland, Sjoerd and Rothenberger, Alexander and Katsiev, Khabiboulakh and Losovyj, Yaroslav and Zhang, Xin and Dowben, Peter A and Mohammed, Omar F and Sargent, Edward H and Bakr, Osman M},
  year = {2015},
  month = jan,
  volume = {347},
  pages = {519--522},
  issn = {0036-8075},
  doi = {10.1126/science.aaa2725},
  journal = {Science},
  number = {6221}
}

@article{shimAdiabaticElectronTransfer2009,
  title = {Adiabatic Electron Transfer in a Room-Temperature Ionic Liquid: Reaction Dynamics and Kinetics.},
  author = {Shim, Youngseon and Kim, Hyung J},
  year = {2009},
  month = oct,
  volume = {113},
  pages = {12964--72},
  issn = {1520-6106},
  doi = {10.1021/jp9065407},
  abstract = {Adiabatic electron transfer (ET) in the room-temperature ionic liquid 1-butyl-3-methyldicyanamide (BMI(+)DCA(-)) and in aprotic acetonitrile is studied with molecular dynamics (MD) computer simulation techniques using a model diatomic reaction complex. The influence of barrier crossing dynamics on ET kinetics is examined directly via constrained reaction coordinate MD, while the corresponding effect arising from activation and deactivation processes in the reactant and product states is analyzed with the aid of simulation results on solvation dynamics. The departure from the transition state theory (TST) rate constant caused by barrier crossing is found to be moderate and comparable in BMI(+)DCA(-) and acetonitrile despite a huge difference in their viscosity. A theoretical analysis shows that the Grote-Hynes theory yields a reasonable agreement with the MD results on barrier crossing in both solvents, whereas the Kramers theory fails completely in BMI(+)DCA(-). The influence of activation and deactivation dynamics on ET kinetics in BMI(+)DCA(-) varies markedly with reaction free energetics because of the biphasic nature of solvation dynamics, viz., ultrafast subpicosecond relaxation followed by slow subnanosecond decay. This indicates that dynamic factors controlling adiabatic ET in BMI(+)DCA(-) transition from barrier crossing to activation/deactivation as the barrier height for the forward and/or backward reaction decreases. This regime change of ET dynamics is accompanied by the breakdown of TST as the reaction becomes activation-limited in BMI(+)DCA(-). By contrast, activation and deactivation dynamics do not play a major role in acetonitrile.},
  file = {/Users/shyue/Zotero/storage/4M2NL9VZ/2009 - Shim, Kim - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  number = {39},
  pmid = {19731899}
}

@article{shimaDinitrogenCleavageHydrogenation2013,
  title = {Dinitrogen Cleavage and Hydrogenation by a Trinuclear Titanium Polyhydride Complex.},
  author = {Shima, Takanori and Hu, Shaowei and Luo, Gen and Kang, Xiaohui and Luo, Yi and Hou, Zhaomin},
  year = {2013},
  month = jun,
  volume = {340},
  pages = {1549--52},
  issn = {1095-9203},
  doi = {10.1126/science.1238663},
  abstract = {Both the Haber-Bosch and biological ammonia syntheses are thought to rely on the cooperation of multiple metals in breaking the strong N{$\equiv$}N triple bond and forming an N-H bond. This has spurred investigations of the reactivity of molecular multimetallic hydrides with dinitrogen. We report here the reaction of a trinuclear titanium polyhydride complex with dinitrogen, which induces dinitrogen cleavage and partial hydrogenation at ambient temperature and pressure. By (1)H and (15)N nuclear magnetic resonance, x-ray crystallographic, and computational studies of some key reaction steps and products, we have determined that the dinitrogen (N2) reduction proceeds sequentially through scission of a N2 molecule bonded to three Ti atoms in a {$\mu$}-{$\eta$}(1):{$\eta$}(2):{$\eta$}(2)-end-on-side-on fashion to give a {$\mu$}2-N/{$\mu$}3-N dinitrido species, followed by intramolecular hydrogen migration from Ti to the {$\mu$}2-N nitrido unit.},
  file = {/Users/shyue/Zotero/storage/ZKYP93ZH/2013 - Shima et al. - Science (New York, N.Y.).pdf},
  journal = {Science (New York, N.Y.)},
  keywords = {Catalysis,Crystallography,Hydrogenation,Magnetic Resonance Spectroscopy,Nitrogen,Nitrogen: chemistry,Titanium,Titanium: chemistry,X-Ray},
  number = {6140},
  pmid = {23812710}
}

@article{shimFreeEnergyDynamics2007,
  title = {Free Energy and Dynamics of Electron-Transfer Reactions in a Room Temperature Ionic Liquid.},
  author = {Shim, Youngseon and Kim, Hyung J},
  year = {2007},
  month = may,
  volume = {111},
  pages = {4510--9},
  issn = {1520-6106},
  doi = {10.1021/jp0703859},
  abstract = {Reaction free energetics and dynamics of unimolecular electron-transfer processes in ionic liquid 1-ethyl-3-methylimidazolium hexafluorophosphate (EMI+PF6-) are investigated via molecular dynamics computer simulations employing a model diatomic solute and compared with those in aprotic acetonitrile. Using the free energy perturbation method, diabatic free energy curves relevant to charge separation and recombination processes are studied over a wide range of the reaction coordinate. The diabatic curves are found to vary with the solute charge distribution, especially in EMI+PF6-. Nevertheless, if the free energy of reaction is not that substantial, the Marcus free energy relationship holds reasonably well, provided that the reorganization free energy averaged between the reactant and product states is employed. The effective polarity, measured as solvation-induced stabilization of dipolar solutes, is higher for EMI+PF6- than for acetonitrile, consonant with many solvatochromic measurements. Thus, in the normal regime, activation barriers for charge separation and recombination reactions are, respectively, lower and higher in EMI+PF6- than in acetonitrile. The influence of solvent dynamics on reaction kinetics through modulations of activation, deactivation, and barrier crossing is analyzed. Even though overall solvent relaxation dynamics in EMI+PF6- are considerably slower than those in acetonitrile, the deviation of the rate constant from the transition state theory predictions is found to be small for both solvents. Implications of this finding for other reactions in ionic liquids are briefly discussed.},
  file = {/Users/shyue/Zotero/storage/GLNIF3PX/2007 - Shim, Kim - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  number = {17},
  pmid = {17425362}
}

@article{shimMolecularDynamicsComputer2005,
  title = {A Molecular Dynamics Computer Simulation Study of Room-Temperature Ionic Liquids. {{I}}. {{Equilibrium}} Solvation Structure and Free Energetics.},
  author = {Shim, Y and Choi, M Y and Kim, Hyung J},
  year = {2005},
  month = jan,
  volume = {122},
  pages = {44510},
  issn = {0021-9606},
  doi = {10.1063/1.1819317},
  abstract = {Solvation in 1-ethyl-3-methylmidazolium chloride and in 1-ethyl-3-methylimidazolium hexafluorophosphate near equilibrium is investigated via molecular dynamics computer simulations with diatomic and benzenelike molecules employed as probe solutes. It is found that electrostriction plays an important role in both solvation structure and free energetics. The angular and radial distributions of cations and anions become more structured and their densities near the solute become enhanced as the solute charge separation grows. Due to the enhancement in structural rigidity induced by electrostriction, the force constant associated with solvent configuration fluctuations relevant to charge shift and transfer processes is also found to increase. The effective polarity and reorganization free energies of these ionic liquids are analyzed and compared with those of highly polar acetonitrile. Their screening behavior of electric charges is also investigated.},
  file = {/Users/shyue/Zotero/storage/XSIFWKIK/2005 - Shim, Choi, Kim - The Journal of chemical physics.pdf},
  journal = {The Journal of chemical physics},
  language = {en},
  number = {4},
  pmid = {15740270}
}

@article{shimMolecularDynamicsComputer2005a,
  title = {A Molecular Dynamics Computer Simulation Study of Room-Temperature Ionic Liquids. {{II}}. {{Equilibrium}} and Nonequilibrium Solvation Dynamics.},
  author = {Shim, Y and Choi, M Y and Kim, Hyung J},
  year = {2005},
  month = jan,
  volume = {122},
  pages = {44511},
  issn = {0021-9606},
  doi = {10.1063/1.1819318},
  abstract = {The molecular dynamics (MD) simulation study of solvation structure and free energetics in 1-ethyl-3-methylimidazolium chloride and 1-ethyl-3-methylimidazolium hexafluorophosphate using a probe solute in the preceding article [Y. Shim, M. Y. Choi and H. J. Kim, J. Chem. Phys. 122, 044510 (2005)] is extended to investigate dynamic properties of these liquids. Solvent fluctuation dynamics near equilibrium are studied via MD and associated time-dependent friction is analyzed via the generalized Langevin equation. Nonequilibrium solvent relaxation following an instantaneous change in the solute charge distribution and accompanying solvent structure reorganization are also investigated. Both equilibrium and nonequilibrium solvation dynamics are characterized by at least two vastly different time scales\textendash a subpicosecond inertial regime followed by a slow diffusive regime. Solvent regions contributing to the subpicosecond nonequilibrium relaxation are found to vary significantly with initial solvation configurations, especially near the solute. If the solvent density near the solute is sufficiently high at the outset of the relaxation, subpicosecond dynamics are mainly governed by the motions of a few ions close to the solute. By contrast, in the case of a low local density, solvent ions located not only close to but also relatively far from the solute participate in the subpicosecond relaxation. Despite this difference, linear response holds reasonably well in both ionic liquids.},
  file = {/Users/shyue/Zotero/storage/HQS3NQNX/2005 - Shim, Choi, Kim - The Journal of chemical physics(2).pdf},
  journal = {The Journal of chemical physics},
  language = {en},
  number = {4},
  pmid = {15740271}
}

@article{shimomuraPhotoluminescenceCrystalStructure2007,
  title = {Photoluminescence and {{Crystal Structure}} of {{Green}}-{{Emitting Ca}}[Sub 3]{{Sc}}[Sub 2]{{Si}}[Sub 3]{{O}}[Sub 12]:{{Ce}}[Sup 3+] {{Phosphor}} for {{White Light Emitting Diodes}}},
  author = {Shimomura, Yasuo and Honma, Tetsuo and Shigeiwa, Motoyuki and Akai, Toshio and Okamoto, Kaoru and Kijima, Naoto},
  year = {2007},
  volume = {154},
  pages = {J35},
  issn = {00134651},
  doi = {10.1149/1.2388856},
  abstract = {We have developed a new oxide-based phosphor Ca3Sc2Si3O12:Ce3+, which is applicable as a green-emitting color converter for white light emitting diodes (LEDs). This phosphor absorbs blue light around 450 nm and emits green luminescence, with a peak wavelength around 505 nm. It is a promising candidate for application in LEDs as quenching of the phosphor at 150\textdegree C was smaller than that of Y3Al5O12:Ce yellow phosphor. A white LED with high color rendering was fabricated by combining this phosphor with a blue GaN LED and a red phosphor. The luminescence of this phosphor is derived from the 5d-4f transition of the Ce ion and the luminescence decay curve fit a single exponential function. This phosphor has a garnet-type host crystal structure. X-ray absorption fine structure analysis showed that Ce ions replaced the Ca position of the host crystal as Ce3+.},
  journal = {Journal of The Electrochemical Society},
  number = {1}
}

@article{shimonishiStudyLithiumAir2011,
  title = {A {{Study}} on Lithium/Air Secondary Batteries -{{Stability}} of the {{NASICON}}-Type Lithium Ion Conducting Solid Electrolyte in Alkaline Aqueous Solutions},
  author = {Shimonishi, Yuta and Zhang, Tao and Imanishi, Nobuyuki and Im, Dongmin and Lee, Dong Joon and Hirano, Atsushi and Takeda, Yasuo and Yamamoto, Osamu and Sammes, Nigel},
  year = {2011},
  month = feb,
  volume = {196},
  pages = {5128--5132},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2011.02.023},
  file = {/Users/shyue/Zotero/storage/AHKMH6RG/2011 - Shimonishi et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  number = {11}
}

@article{shimSolvationMolecularIonic2003,
  title = {Solvation in Molecular Ionic Liquids},
  author = {Shim, Y. and Duan, Jinsong and Choi, M. Y. and Kim, Hyung J.},
  year = {2003},
  month = sep,
  volume = {119},
  pages = {6411},
  issn = {00219606},
  doi = {10.1063/1.1611875},
  abstract = {Solvation in 1-ethyl-3-methylimidazolium chloride and 1-ethyl-3-methylimidazolium hexafluorophosphate is studied via molecular dynamics simulations by employing a diatomic solute as a probe. It is found that solvent fluctuations are chacterized by at least two distinct dynamics occurring on vastly different time scales\textemdash rapid subpicosecond dynamics arising mainly from anion translations and slow relaxation ascribed to anion and cation diffusions. Fast subpicosecond dynamics are responsible for more than 50\% of the entire relaxation of solvent fluctuations in the temperature range 350 K {$\leqslant$} T {$\leqslant$} 500 K. It is also found that solvent spectral shifts and reorganization free energies in these liquids are comparable to those in ambient water. \textcopyright{} 2003 American Institute of Physics.},
  file = {/Users/shyue/Zotero/storage/9DA9WBBC/2003 - Shim et al. - The Journal of Chemical Physics.pdf},
  journal = {The Journal of Chemical Physics},
  language = {en},
  number = {13}
}

@article{shinComparativeStudyTiS22014,
  title = {Comparative {{Study}} of {{TiS2}}/{{Li}}-{{In All}}-{{Solid}}-{{State Lithium Batteries Using Glass}}-{{Ceramic Li3PS4}} and {{Li10GeP2S12 Solid Electrolytes}}},
  author = {Shin, Bum Ryong and Nam, Young Jin and Oh, Dae Yang and Kim, Dong Hyeon and Kim, Jin Wook and Jung, Yoon Seok},
  year = {2014},
  volume = {146},
  pages = {395--402},
  issn = {00134686},
  doi = {10.1016/j.electacta.2014.08.139},
  file = {/Users/shyue/Zotero/storage/5E486JJQ/2014 - Shin et al. - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta}
}

@article{shinElectrochemicalPropertiesCarboncoated2006,
  title = {Electrochemical Properties of the Carbon-Coated {{LiFePO4}} as a Cathode Material for Lithium-Ion Secondary Batteries},
  author = {Shin, Ho Chul and Cho, Won Il and Jang, Ho},
  year = {2006},
  month = sep,
  volume = {159},
  pages = {1383--1388},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2005.12.043},
  file = {/Users/shyue/Zotero/storage/THZGMDRW/2006 - Shin, Cho, Jang - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {ac impedance,carbon coating,lithium iron phosphate,lithium-ion batteries},
  number = {2}
}

@article{shinModernDataAnalytics2019,
  title = {Modern Data Analytics Approach to Predict Creep of High-Temperature Alloys},
  author = {Shin, D. and Yamamoto, Y. and Brady, M.P. and Lee, S. and Haynes, J.A.},
  year = {2019},
  month = apr,
  volume = {168},
  pages = {321--330},
  issn = {13596454},
  doi = {10.1016/j.actamat.2019.02.017},
  abstract = {A breakthrough in alloy design often requires comprehensive understanding in complex multicomponent/multi-phase systems to generate novel material hypotheses. We introduce a modern data analytics workflow that leverages high-quality experimental data augmented with advanced features obtained from high-fidelity models. Herein, we use an example of a consistently-measured creep dataset of developmental high-temperature alloy combined with scientific alloy features populated from a highthroughput computational thermodynamic approach. Extensive correlation analyses provide ranking insights for most impactful alloy features for creep resistance, evaluated from a large set of candidate features suggested by domain experts. We also show that we can accurately train machine learning models by integrating high-ranking features obtained from correlation analyses. The demonstrated approach can be extended beyond incorporating thermodynamic features, with input from domain experts used to compile lists of features from other alloy physics, such as diffusion kinetics and microstructure evolution.},
  file = {/Users/shyue/Zotero/storage/G6VI9KY3/Shin et al. - 2019 - Modern data analytics approach to predict creep of.pdf},
  journal = {Acta Materialia},
  language = {en}
}

@article{shinRechargeableLiLiFePO42008,
  title = {Rechargeable {{Li}}/{{LiFePO4}} Cells Using {{N}}-Methyl-{{N}}-Butyl Pyrrolidinium Bis(Trifluoromethane Sulfonyl)Imide\textendash{{LiTFSI}} Electrolyte Incorporating Polymer Additives},
  author = {Shin, J and Basak, P and Kerr, J and Cairns, E},
  year = {2008},
  month = dec,
  volume = {54},
  pages = {410--414},
  issn = {00134686},
  doi = {10.1016/j.electacta.2008.07.062},
  file = {/Users/shyue/Zotero/storage/F2PWBLXE/2008 - Shin et al. - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta},
  number = {2}
}

@article{shinRevealingIntrinsicLi2016,
  title = {Revealing the {{Intrinsic Li Mobility}} in the {{Li}} \textbackslash textlesssub\textbackslash textgreater2\textbackslash textless/Sub\textbackslash textgreater {{MnO}} \textbackslash textlesssub\textbackslash textgreater3\textbackslash textless/Sub\textbackslash textgreater {{Lithium}}-Excess {{Material}}},
  author = {Shin, Yongwoo and Ding, Hong and Persson, Kristin A.},
  year = {2016},
  pages = {acs.chemmater.5b04862},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b04862},
  file = {/Users/shyue/Zotero/storage/A9P7ZY32/2016 - Shin, Ding, Persson - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{shinReviewCurrentDevelopments2013,
  title = {A Review of Current Developments in Non-Aqueous Redox Flow Batteries: {{Characterization}} of Their Membranes for Design Perspective},
  author = {Shin, Sung Hee and Yun, Sung Hyun and Moon, Seung Hyeon},
  year = {2013},
  volume = {3},
  pages = {9095--9116},
  issn = {20462069},
  doi = {10.1039/c3ra00115f},
  abstract = {The non-aqueous redox flow battery (RFB) is one of the emerging large-scale energy storage systems that may overcome the low energy density limited by breakdown of water at a high voltage in aqueous RFBs. Yet development of the non-aqueous RFB is at an early stage, so its components are not thoroughly understood. As a key component of non-aqueous RFBs, the role of the membrane is to suppress cross- contamination between the anolyte and catholyte confined in two separate compartments, and to transport the charge carrier ions selectively for the completion of the circuit during cell operation. In this review, recent studies on non-aqueous redox flow systems are summarized including redox couples, electrolytes, and systems including membranes. A focus is placed on comparison of battery performance in terms of the current and power density through membranes. In addition, we introduce syntheses and characterization of membranes used for non-aqueous RFBs. 1.},
  file = {/Users/shyue/Zotero/storage/LTZC8DXB/2013 - Shin, Yun, Moon - RSC Advances.pdf},
  journal = {RSC Advances},
  number = {24}
}

@article{shinSynergisticMultidopingEffects2015,
  title = {Synergistic Multi-Doping Effects on the {{Li7La3Zr2O12}} Solid Electrolyte for Fast Lithium Ion Conduction},
  author = {Shin, Dong Ok and Oh, Kyungbae and Kim, Kwang Man and Park, Kyu-Young and Lee, Byungju and Lee, Young-Gi and Kang, Kisuk},
  year = {2015},
  volume = {5},
  pages = {18053},
  issn = {2045-2322},
  doi = {10.1038/srep18053},
  file = {/Users/shyue/Zotero/storage/ZTEQ3DPE/2015 - Shin et al. - Scientific Reports.pdf},
  journal = {Scientific Reports}
}

@article{shirpourNewMaterialsBased2013,
  title = {New Materials Based on a Layered Sodium Titanate for Dual Electrochemical {{Na}} and {{Li}} Intercalation Systems},
  author = {Shirpour, Mona and Cabana, Jordi and Doeff, Marca},
  year = {2013},
  issn = {1754-5692},
  doi = {10.1039/c3ee41037d},
  abstract = {The electrochemical properties of materials derived from NaTi3O6(OH)\textbullet 2H2O have been investigated for the first time. The parent compound has a corrugated layered structure consisting of \{Ti6O14\}4- units with hydrated sodium cations and protons in the interlayer spaces. Upon heating to 600C, water is removed irreversibly, the interlayer distances become smaller, and connecting bonds between the octahedral layers 10 form. It was found that this material can reversibly intercalate both lithium and sodium. The initial specific discharge capacities, as measured in half-cells, varied with the state of hydration and the nature of the counter-electrode (Na or Li). The electrochemical potential showed a non-linear sloping dependence with degree of intercalation, indicative of a solid-solution mechanism of intercalation. The process was centered at a low average potential of about 0.3V vs. Na or Li, the lowest ever reported for 15 titanate-based Li hosts. The higher density and potential for higher rate capability of this compound, in comparison to carbonaceous materials with similar voltage and reversible capacities, make a compelling case for its development as an anode material, for both lithium and sodium ion batteries.},
  journal = {Energy \& Environmental Science},
  number = {207890}
}

@article{shishkinAccurateQuasiparticleSpectra2007,
  title = {Accurate Quasiparticle Spectra from Self-Consistent {{GW}} Calculations with Vertex Corrections},
  author = {Shishkin, M. and Marsman, M. and Kresse, G.},
  year = {2007},
  month = dec,
  volume = {99},
  pages = {246403},
  issn = {00319007},
  doi = {10.1103/PhysRevLett.99.246403},
  abstract = {Self-consistent GW calculations, maintaining only the quasiparticle part of the Green's function G, are reported for a wide class of materials, including small gap semiconductors and large gap insulators. We show that the inclusion of the attractive electron-hole interaction via an effective nonlocal exchange correlation kernel is required to obtain accurate band gaps in the framework of self-consistent GW calculations. If these are accounted for via vertex corrections in W, the band gaps are found to be within a few percent of the experimental values.},
  journal = {Physical Review Letters},
  number = {24},
  pmid = {18233465}
}

@article{shiUnderstandingElectrochemicalProperties2018,
  title = {Understanding the {{Electrochemical Properties}} of {{Naphthalene Diimide}}: {{Implication}} for {{Stable}} and {{High}}-{{Rate Lithium}}-{{Ion Battery Electrodes}}},
  author = {Shi, Yang and Tang, Hanmei and Jiang, Shengli and Kayser, Laure V. and Li, Mingqian and Liu, Fang and Ji, Fei and Lipomi, Darren J. and Ong, Shyue Ping and Chen, Zheng},
  year = {2018},
  month = may,
  volume = {30},
  pages = {3508--3517},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.8b01304},
  abstract = {Redox-active organic molecules have attracted much attention as alternatives to transition metal-based electrodes for lithium-ion batteries due to their low cost and large abundance. However, the relatively low cycling stability still prevents some of the most promising molecules to be used as lithium-ion electrodes. Herein, we used 1,4,5,8-naphthalenediimide (NDI) as a model molecule to systematically investigate its intrinsic electrochemical property, including its electrolyte compatibility, maximum capacity, cycling stability and rate capability in different organic electrolytes. Extensive physicochemical characterization, electrochemical measurement and density function theory (DFT) calculation together show that the electrode-electrolyte interaction is the key factor determining its specific capacity and cycling stability. With a proper selection of electrolytes, NDI molecule, which was considered to be not stable for lithium storage, can achieve near theoretical capacity (based on 2-electron reaction), very high rate capability and high cycling stability. This study suggests the importance of understanding the fundamental electrode-electrolyte interactions in designing high-performance organic electrodes.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/VVPNIKWU/2018 - Shi et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {10}
}

@book{shollDensityFunctionalTheory2009,
  title = {Density {{Functional Theory}}: {{A Practical Introduction}}},
  author = {Sholl, David and Steckel, Janice A},
  year = {2009},
  edition = {First},
  publisher = {{Wiley-Interscience}},
  keywords = {0470373172,Chemie,Chemistry,Chemistry - Physical \& Theoretical,Condensed matter physics (liquid state \& solid sta,David Sholl,Density Functional Theory: A Practical Introductio,Density functionals,Janice A Steckel,Materials science,Mathematical physics,Mechanical Engineering,Physical chemistry,Physics - Condensed Matter,Physics - Mathematical \& Computational,Quantum chemistry,Science,SCIENCE / Chemistry / Physical \& Theoretical,Science / Physics / Condensed Matter,Science / Physics / Mathematical \& Computational,Science/Mathematics,Wiley-Interscience}
}

@article{shonPropertiesNanostructuredTiCN2013,
  title = {Properties of {{Nanostructured TiCN}} and {{TiCN}}\–{{TiAl Hard Materials Sintered}} by the {{High}}-{{Frequency Induction}}-{{Heating}}},
  author = {Shon, In-Jin and Kang, Hyun-Su and Du, Song-Lee and Hwang, Junyeon and Lim, Jae-Won},
  year = {2013},
  volume = {54},
  pages = {2069--2074},
  issn = {1345-9678, 1347-5320},
  doi = {10.2320/matertrans.M2013200},
  file = {/Users/shyue/Zotero/storage/MYR3T7AF/Shon et al. - 2013 - Properties of Nanostructured TiCN and TiCN&ndash\;T.pdf},
  journal = {MATERIALS TRANSACTIONS},
  language = {en},
  number = {10}
}

@article{shonPropertiesRapidConsolidation2014,
  title = {Properties and {{Rapid Consolidation}} of {{Nanostructured TiC}} and {{TiC}}\–{{TiAl Hard Materials}} by {{High}}-{{Frequency Induction Heating}}},
  author = {Shon, In-Jin and Kwon, Hanjung and Jo, Hyoung-Gon},
  year = {2014},
  volume = {55},
  pages = {1363--1366},
  issn = {1345-9678, 1347-5320},
  doi = {10.2320/matertrans.M2014160},
  file = {/Users/shyue/Zotero/storage/YYTWUXTI/Shon et al. - 2014 - Properties and Rapid Consolidation of Nanostructur.pdf},
  journal = {MATERIALS TRANSACTIONS},
  language = {en},
  number = {8}
}

@article{shpyrkoDirectMeasurementAntiferromagnetic2007,
  title = {Direct Measurement of Antiferromagnetic Domain Fluctuations},
  shorttitle = {Nature},
  author = {Shpyrko, O G and Isaacs, E D and Logan, J M and Feng, Yejun and Aeppli, G and Jaramillo, R and Kim, H C and Rosenbaum, T F and Zschack, P and Sprung, M and Narayanan, S and Sandy, A R},
  year = {2007},
  month = may,
  volume = {447},
  pages = {68--71},
  issn = {0028-0836},
  doi = {10.1038/nature05776},
  abstract = {Measurements of magnetic noise emanating from ferromagnets owing to domain motion were first carried out nearly 100 years ago, and have underpinned much science and technology. Antiferromagnets, which carry no net external magnetic dipole moment, yet have a periodic arrangement of the electron spins extending over macroscopic distances, should also display magnetic noise. However, this must be sampled at spatial wavelengths of the order of several interatomic spacings, rather than the macroscopic scales characteristic of ferromagnets. Here we present a direct measurement of the fluctuations in the nanometre-scale superstructure of spin- and charge-density waves associated with antiferromagnetism in elemental chromium. The technique used is X-ray photon correlation spectroscopy, where coherent X-ray diffraction produces a speckle pattern that serves as a 'fingerprint' of a particular magnetic domain configuration. The temporal evolution of the patterns corresponds to domain walls advancing and retreating over micrometre distances. This work demonstrates a useful measurement tool for antiferromagnetic domain wall engineering, but also reveals a fundamental finding about spin dynamics in the simplest antiferromagnet: although the domain wall motion is thermally activated at temperatures above 100 K, it is not so at lower temperatures, and indeed has a rate that saturates at a finite value-consistent with quantum fluctuations-on cooling below 40 K.},
  journal = {Nature},
  number = {7140},
  pmid = {17476263}
}

@article{shuElectrochemicalIntercalationLithium1993,
  title = {Electrochemical {{Intercalation}} of {{Lithium}} into {{Graphite}}},
  author = {Shu, Z. X. and McMillan, R. S. and Murray, J. J.},
  year = {1993},
  volume = {140},
  pages = {922},
  issn = {00134651},
  doi = {10.1149/1.2056228},
  file = {/Users/shyue/Zotero/storage/H7WQBT73/1993 - Shu, McMillan, Murray - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {4}
}

@article{shuklaMaterialsNextgenerationLithium2008,
  title = {Materials for Next-Generation Lithium Batteries},
  author = {Shukla, AK and Kumar, TP},
  year = {2008},
  month = apr,
  volume = {94},
  pages = {314},
  issn = {1361-6528},
  doi = {10.1088/0957-4484/20/15/155705},
  abstract = {Porous carbon nanofibers were prepared by the electrospinning of a bicomponent polymer solution, followed by thermal treatments under different atmospheres. The surface morphology, thermal properties, and crystalline features of these nanofibers were characterized using various analytic techniques, and it was found that they were formed with turbostratically disordered graphene sheets and had small pores and large surface areas. The unique structure of these porous carbon nanofibers resulted in good electrochemical performance such as high reversible capacity and good cycle stability when they were used as anodes for rechargeable lithium-ion batteries.},
  file = {/Users/shyue/Zotero/storage/UK9XLCAM/2008 - Shukla, Kumar - Current Science.pdf},
  journal = {Current Science},
  keywords = {a battery is an,battery safety,chemical energy stored in,electrochemical device that converts,ies,into,ionic liquids,its active materials directly,lithium batter-,nanomaterials,organic radical battery,the},
  number = {3},
  pmid = {19420557}
}

@article{shunmugasundaramHighCapacityLiRich2015,
  title = {High {{Capacity Li}}-{{Rich Positive Electrode Materials}} with {{Reduced First}}-{{Cycle Irreversible Capacity Loss}}},
  author = {Shunmugasundaram, Ramesh and Arumugam, Rajalakshmi Senthil and Dahn, J R},
  year = {2015},
  doi = {10.1021/cm504583y},
  file = {/Users/shyue/Zotero/storage/7ZZ6EZR4/2015 - Shunmugasundaram, Arumugam, Dahn - Unknown.pdf}
}

@article{shuSearchingStableNaordered2007,
  title = {Searching for Stable {{Na}}-Ordered Phases in Single-Crystal Samples of {$\gamma$}-{{NaxCoO2}}},
  author = {Shu, G. and Prodi, Andrea and Chu, S. and Lee, Y. and Sheu, H. and Chou, F.},
  year = {2007},
  month = nov,
  volume = {76},
  pages = {184115},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.76.184115},
  file = {/Users/shyue/Zotero/storage/PS3JZFHS/2007 - Shu et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {18}
}

@article{shuSodiumionDiffusionOrdering2008,
  title = {Sodium-Ion Diffusion and Ordering in Single-Crystal {{P2}}-{{NaxCoO2}}},
  author = {Shu, G. and Chou, F.},
  year = {2008},
  month = aug,
  volume = {78},
  pages = {3--6},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.78.052101},
  abstract = {Sodium-ion self-diffusion in P2-NaxCoO2 has been studied using a single crystal as an electrode. Mass transport and thermodynamic properties of Na ions were measured by the potentiostatic intermittent titration technique on a single-crystal electrode with greater accuracy under well-defined diffusion geometry. Excluding the significantly slower diffusion behavior near particular Na ordered phases, average diffusion coefficients DNa are extracted to be 1.20.510-7 cm2 / s for x0.5 and 4.10.510-8 cm2 / s for x0.5, respectively. The existence of stable phases with special Na ordering of x0.25, 0.33, 0.43, 0.5, 0.55, and 0.71 are verified by either the maximum or diverging signature of the x-dependent self-diffusion coefficients.},
  file = {/Users/shyue/Zotero/storage/S7P3LCTK/2008 - Shu, Chou - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {5}
}

@article{shvetsovQuantumchemicalPredictionLuminescent2015,
  title = {Quantum-Chemical Prediction of the Luminescent Properties of {{Eu0}}.{{33Zr2}}({{PO4}})3},
  author = {Shvetsov, a. E. and Koryttseva, a. K.},
  year = {2015},
  volume = {85},
  pages = {527--532},
  issn = {1070-3632},
  doi = {10.1134/S1070363215030020},
  file = {/Users/shyue/Zotero/storage/7QD6KI4J/2015 - Shvetsov, Koryttseva - Russian Journal of General Chemistry.pdf},
  journal = {Russian Journal of General Chemistry},
  keywords = {10,1134,be an active component,clusters,doi,eu 3,ion,ion is known to,luminescence excitation spectrum,nasicon,of,pseudopotentials,s1070363215030020,td dft,the eu 3,time-dependent density functional theory},
  number = {3}
}

@article{silverGeneralReinforcementLearning2018,
  title = {A General Reinforcement Learning Algorithm That Masters Chess, Shogi, and {{Go}} through Self-Play},
  author = {Silver, David and Hubert, Thomas and Schrittwieser, Julian and Antonoglou, Ioannis and Lai, Matthew and Guez, Arthur and Lanctot, Marc and Sifre, Laurent and Kumaran, Dharshan and Graepel, Thore and Lillicrap, Timothy and Simonyan, Karen and Hassabis, Demis},
  year = {2018},
  volume = {362},
  pages = {1140--1144},
  issn = {0036-8075},
  doi = {10.1126/science.aar6404},
  abstract = {\textbackslash textlessp\textbackslash textgreaterThe game of chess is the longest-studied domain in the history of artificial intelligence. The strongest programs are based on a combination of sophisticated search techniques, domain-specific adaptations, and handcrafted evaluation functions that have been refined by human experts over several decades. By contrast, the AlphaGo Zero program recently achieved superhuman performance in the game of Go by reinforcement learning from self-play. In this paper, we generalize this approach into a single AlphaZero algorithm that can achieve superhuman performance in many challenging games. Starting from random play and given no domain knowledge except the game rules, AlphaZero convincingly defeated a world champion program in the games of chess and shogi (Japanese chess), as well as Go.\textbackslash textless/p\textbackslash textgreater},
  file = {/Users/shyue/Zotero/storage/V8JLM8AK/2018 - Silver et al. - Science.pdf},
  journal = {Science},
  number = {6419}
}

@article{silverMasteringGameGo2017,
  title = {Mastering the Game of {{Go}} without Human Knowledge},
  author = {Silver, David and Schrittwieser, Julian and Simonyan, Karen and Antonoglou, Ioannis and Huang, Aja and Guez, Arthur and Hubert, Thomas and Baker, Lucas and Lai, Matthew and Bolton, Adrian and Chen, Yutian and Lillicrap, Timothy and Hui, Fan and Sifre, Laurent and Van Den Driessche, George and Graepel, Thore and Hassabis, Demis},
  year = {2017},
  volume = {550},
  pages = {354--359},
  issn = {14764687},
  doi = {10.1038/nature24270},
  abstract = {Starting from zero knowledge and without human data, AlphaGo Zero was able to teach itself to play Go and to develop novel strategies that provide new insights into the oldest of games.},
  file = {/Users/shyue/Zotero/storage/V2CADEDJ/2017 - Silver et al. - Nature.pdf},
  journal = {Nature},
  number = {7676},
  pmid = {29052630}
}

@article{silvesterElectrochemistryRoomTemperature2006,
  title = {Electrochemistry in {{Room Temperature Ionic Liquids}}: {{A Review}} and {{Some Possible Applications}}},
  author = {Silvester, DS and Compton, RG},
  year = {2006},
  volume = {220},
  pages = {1247--1274},
  file = {/Users/shyue/Zotero/storage/AI34DRK2/2006 - Silvester, Compton - Zeitschrift fur Physikalische Chemie.pdf},
  journal = {Zeitschrift fur Physikalische Chemie}
}

@article{singh-millerEffectCounterionsInteractions2006,
  title = {Effect of Counterions on the Interactions of Charged Oligothiophenes.},
  author = {{Singh-Miller}, Nicholas E. and Scherlis, Damian A and Marzari, Nicola},
  year = {2006},
  month = dec,
  volume = {110},
  pages = {24822--6},
  issn = {1520-6106},
  doi = {10.1021/jp063478j},
  abstract = {The functionality of conjugated polymer systems often relies on oxidations or reductions, in most cases mediated by the presence of counterions. The effect that the common counterion hexafluorophosphate (PF6-) has on the intermolecular interactions between charged oligothiophenes is investigated here using ab initio quantum chemistry methods. Counterions are explicitly included in the simulations of oxidized oligothiophenes and in the dimerization process. Our calculations provide quantitative and qualitative insight into the intermolecular interactions in oligothiophene-counterion systems and show that the intermolecular pi-stacking of oligothiophenes is not adversely affected by the presence of counterions and that in fact oligothiophene dimerization is further stabilized by their presence.},
  file = {/Users/shyue/Zotero/storage/SNHLGKVH/2006 - Singh-Miller, Scherlis, Marzari - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  number = {49},
  pmid = {17149900}
}

@article{singh-millerSurfaceEnergiesWork2009,
  title = {Surface Energies, Work Functions, and Surface Relaxations of Low-Index Metallic Surfaces from First Principles},
  author = {{Singh-Miller}, Nicholas E. and Marzari, Nicola},
  year = {2009},
  volume = {80},
  pages = {1--9},
  issn = {10980121},
  doi = {10.1103/PhysRevB.80.235407},
  abstract = {We study the relaxations, surface energies, and work functions of low index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalized gradient approximation. We study here the (100), (110), and (111) surfaces of Al, Pd, Pt, and Au and the (0001) surface of Ti, chosen for their use as contact or lead materials in nanoscale devices. We consider clean, mostly non-reconstructed surfaces in the slab-supercell approximation. Particular attention is paid to the convergence of these quantities with respect to slab thickness; furthermore, different methodologies for the calculation of work functions and surfaces energies are compared. We find that the use of bulk references for calculations of surface energies and work functions can be detrimental to convergence unless numerical grids are closely matched, especially when surface relaxations are being considered. Our results and comparison show that calculated values often do not quantitatively match experimental values. This may be understandable for the surface relaxations and surface energies, where experimental values can have large error, but even for the work functions, neither local nor semi-local functionals emerge as an accurate choice for every case.},
  file = {/Users/shyue/Zotero/storage/XJJSNR2P/2009 - Singh-Miller, Marzari - Physical Review B - Condensed Matter and Materials Physics.pdf},
  journal = {Physical Review B - Condensed Matter and Materials Physics},
  number = {23},
  pmid = {273228800103}
}

@article{sinkovitsDataIntensiveAnalysis2011,
  title = {Data Intensive Analysis on the Gordon High Performance Data and Compute System},
  author = {Sinkovits, Robert S. and Cicotti, Pietro and Strande, Shawn and Tatineni, Mahidhar and Rodriguez, Paul and Wolter, Nicole and Balac, Natasha},
  year = {2011},
  pages = {747},
  doi = {10.1145/2020408.2020526},
  file = {/Users/shyue/Zotero/storage/YHMMN3UL/2011 - Sinkovits et al. - Proceedings of the 17th ACM SIGKDD international conference on Knowledge discovery and data mining - KDD '11.pdf},
  journal = {Proceedings of the 17th ACM SIGKDD international conference on Knowledge discovery and data mining - KDD '11},
  keywords = {data intensive applications,data mining,flash memory,high-performance computing,machine learning,vsmp}
}

@article{sinnottThreeDecadesManybody2012,
  title = {Three Decades of Many-Body Potentials in Materials Research},
  author = {Sinnott, Susan B and Brenner, Donald W},
  year = {2012},
  month = may,
  volume = {37},
  pages = {469--473},
  journal = {Mrs Bulletin},
  number = {05}
}

@article{sipesMULTIVARIATETIMESERIES2013,
  title = {A {{MULTIVARIATE TIME SERIES CLASSIFICATION METHOD FOR STREAMING DATA USING TEMPORAL METAFEATURE ABSTRACTIONS}}},
  author = {SIPES, TAMARA and BALAC, NATASHA and KARIMABADI, HOMA and WOLTER, NICOLE and NUNES, KENNETH and ROBERTS, AARON},
  year = {2013},
  month = jun,
  volume = {07},
  pages = {173--183},
  issn = {1793-351X},
  doi = {10.1142/S1793351X13400084},
  journal = {International Journal of Semantic Computing},
  number = {02}
}

@article{siqueiraLanthanideOrthoantimonateLight2014,
  title = {Lanthanide {{Orthoantimonate Light Emitters}}: {{Structural}}, {{Vibrational}}, and {{Optical Properties}}},
  author = {Siqueira, Kisla P. F. and Lima, Patr{\'i}cia P. and Ferreira, Rute a. S. and Carlos, Lu{\'i}s D. and Bittar, Eduardo M. and Granado, Eduardo and Gonz{\'a}lez, Juan Carlos and Abelenda, Arturo and Moreira, Roberto L. and Dias, Anderson},
  year = {2014},
  month = nov,
  volume = {26},
  pages = {6351--6360},
  issn = {0897-4756},
  doi = {10.1021/cm502504b},
  file = {/Users/shyue/Zotero/storage/9AQSMJK9/2014 - Siqueira et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {22}
}

@article{sirbulyHydrogenSensingSubwavelength2008,
  title = {Hydrogen {{Sensing}} with {{Subwavelength Optical Waveguides}} via {{Porous Silsesquioxane}}-{{Palladium Nanocomposites}}},
  author = {Sirbuly, Donald J. and L{\'e}tant, Sonia E. and Ratto, Timothy V.},
  year = {2008},
  month = dec,
  volume = {20},
  pages = {4724--4727},
  issn = {09359648},
  doi = {10.1002/adma.200800890},
  journal = {Advanced Materials},
  number = {24}
}

@article{sirenkoCosteffectiveEcologicallySafe2008,
  title = {Cost-Effective and Ecologically Safe Electrolyte for Lithium Batteries},
  author = {Sirenko, I and Potapenko, AV and Prisiazshnyi, VD},
  year = {2008},
  volume = {175},
  pages = {581--585},
  doi = {10.1016/j.jpowsour.2007.08.114},
  file = {/Users/shyue/Zotero/storage/TFTIVJPD/2008 - Sirenko, Potapenko, Prisiazshnyi - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {batteries requires cost-effective,battery,characteristics,electroconductivity,electrolyte,electrolytes that would have,lithium manganate spinel,lithium salt,mass manufacture of lithium,the acceptable electrochemical,wide range potentials of}
}

@article{siriwardanaMethimazoleBasedIonicLiquids2008,
  title = {Methimazole-{{Based Ionic Liquids}}},
  author = {Siriwardana, AI and Crossley, IR and Torriero, AAJ and Burgar, IM and Dunlop, NF and Bond, AM and Deacon, GB and Macfarlane, DR},
  year = {2008},
  volume = {73},
  pages = {4676--4679},
  file = {/Users/shyue/Zotero/storage/MVB33XAW/2008 - Siriwardana et al. - Journal of Organic Chemistry.pdf},
  journal = {Journal of Organic Chemistry},
  number = {d}
}

@article{sistikSimulationsPhotoemissionEquilibrium2011,
  title = {Simulations of Photoemission and Equilibrium Redox Processes of Ionic Liquids: The Role of Ion Pairing and Long-Range Polarization.},
  author = {Si{\v s}t{\'i}k, Luk{\'a}{\v s} and On{\v c}{\'a}k, Milan and Slav{\'i}{\v c}ek, Petr},
  year = {2011},
  month = jul,
  volume = {13},
  pages = {11998--2007},
  issn = {1463-9084},
  doi = {10.1039/c1cp20570f},
  abstract = {We have studied oxidation and reduction of ionic liquids using methods of theoretical chemistry. In particular, we have modeled photoelectron spectra of 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([emim][Tf(2)N]) and 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([bmim][Tf(2)N]) ionic liquids and their components. We have considered ion pairs in the gas phase and solvated in the water represented by a dielectric continuum. We have also characterized the isolated cation and anion of the ionic liquids. The calculated quantities have been compared with available experiments. The photoelectron spectra were modeled within linearized reflection approximation, using a composite ab initio approach based on combination of the MP2 method for the ground state, the PMP2 method for the first ionized electronic state and the TDDFT method to estimate the higher ionization energies. We have also briefly explored energetics of processes following the vertical electron attachment/detachment. Our calculations were able to reproduce the measured photoelectron spectra. We have shown that the valence photoelectron spectrum results from simultaneous ionization from many molecular orbitals. In the threshold region, the electron is ejected from the anion in the gas phase ion pair while the cationic moiety is ionized when the ion pair is solvated. We have investigated the effect of both short-range and long-range interactions on the ionization characteristics, showing that the long-range polarization of the solvent effectively screens the specific short-range interactions. The large difference between the HOMO-LUMO gap and the electrochemical window has been rationalized in terms of relaxation following the redox processes, i.e. solute and solvent geometric relaxation and reactions, e.g. dimerization of the imidazolium radical formed during the reduction.},
  journal = {Physical chemistry chemical physics : PCCP},
  number = {25},
  pmid = {21625700}
}

@article{sitRealisticQuantitativeDescriptions2006,
  title = {Realistic Quantitative Descriptions of Electron Transfer Reactions: {{Diabatic}} Free-Energy Surfaces from First-Principles Molecular Dynamics},
  author = {Sit, P H -L. and Cococcioni, Matteo and Marzari, Nicola},
  year = {2006},
  month = jul,
  volume = {97},
  pages = {28303},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.97.028303},
  abstract = {A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the transfer of an electron at any given ionic configuration (the Marcus energy gap) is accurately assessed within ground-state density-functional theory via a novel penalty functional for oxidation-reduction reactions that appropriately acts on the electronic degrees of freedom alone. The self-interaction error intrinsic to common exchange-correlation functionals is also corrected by the same penalty functional. The diabatic free-energy surfaces are then constructed from umbrella sampling on large ensembles of configurations. As a paradigmatic case study, the self-exchange reaction between ferrous and ferric ions in water is studied in detail.},
  file = {/Users/shyue/Zotero/storage/SGX3VBXI/2006 - Sit, Cococcioni, Marzari - Physical Review Letter.pdf},
  journal = {Physical Review Letter}
}

@article{siuEnablingMultielectronReaction2018,
  title = {Enabling Multi-Electron Reaction of {$\epsilon$}-{{VOPO}} \textbackslash textlesssub\textbackslash textgreater4\textbackslash textless/Sub\textbackslash textgreater to Reach Theoretical Capacity for Lithium-Ion Batteries},
  author = {Siu, Carrie and Seymour, Ieuan D. and Britto, Sylvia and Zhang, Hanlei and Rana, Jatinkumar and Feng, Jun and Omenya, Fredrick O. and Zhou, Hui and Chernova, Natasha A. and Zhou, Guangwen and Grey, Clare P. and Piper, Louis F. J. and Whittingham, M. Stanley},
  year = {2018},
  volume = {1},
  pages = {4--7},
  issn = {1359-7345},
  doi = {10.1039/C8CC02386G},
  abstract = {\textbackslash textlessp\textbackslash textgreater Synthesizing highly crystalline nano-sized {$\epsilon$}-VOPO \textbackslash textlesssub\textbackslash textgreater4\textbackslash textless/sub\textbackslash textgreater particles is the key to achieve theoretical capacity of 2 Li \textbackslash textlesssup\textbackslash textgreater+\textbackslash textless/sup\textbackslash textgreater intercalation in lithium-ion batteries. \textbackslash textless/p\textbackslash textgreater},
  file = {/Users/shyue/Zotero/storage/2KJ8YWWU/2018 - Siu et al. - Chemical Communications.pdf},
  journal = {Chemical Communications}
}

@article{skeltonThermalPhysicsLead2014,
  title = {Thermal Physics of the Lead Chalcogenides {{PbS}}, {{PbSe}}, and {{PbTe}} from First Principles},
  author = {Skelton, Jonathan M. and Parker, Stephen C. and Togo, Atsushi and Tanaka, Isao and Walsh, Aron},
  year = {2014},
  volume = {89},
  pages = {1--10},
  issn = {1550235X},
  doi = {10.1103/PhysRevB.89.205203},
  abstract = {The lead chalcogenides represent an important family of functionalmaterials, in particular due to the benchmark high-temperature thermoelectric performance of PbTe. A number of recent investigations, experimental and theoretical, have aimed to gather insight into their unique lattice dynamics and electronic structure. However, the majority of first-principles modeling has been performed at fixed temperatures, and there has been no comprehensive and systematic computational study of the effect of temperature on the material properties. We report a comparative lattice-dynamics study of the temperature dependence of the properties of PbS, PbSe, and PbTe, focusing particularly on those relevant to thermoelectric performance, viz. phonon frequencies, lattice thermal conductivity, and electronic band structure. Calculations are performed within the quasiharmonic approximation, with the inclusion of phonon-phonon interactions frommany-body perturbation theory, which are used to compute phonon lifetimes and predict the lattice thermal conductivity. The results are critically compared against experimental data and other calculations, and add insight to ongoing research on the PbX compounds in relation to the off-centering of Pb at high temperatures, which is shown to be related to phonon softening. The agreement with experiment suggests that this method could serve as a straightforward, powerful, and generally applicable means of investigating the temperature dependence of material properties from first principles.},
  file = {/Users/shyue/Zotero/storage/ZI3TUBD7/2014 - Skelton et al. - Physical Review B - Condensed Matter and Materials Physics.pdf},
  journal = {Physical Review B - Condensed Matter and Materials Physics},
  number = {20}
}

@article{skulasonTheoreticalEvaluationPossible2012,
  title = {A Theoretical Evaluation of Possible Transition Metal Electro-Catalysts for {{N2}} Reduction.},
  author = {Sk{\'u}lason, Egill and Bligaard, Thomas and Gudmundsd{\'o}ttir, Sigr{\'i}dur and Studt, Felix and Rossmeisl, Jan and {Abild-Pedersen}, Frank and Vegge, Tejs and J{\'o}nsson, Hannes and N{\o}rskov, Jens K},
  year = {2012},
  month = jan,
  volume = {14},
  pages = {1235--45},
  issn = {1463-9084},
  doi = {10.1039/c1cp22271f},
  abstract = {Theoretical studies of the possibility of forming ammonia electrochemically at ambient temperature and pressure are presented. Density functional theory calculations were used in combination with the computational standard hydrogen electrode to calculate the free energy profile for the reduction of N(2) admolecules and N adatoms on several close-packed and stepped transition metal surfaces in contact with an acidic electrolyte. Trends in the catalytic activity were calculated for a range of transition metal surfaces and applied potentials under the assumption that the activation energy barrier scales with the free energy difference in each elementary step. The most active surfaces, on top of the volcano diagrams, are Mo, Fe, Rh, and Ru, but hydrogen gas formation will be a competing reaction reducing the faradaic efficiency for ammonia production. Since the early transition metal surfaces such as Sc, Y, Ti, and Zr bind N-adatoms more strongly than H-adatoms, a significant production of ammonia compared with hydrogen gas can be expected on those metal electrodes when a bias of -1 V to -1.5 V vs. SHE is applied. Defect-free surfaces of the early transition metals are catalytically more active than their stepped counterparts.},
  journal = {Physical chemistry chemical physics : PCCP},
  number = {3},
  pmid = {22146855}
}

@article{slaterSodiumIonBatteries2013,
  title = {Sodium-{{Ion Batteries}}},
  author = {Slater, Michael D. and Kim, Donghan and Lee, Eungje and Johnson, Christopher S.},
  year = {2013},
  month = feb,
  volume = {23},
  pages = {947--958},
  issn = {1616301X},
  doi = {10.1002/adfm.201200691},
  abstract = {The status of ambient temperature sodium ion batteries is reviewed in light of recent developments in anode, electrolyte and cathode materials. These devices, although early in their stage of development, are promising for large-scale grid storage applications due to the abundance and very low cost of sodium-containing precursors used to make the components. The engineering knowledge developed recently for highly successful Li ion batteries can be leveraged to ensure rapid progress in this area, although different electrode materials and electrolytes will be required for dual intercalation systems based on sodium. In particular, new anode materials need to be identifi ed, since the graphite anode, commonly used in lithium systems, does not intercalate sodium to any appreciable extent. A wider array of choices is available for cathodes, including high performance layered transition metal oxides and polyanionic compounds. Recent developments in electrodes are encouraging, but a great deal of research is necessary, particularly in new electrolytes, and the understanding of the SEI fi lms. The engineering modeling calculations of Na-ion battery energy density indicate that 210 Wh kg - 1 in gravimetric energy is possible for Na-ion batteries compared to existing Li-ion technology if a cathode capacity of 200 mAh g - 1 and a 500 mAh g - 1 anode can be discovered with an average cell potential of 3.3 V.},
  file = {/Users/shyue/Zotero/storage/98F28GXH/2013 - Slater et al. - Advanced Functional Materials(2).pdf;/Users/shyue/Zotero/storage/PSX5IGR9/2013 - Slater et al. - Advanced Functional Materials.pdf},
  journal = {Advanced Functional Materials},
  number = {8}
}

@article{smetSelectingConversionPhosphors2011,
  title = {Selecting {{Conversion Phosphors}} for {{White Light}}-{{Emitting Diodes}}},
  author = {Smet, Philippe F. and Parmentier, Anthony B. and Poelman, Dirk},
  year = {2011},
  volume = {158},
  pages = {R37},
  issn = {00134651},
  doi = {10.1149/1.3568524},
  abstract = {Light emitting diodes (LEDs) are on the verge of a breakthrough in general lighting, due to their rapidly improving efficiency. Currently, white LEDs with high color rendering are mainly based on wavelength conversion by one or more phosphor materials. This Review first describes how to quantify the quality of a light source, discussing the color rendering index (CRI) and alternative color quality indices. Then, six main criteria are identified and discussed, which should be fulfilled by a phosphor candidate to be considered for actual application in LEDs. These criteria deal with the shape and position of the emission and the excitation spectra, the thermal quenching behavior, the quantum efficiency, the chemical and thermal stability and finally with the occurrence of saturation effects. Based on these criteria, the most common dopant ions (broad-band emitting Eu2+, Ce3+ and Mn2+, line- emitting rare earth ions,...) and host compounds (garnets, sulfides, (oxy)nitrides,...) are evaluated. Although many phosphor materials have been proposed in literature in recent years, the number of phosphors effectively fulfilling all six requirements is relatively small.},
  file = {/Users/shyue/Zotero/storage/PRU6HAQE/2011 - Smet, Parmentier, Poelman - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {6}
}

@article{smithDLPOLYApplication2002,
  title = {{{DL}}\_{{POLY}}: Application to Molecular Simulation},
  author = {Smith, W. and Yong, C.W. and Rodger, P.M.},
  year = {2002},
  month = jan,
  volume = {28},
  pages = {385--471},
  issn = {0892-7022},
  doi = {10.1080/08927020290018769},
  abstract = {DL-POLY is a general-purpose molecular dynamics simulation package, which was developed by Daresbury Laboratory in the mid-1990s for the molecular simulation community in the United Kingdom. The package now has a world-wide user base and applications in many areas of molecular Simulation. In this article we briefly review the history and design of the package and highlight some recent applications in the areas of, liquids and solutions; spectroscopy; ionic solids; molecular crystals; polymers; glasses; membranes; proteins; solid and liquid interfaces; catalysis; liquid crystals; intercalation and clathrates; and novel systems. The strengths and weaknesses of the code and its future in the near term are also discussed.},
  file = {/Users/shyue/Zotero/storage/EJDP2E6F/2002 - Smith, Yong, Rodger - Molecular Simulation.pdf},
  journal = {Molecular Simulation},
  keywords = {ATOM FORCE-FIELD,ATOMISTIC SIMULATION,catalysis,COMPUTER-SIMULATIONS,crystal structure,diffusion,DIPOLE CORRELATION,DL_POLY,DYNAMICS SIMULATION,interfaces,LIQUID WATER,liquids,MD,membranes,molecular dynamics,NEUTRON-SCATTERING SPECTRA,nuclear magnetic resonance,partial radial distribution function,polymers,POTENTIAL FUNCTIONS,proteins,solutions,spectroscopy,SUPEROXIDE-DISMUTASE,TERPHENYL MIXED-CRYSTALS},
  number = {5}
}

@article{smithDLPOLYGeneralpurpose1996,
  title = {{{DL}}\_{{POLY}}\_2.0: {{A}} General-Purpose Parallel Molecular Dynamics Simulation Package},
  author = {Smith, W and Forester, T R},
  year = {1996},
  month = jun,
  volume = {14},
  pages = {136--141},
  issn = {02637855},
  doi = {10.1016/S0263-7855(96)00043-4},
  abstract = {DL\_POLY\_2.0 is a general-purpose parallel molecular dynamics simulation package developed at Daresbury Laboratory under the auspices of the Council for the Central Laboratory of the Research Councils. Written to support academic research, it has a wide range of applications and is designed to run on a wide range of computers: from single processor workstations to parallel supercomputers. Its structure, functionality, performance, and availability are described.},
  file = {/Users/shyue/Zotero/storage/8F8KIPUG/1996 - Smith, Forester - Journal of Molecular Graphics.pdf},
  journal = {Journal of Molecular Graphics},
  keywords = {MD},
  number = {3}
}

@article{smithGuestEditorialDL2006,
  title = {Guest {{Editorial}}: {{DL}}\_{{POLY}}-Applications to Molecular Simulation {{II}}},
  author = {Smith, W.},
  year = {2006},
  month = oct,
  volume = {32},
  pages = {933--933},
  issn = {0892-7022},
  doi = {10.1080/08927020600987201},
  file = {/Users/shyue/Zotero/storage/7PGKKIMB/2006 - Smith - Molecular Simulation.pdf},
  journal = {Molecular Simulation},
  keywords = {MD},
  number = {12}
}

@article{smithLayeredHybridPerovskite2014,
  title = {A {{Layered Hybrid Perovskite Solar}}-{{Cell Absorber}} with {{Enhanced Moisture Stability}}},
  author = {Smith, Ian C and Hoke, Eric T and {Solis-Ibarra}, Diego and McGehee, Michael D. and Karunadasa, Hemamala I},
  year = {2014},
  month = oct,
  volume = {53},
  pages = {11232--11235},
  issn = {14337851},
  doi = {10.1002/anie.201406466},
  journal = {Angewandte Chemie International Edition},
  number = {42}
}

@article{smithMolecularDynamicsSimulation2009,
  title = {A Molecular Dynamics Simulation Study of {{LiFePO4}}/Electrolyte Interfaces: Structure and {{Li}}+ Transport in Carbonate and Ionic Liquid Electrolytes.},
  author = {Smith, Grant D and Borodin, Oleg and Russo, Salvy P and Rees, Robert J and Hollenkamp, Anthony F},
  year = {2009},
  month = nov,
  volume = {11},
  pages = {9884--97},
  issn = {1463-9084},
  doi = {10.1039/b912820d},
  abstract = {We have performed atomistic molecular dynamics (MD) simulations of the (010) surface of LiFePO(4) in contact with an organic liquid electrolyte (OLE), ethylene carbonate : dimethyl carbonate (3 : 7) with approximately 1 mol kg(-1) LiPF(6), and an ionic liquid-based electrolyte (ILE), 1-ethyl 3-methyl-imidazolium: bis(fluorosulfonyl)imide (EMIM(+) : FSI(-)) with approximately 1 mol kg(-1) LiFSI. Surface-induced structure that extends about 1 nm from the LiFePO(4) surface was observed in both electrolytes. The electrostatic potential at the LiFePO(4) surface was found to be negative relative to the bulk electrolyte reflecting an excess of negative charge from the electrolyte coordinating surface Li(+). In the ILE system negative surface charge is partially offset by a high density of EMIM(+) cations coordinating surface oxygen. The electrostatic potential exhibits a (positive) maximum about 3 A from the LiFePO(4) surface which, when combined with the reduced ability of the highly structured electrolytes to solvate Li(+) cations, results in a free energy barrier of almost 4 kcal mol(-1) for penetration of the interfacial electrolyte layer by Li(+). The resistance for bringing Li(+) from the bulk electrolyte to the LiFePO(4) surface through this interfacial barrier was found to be small for both the OLE and ILE. However, we find that the ability of EMIM(+) cations to donate positive charge to LiFePO(4)/electrolyte interface may result in a significant decrease in the concentration of Li(+) at the surface and a corresponding increase in impedance to Li(+) intercalation into LiFePO(4), particularly at lower temperatures.},
  file = {/Users/shyue/Zotero/storage/ZMCTMBQA/2009 - Smith et al. - Physical chemistry chemical physics PCCP.pdf},
  journal = {Physical chemistry chemical physics : PCCP},
  number = {42},
  pmid = {19851568}
}

@article{snaithAnomalousHysteresisPerovskite2014,
  title = {Anomalous Hysteresis in Perovskite Solar Cells},
  author = {Snaith, Henry J. and Abate, Antonio and Ball, James M. and Eperon, Giles E. and Leijtens, Tomas and Noel, Nakita K. and Stranks, Samuel D. and Wang, Jacob Tse Wei and Wojciechowski, Konrad and Zhang, Wei},
  year = {2014},
  volume = {5},
  pages = {1511--1515},
  issn = {19487185},
  doi = {10.1021/jz500113x},
  abstract = {Perovskite solar cells have rapidly risen to the forefront of emerging photovoltaic technologies, exhibiting with rapidly rising efficiencies. This is likely to continue to rise, but in the development of these solar cells there are unusual characteristics which have arisen; specifically an anomalous hysteresis in the current-voltage curves. In this letter we identify this phenomenon and show some examples of factors which make the hysteresis more or less extreme. We also demonstrate stabilized power output under working conditions, and suggest that this is a useful parameter to present, alongside the current voltage scan derived power conversion efficiency. We hypothesize three possible origins of the effect and discuss its implications on device efficiency and future research directions. Understanding and resolving the hysteresis is essential for further progress, and is likely to lead to a further step improvement in performance.},
  journal = {Journal of Physical Chemistry Letters},
  number = {9}
}

@article{snsNewLithiumChalcogenidotetrelates2012,
  title = {New {{Lithium Chalcogenidotetrelates}}, {{LiChT}}: {{Synthesis}} and {{Characterization}} of the {{Li}} + -{{Conducting Tetralithium}} Ortho- {{Sulfidostannate Li}} 4 {{SnS}} 4},
  author = {Sns, Sulfidostannate Li and Kaib, Thomas and Haddadpour, Sima and Kapitein, Manuel and Bron, Philipp and Der, Cornelia Schro and Eckert, Hellmut and Roling, Bernhard and Dehnen, Stefanie},
  year = {2012},
  volume = {24},
  pages = {2--10},
  doi = {dx.doi.org/10.1021/cm3011315},
  abstract = {A new lithium chalcogenidotetrelate, denoted as LiChT phase, with the elemental combination Li/Sn/S was synthesized as solvent-free and solvent-containing salts. We present and discuss syntheses, crystal structures, spectroscopic and thermal properties of the phases, as well as the Li+ ion conductivity of Li4SnS4, which is formally related to the thio-LISICON parent system Li4GeS4, and thus represents the first member of a new thiostannate-LISICON family. The solvent-free title compound shows a very promising Li+ ion conductivity of 7 \texttimes{} 10-5 S{$\cdot$}cm-1 at 20 \textdegree C and 3 \texttimes{} 10-3 S{$\cdot$}cm-1 at 100 \textdegree C, which is exceptionally high for a ternary compound. Activation energies for the lithium ion transport measured via impedance spectroscopy (0.41 eV) correlate reasonably well with the values (0.29 to 0.33 eV) deduced from ionic mobility studies by 7Li solid-state NMR spectroscopy. NMR two-time correlation functions suggest the occurrence of an additional, geometrically more restricted, ultraslow- motional process down to 121 K.},
  file = {/Users/shyue/Zotero/storage/ETQFIYFW/2012 - Sns et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {chalcogenidotetrelates,conductors,crystal structures,inorganic li,ion conductivity}
}

@article{snyderFindingDensityFunctionals2012,
  title = {Finding {{Density Functionals}} with {{Machine Learning}}},
  author = {Snyder, John C. and Rupp, Matthias and Hansen, Katja and M{\"u}ller, Klaus-Robert and Burke, Kieron},
  year = {2012},
  month = jun,
  volume = {108},
  pages = {253002},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.108.253002},
  journal = {Physical Review Letters},
  number = {25}
}

@article{sokolovComputationalDiscoveryExperimental2011,
  title = {From Computational Discovery to Experimental Characterization of a High Hole Mobility Organic Crystal.},
  author = {Sokolov, Anatoliy N and {Atahan-Evrenk}, Sule and Mondal, Rajib and Akkerman, Hylke B and {S{\'a}nchez-Carrera}, Roel S and {Granados-Focil}, Sergio and Schrier, Joshua and Mannsfeld, Stefan C B and Zoombelt, Arjan P and Bao, Zhenan and {Aspuru-Guzik}, Al{\'a}n},
  year = {2011},
  month = jan,
  volume = {2},
  pages = {437},
  issn = {2041-1723},
  doi = {10.1038/ncomms1451},
  abstract = {For organic semiconductors to find ubiquitous electronics applications, the development of new materials with high mobility and air stability is critical. Despite the versatility of carbon, exploratory chemical synthesis in the vast chemical space can be hindered by synthetic and characterization difficulties. Here we show that in silico screening of novel derivatives of the dinaphtho[2,3-b:2',3'-f]thieno[3,2-b]thiophene semiconductor with high hole mobility and air stability can lead to the discovery of a new high-performance semiconductor. On the basis of estimates from the Marcus theory of charge transfer rates, we identified a novel compound expected to demonstrate a theoretic twofold improvement in mobility over the parent molecule. Synthetic and electrical characterization of the compound is reported with single-crystal field-effect transistors, showing a remarkable saturation and linear mobility of 12.3 and 16 cm(2) V(-1) s(-1), respectively. This is one of the very few organic semiconductors with mobility greater than 10 cm(2) V(-1) s(-1) reported to date.},
  file = {/Users/shyue/Zotero/storage/JE8A4H4K/2011 - Sokolov et al. - Nature communications.pdf},
  journal = {Nature communications},
  pmid = {21847111}
}

@article{solerSIESTAMethodInitio2002,
  title = {The {{SIESTA}} Method for Ab Initio Order- {{N}} Materials Simulation},
  author = {Soler, Jos{\'e} M and Artacho, Emilio and Gale, Julian D and Garc{\'i}a, Alberto and Junquera, Javier and Ordej{\'o}n, Pablo and {S{\'a}nchez-Portal}, Daniel},
  year = {2002},
  month = mar,
  volume = {14},
  pages = {2745--2779},
  issn = {0953-8984},
  doi = {10.1088/0953-8984/14/11/302},
  file = {/Users/shyue/Zotero/storage/MGJSVBXA/2002 - Soler et al. - Journal of Physics Condensed Matter.pdf},
  journal = {Journal of Physics: Condensed Matter},
  number = {11}
}

@article{songAnomalousDecreaseStructural2012,
  title = {Anomalous Decrease in Structural Disorder Due to Charge Redistribution in {{Cr}}-Doped {{Li4Ti5O12}} Negative-Electrode Materials for High-Rate {{Li}}-Ion Batteries},
  author = {Song, Hannah and Yun, Su-Won and Chun, Ho-Hwan and Kim, Min-Gyu and Chung, Kyung Yoon and Kim, Hyung Sun and Cho, Byung-Won and Kim, Yong-Tae},
  year = {2012},
  issn = {1754-5692},
  doi = {10.1039/c2ee22734g},
  abstract = {Since one of the main drawbacks of Li4Ti5O12 as a negative-electrode material is its low electronic conductivity, several researchers have attempted to improve the conductivity by narrowing the band gap through transition-metal doping. Herein, we report another, more significant effect of doping in addition to the band gap narrowing, namely, an anomalous decrease in the structural disorder in Li4Ti5O12 upon Cr3+-ion doping. Although it is generally recognized that doping with heterogeneous elements increases the structural disorder, the Cr3+-ion doping in Li4Ti5O12 demonstrated an unexpected structural phenomenon. From the results of various structural analyses using a synchrotron beam, such anomalous structural changes were revealed to originate from charge redistribution at nearby Ti4+ ions. Finally, the capacity was markedly enhanced, especially at high C-rates (125 mA h g 1 for 10C charge/10C discharge, 145 mA h g 1 for 1C charge/50C discharge) because of both the band gap narrowing and the increased ionic diffusivity due to the decreased structural disorder, but was decreased instead for too-high doping levels.},
  journal = {Energy \& Environmental Science}
}

@article{songEffectInternalElectric2013,
  title = {Effect of an {{Internal Electric Field}} on the {{Redox Energies}} of {{ALn TiO}} 4 ( {{A}} = {{Na}} or {{Li}}, {{Ln}} = {{Y}} or {{Rare}}-{{Earth}})},
  author = {Song, Sang-hoon and Ahn, Kyunghan and Kanatzidis, Mercouri G and Alonso, Jos{\'e} Antonio and Cheng, Jin-guang and Goodenough, John B},
  year = {2013},
  month = oct,
  volume = {25},
  pages = {3852--3857},
  issn = {0897-4756},
  doi = {10.1021/cm401814z},
  file = {/Users/shyue/Zotero/storage/2RERXLR7/2013 - Song et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {cation order,ion-exchange,layered titanates,li-insertion potentials},
  number = {19}
}

@article{songHighlyEfficientThermally2017,
  title = {Highly {{Efficient}} and {{Thermally Stable K}} 3 {{AlF}} 6 :{{Mn}} 4+ as a {{Red Phosphor}} for {{Ultra}}-{{High}}-{{Performance Warm White Light}}-{{Emitting Diodes}}},
  author = {Song, Enhai and Wang, Jianqing and Shi, Jiahao and Deng, Tingting and Ye, Shi and Peng, Mingying and Wang, Jing and Wondraczek, Lothar and Zhang, Qinyuan},
  year = {2017},
  month = mar,
  volume = {9},
  pages = {8805--8812},
  issn = {1944-8244},
  doi = {10.1021/acsami.7b00749},
  abstract = {Following pioneering work, solution-processable Mn 4+ -activated fluoride pigments, such as A 2 BF 6 (A = Na, K, Rb, Cs; A 2 = Ba, Zn; B = Si, Ge, Ti, Zr, Sn), have attracted considerable attention as highly promising red phosphors for warm white light-emitting diodes (W-LEDs). To date, these fluoride pigments have been synthesized via traditional chemical routes with HF solution. However, in addition to the possible dangers of hypertoxic HF, the uncontrolled precipitation of fluorides and the extensive processing steps produce large morphological variations, resulting in a wide variation in the LED performance of the resulting devices, which hampers their prospects for practical applications. Here, we demonstrate a prototype W-LED with K 3 AlF 6 :Mn 4+ as the red light component via an efficient and water-processable cation- exchange green route. The prototype already shows an efficient luminous efficacy (LE) beyond 190 lm/W, along with an excellent color rendering index (Ra = 84) and a lower correlated color temperature (CCT = 3665 K). We find that the Mn 4+ ions at the distorted octahedral sites in K 3 AlF 6 :Mn 4+ can produce a high photoluminescence thermal and color stability, and higher quantum efficiency (QE) (internal QE (IQE) of 88\% and external QE (EQE) of 50.6\%.) that are in turn responsible for the realization of a high LE by the warm W-LEDs. Our findings indicate that the water-processed K 3 AlF 6 may be a highly suitable candidate for fabricating high-performance warm W-LEDs.},
  journal = {ACS Applied Materials \& Interfaces},
  keywords = {green route,luminous e ffi ciency,red phosphor,ultrahigh performance,warm white leds},
  number = {10}
}

@article{songHighPerformanceOxygen2013,
  title = {A High Performance Oxygen Storage Material for Chemical Looping Processes with {{CO2}} Capture},
  author = {Song, Qilei and Liu, Wen and Bohn, Christopher D. and Harper, Ryan N. and Sivaniah, Easan and a. Scott, Stuart and Dennis, John S.},
  year = {2013},
  volume = {6},
  pages = {288},
  issn = {1754-5692},
  doi = {10.1039/c2ee22801g},
  abstract = {Chemical looping combustion (CLC) is a novel combustion technology that involves cyclic reduction and oxidation of oxygen storage materials to provide oxygen for the combustion of fuels to CO2 and H2O, whilst giving a pure stream of CO2 suitable for sequestration or utilisation. Here, we report a method for preparing of oxygen storage materials from layered double hydroxides (LDHs) precursors and demonstrate their applications in the CLC process. The LDHs precursor enables homogeneous mixing of elements at the molecular level, giving a high degree of dispersion and high-loading of active metal oxide in the support after calcination. Using a Cu\textendash Al LDH precursor as a prototype, we demonstrate that rational design of oxygen storage materials by material chemistry significantly improved the reactivity and stability in the high temperature redox cycles. We discovered that the presence of sodiumcontaining species were effective in inhibiting the formation of copper aluminates (CuAl2O4 or CuAlO2) and stabilising the copper phase in an amorphous support over multiple redox cycles. A representative nanostructured Cu-based oxygen storage material derived from the LDH precursor showed stable gaseous O2 release capacity (5 wt\%), stable oxygen storage capacity (12 wt\%), and stable reaction rates during reversible phase changes between CuO\textendash Cu2O\textendash Cu at high temperatures (800\textendash 1000 C). We anticipate that the strategy can be extended to manufacture a variety of metal oxide composites for applications in novel high temperature looping cycles for clean energy production and CO2 capture.},
  journal = {Energy \& Environmental Science},
  number = {1}
}

@article{songProtonsEnhanceConductivities2017,
  title = {Protons {{Enhance Conductivities}} in {{Lithium Halide Hydroxide}}/{{Lithium Oxyhalide Solid Electrolytes}} by {{Forming Rotating Hydroxy Groups}}},
  author = {Song, Ah-Young and Xiao, Yiran and Turcheniuk, Kostiantyn and Upadhya, Punith and Ramanujapuram, Anirudh and Benson, Jim and Magasinski, Alexandre and Olguin, Marco and Meda, Lamartine and Borodin, Oleg and Yushin, Gleb},
  year = {2017},
  volume = {1700971},
  pages = {1700971},
  issn = {16146832},
  doi = {10.1002/aenm.201700971},
  file = {/Users/shyue/Zotero/storage/5HHCNG8T/2017 - Song et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@article{songRoleOxygenVacancies2012,
  title = {Role of {{Oxygen Vacancies}} on the {{Performance}} of {{Li}}[{{Ni0}}.5-{{xMn1}}.5+x]{{O4}} (x = 0, 0.05, and 0.08) {{Spinel Cathodes}} for {{Lithium}}-Ion {{Batteries}}},
  author = {Song, Jie and Shin, Dong Wook and Lu, Yuhao and Amos, Charles Dallas and Manthiram, Arumugam and Goodenough, John B},
  year = {2012},
  month = jul,
  volume = {4},
  pages = {120711081610000},
  issn = {0897-4756},
  doi = {10.1021/cm301825h},
  abstract = {Investigation of the high-voltage Li- [Ni0.5-xMn1.5+x]O4 (x = 0, 0.05, 0.08) spinels prepared at temperatures of T {$\leq$} 900 \textdegree C and given different thermal treatments has shown that the solubility limit for oxygen vacancies in the disordered spinel phase is small at 600 \textdegree C. With x = 0, long-range ordering of Ni2+ and Mn4+ and elimination of all oxygen vacancies occurs after an anneal at 700 \textdegree C. Above 700 \textdegree C, a reversible transition from spinel to rock-salt is initiated, to accommodate oxygen loss. A sample quenched from 900 \textdegree C into liquid nitrogen traps some rocksalt second phase; the volume fraction of rock-salt phase decreases with oxygen uptake to 600 \textdegree C. However, upon slow cooling (1 \textdegree C min-1) from 900 \textdegree C, the particles have time to eliminate most of the rock-salt phase by 700 \textdegree C; upon further cooling below 700 \textdegree C, the spinel phase and the oxygen gain are retained. However, the spinel phase retains oxygen vacancies and attendant Mn3+ with only short-range order of Ni and Mn. The rock-salt phase lowers sharply the electrochemical capacity of the quenched sample; but retention of Mn3+ in the slow-cooled sample improves the electrochemical performance relative to that of an oxygen-stoichiometric spinel formed by annealing at 700 \textdegree C. The Mn-rich Li[Ni0.45Mn1.55]O4 sample annealed at 700 \textdegree C exhibits a segregation of a long-range-ordered spinel phase and a Ni-deficient spinel phase having a larger fraction near the particle surface. Removal of the Ni4+/Ni2+ redox reactions from the surface stabilizes the electrochemical performance at 55 \textdegree C, but the problem of Mn2+ dissolution resulting from surface disproportionation of Mn3+ to Mn2+ and Mn4+ remains.},
  file = {/Users/shyue/Zotero/storage/ADRXFQ6Q/2012 - Song et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {disorder,high-voltage cathode,li-ion battery,order,spinel to rock-salt transition}
}

@article{songTemperaturedependentPropertiesFePO42002,
  title = {Temperature-Dependent Properties of {{FePO4}} Cathode Materials},
  author = {Song, Y},
  year = {2002},
  month = jun,
  volume = {37},
  pages = {1249--1257},
  issn = {00255408},
  doi = {10.1016/S0025-5408(02)00771-7},
  file = {/Users/shyue/Zotero/storage/DHKG8IA7/2002 - Song - Materials Research Bulletin.pdf},
  journal = {Materials Research Bulletin},
  keywords = {cathode material,d,phase transition},
  number = {7}
}

@article{songValenceBandOffsets2011,
  title = {Valence {{Band Offsets}} of {{LiPON}}/{{LiCoO2 Hetero}}-{{Interfaces Determined}} by {{X}}-Ray {{Photoelectron Spectroscopy}}},
  author = {Song, Jie and Jacke, Susanne and Cherkashinin, Gennady and Schmid, Stefan and Dong, Quanfeng and Hausbrand, Ren{\'e} and Jaegermann, Wolfram},
  year = {2011},
  volume = {14},
  pages = {A189},
  issn = {10990062},
  doi = {10.1149/2.006112esl},
  file = {/Users/shyue/Zotero/storage/E6YDINE9/2011 - Song et al. - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {12}
}

@article{soonlaiSurfaceEnergyDensity2011,
  title = {Surface Energy Density of Metal Nanostructures by {{Thomas}}-{{Fermi}} Model},
  author = {Soon Lai, Weng and Chiu, Cheng-Hsin},
  year = {2011},
  volume = {99},
  pages = {031905},
  issn = {00036951},
  doi = {10.1063/1.3615280},
  file = {/Users/shyue/Zotero/storage/FXX5LQGA/2011 - Soon Lai, Chiu - Applied Physics Letters.pdf},
  journal = {Applied Physics Letters},
  number = {3}
}

@article{sorensenDiffusionMechanismsCu2000,
  title = {Diffusion Mechanisms in {{Cu}} Grain Boundaries},
  author = {S{\o}rensen, Mads and Mishin, Yuri and Voter, Arthur},
  year = {2000},
  volume = {62},
  pages = {3658--3673},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.62.3658},
  abstract = {We investigate atomic mechanisms of grain boundary (GB) diffusion by combining molecular dynamics (MD), molecular statics, the harmonic approximation to atomic vibrations, and kinetic Monte Carlo (KMC) simulations. The most important aspects of this approach are the basin-constrained implementation of MD and an automated location of transition states using the nudged elastic band method. We study two Sigma=5 [001] symmetric tilt GB's in Cu, with atomic interactions described by an embedded-atom potential. Our simulations demonstrate that GB's support both vacancies and interstitials, and that vacancies can show interesting effects such as delocalization and instability at certain GB sites. Besides simple vacancy-atom exchanges, vacancies move by "long jumps" involving a concerted motion of two atoms. Interstitials move through concerted displacements of two or more atoms. More complex mechanisms (such as ring processes) involving larger groups of atoms have also been found. The obtained point defect formation energies and entropies, as well as their migration rate constants calculated within harmonic transition state theory, are used as input to KMC simulations of GB diffusion. The simulations show that GB diffusion can be dominated by either vacancy or interstitial-related mechanisms depending on the GB structure. The KMC simulations also reveal interesting effects such as temperature-dependent correlation factors and the trapping effect. Using the same simulation approach we study mechanisms of point defect generation in GB's and show that such mechanisms also involve collective transitions.},
  journal = {Physical Review B},
  number = {6}
}

@article{sorensenMechanicalDeformationAtomicscale1998,
  title = {Mechanical Deformation of Atomic-Scale Metallic Contacts: {{Structure}} and Mechanisms},
  author = {S{\o}rensen, Mads and Brandbyge, Mads and Jacobsen, Karsten},
  year = {1998},
  volume = {57},
  pages = {3283--3294},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.57.3283},
  abstract = {We have simulated the mechanical deformation of atomic-scale metallic contacts under tensile strain using molecular dynamics and effective medium theory potentials. The evolution of the structure of the contacts and the underlying deformation mechanisms are described along with the calculated electronic conductance. Various defects such as intersecting stacking faults, local disorder, and vacancies are created during the deformation. Disordered regions act as weak spots that reduce the strength of the contacts. The disorder tends to anneal out again during the subsequent atomic rearrangements, but vacancies can be permanently present. The transition states and energies for slip mechanisms have been determined using the nudged elastic band method, and we find a size-dependent crossover from a dislocation-mediated slip to a homogeneous slip when the contact diameter becomes less than a few nm. We show that the results measured in a nanocontact experiment depend significantly on the elastic stiffness of the experimental apparatus. For a soft setup, some of the atomic rearrangements might not be detected, whereas others are amplified.},
  journal = {Physical Review B},
  number = {6}
}

@article{sotoFormationGrowthMechanisms2015,
  title = {Formation and {{Growth Mechanisms}} of {{Solid}}-{{Electrolyte Interphase Layers}} in {{Rechargeable Batteries}}},
  author = {Soto, Fernando A. and Ma, Yuguang and {Martinez de la Hoz}, Julibeth M and Seminario, Jorge M and Balbuena, Perla B.},
  year = {2015},
  pages = {acs.chemmater.5b03358},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b03358},
  file = {/Users/shyue/Zotero/storage/MSFWW59A/2015 - Soto et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{souriSmallPolaronHopping2010,
  title = {Small Polaron Hopping Conduction in Tellurium Based Glasses Containing Vanadium and Antimony},
  author = {Souri, Dariush},
  year = {2010},
  month = sep,
  volume = {356},
  pages = {2181--2184},
  issn = {00223093},
  doi = {10.1016/j.jnoncrysol.2010.08.020},
  abstract = {The dc electrical conductivity of semiconducting oxide glasses in the (60-x)V2O5\textendash 40TeO2\textendash xSb2O3 system with 0{$\leq$}x{$\leq$}10,prepared by press quenching method, was studied at temperatures between 305 and 472 K. For the present glasses, the dc conductivities at 334 K were 2.67\texttimes 10-6\textendash 4.35\texttimes 10-5 Scm-1, indicating that the conductivity increased with increasing V2O5 concentration. From the conductivity\textendash temperature relation, it was found that the small polaron hopping (SPH) mechanism was applicable at the present temperatures, and the electrical conduction was due to non-adiabatic SPH of electrons between vanadium ions. For glasses with 5{$\leq$}x{$\leq$}10, the value of tunneling factor ({$\alpha$}) was found to be 2.67\texttimes 108 cm-1.},
  file = {/Users/shyue/Zotero/storage/RMHE5MHT/2010 - Souri - Journal of Non-Crystalline Solids.pdf},
  journal = {Journal of Non-Crystalline Solids},
  keywords = {small polaron hopping,sph},
  number = {41-42}
}

@article{sousaGeneralPerformanceDensity2007,
  title = {General Performance of Density Functionals},
  author = {Sousa, S{\'e}rgio Filipe and Fernandes, Pedro Alexandrino and Ramos, Maria Jo{\~a}o},
  year = {2007},
  volume = {111},
  pages = {10439--10452},
  issn = {10895639},
  doi = {10.1021/jp0734474},
  abstract = {The density functional theory (DFT) foundations date from the 1920s with the work of Thomas and Fermi, but it was after the work of Hohenberg, Kohn, and Sham in the 1960s, and particularly with the appearance of the B3LYP functional in the early 1990s, that the widespread application of DFT has become a reality. DFT is less computationally demanding than other computational methods with a similar accuracy, being able to include electron correlation in the calculations at a fraction of time of post-Hartree-Fock methodologies. In this review we provide a brief outline of the density functional theory and of the historic development of the field, focusing later on the several types of density functionals currently available, and finishing with a detailed analysis of the performance of DFT across a wide range of chemical properties and system types, reviewed from the most recent benchmarking studies, which encompass several well-established density functionals together with the most recent efforts in the field. Globally, an overall picture of the level of performance of the plethora of currently available density functionals for each chemical property is drawn, with particular attention being dedicated to the relative performance of the popular B3LYP density functional.},
  file = {/Users/shyue/Zotero/storage/3I5H3S42/2007 - Sousa, Fernandes, Ramos - Journal of Physical Chemistry A.pdf},
  journal = {Journal of Physical Chemistry A},
  number = {42},
  pmid = {17718548}
}

@inproceedings{spanglerAutomatedHypothesisGeneration2014,
  title = {Automated Hypothesis Generation Based on Mining Scientific Literature},
  booktitle = {Proceedings of the 20th {{ACM SIGKDD}} International Conference on {{Knowledge}} Discovery and Data Mining - {{KDD}} '14},
  author = {Spangler, Scott and Myers, Jeffrey N and Stanoi, Ioana and Kato, Linda and Lelescu, Ana and Labrie, Jacques J and Parikh, Neha and Lisewski, Andreas Martin and Donehower, Lawrence and Chen, Ying and Lichtarge, Olivier and Wilkins, Angela D and Bachman, Benjamin J and Nagarajan, Meena and Dayaram, Tajhal and Haas, Peter and Regenbogen, Sam and Pickering, Curtis R and Comer, Austin},
  year = {2014},
  pages = {1877--1886},
  publisher = {{ACM Press}},
  address = {{New York, New York, USA}},
  doi = {10.1145/2623330.2623667},
  abstract = {Keeping up with the ever-expanding flow of data and publications is untenable and poses a fundamental bottleneck to scientific progress. Current search technologies typically find many relevant documents, but they do not extract and organize the information content of these documents or suggest new scientific hypotheses based on this organized content. We present an initial case study on KnIT, a prototype system that mines the information contained in the scientific literature, represents it explicitly in a queriable network, and then further reasons upon these data to generate novel and experimentally testable hypotheses. KnIT combines entity detection with neighbor-text feature analysis and with graph-based diffusion of information to identify potential new properties of entities that are strongly implied by existing relationships. We discuss a successful application of our approach that mines the published literature to identify new protein kinases that phosphorylate the protein tumor suppressor p53. Retrospective analysis demonstrates the accuracy of this approach and ongoing laboratory experiments suggest that kinases identified by our system may indeed phosphorylate p53. These results establish proof of principle for automated hypothesis generation and discovery based on text mining of the scientific literature.},
  file = {/Users/shyue/Zotero/storage/AV6SB4KA/2014 - Spangler et al. - Proceedings of the 20th ACM SIGKDD international conference on Knowledge discovery and data mining - KDD '14.pdf},
  isbn = {978-1-4503-2956-9},
  keywords = {hypothesis generation,scientific discovery,text mining}
}

@article{spatzalLigandBindingFeMocofactor2014,
  title = {Ligand Binding to the {{FeMo}}-Cofactor: Structures of {{CO}}-Bound and Reactivated Nitrogenase.},
  author = {Spatzal, Thomas and Perez, Kathryn A and Einsle, Oliver and Howard, James B and Rees, Douglas C},
  year = {2014},
  month = sep,
  volume = {345},
  pages = {1620--3},
  issn = {1095-9203},
  doi = {10.1126/science.1256679},
  abstract = {The mechanism of nitrogenase remains enigmatic, with a major unresolved issue concerning how inhibitors and substrates bind to the active site. We report a crystal structure of carbon monoxide (CO)-inhibited nitrogenase molybdenum-iron (MoFe)-protein at 1.50 angstrom resolution, which reveals a CO molecule bridging Fe2 and Fe6 of the FeMo-cofactor. The {$\mu$}2 binding geometry is achieved by replacing a belt-sulfur atom (S2B) and highlights the generation of a reactive iron species uncovered by the displacement of sulfur. The CO inhibition is fully reversible as established by regain of enzyme activity and reappearance of S2B in the 1.43 angstrom resolution structure of the reactivated enzyme. The substantial and reversible reorganization of the FeMo-cofactor accompanying CO binding was unanticipated and provides insights into a catalytically competent state of nitrogenase.},
  file = {/Users/shyue/Zotero/storage/WSH8WGXH/2014 - Spatzal et al. - Science (New York, N.Y.).pdf},
  journal = {Science (New York, N.Y.)},
  keywords = {Carbon Monoxide,Carbon Monoxide: chemistry,Catalytic Domain,Crystallography,Enzyme Activation,Ligands,Molybdoferredoxin,Molybdoferredoxin: antagonists \& inhibitors,Molybdoferredoxin: chemistry,Nitrogen Fixation,Protein Binding,Sulfur,Sulfur: chemistry,X-Ray},
  number = {6204},
  pmid = {25258081}
}

@book{springermaterialsLandoltBornsteinDatabase,
  title = {The {{Landolt}}-{{B\"ornstein Database}}},
  author = {{SpringerMaterials}}
}

@article{srinivasanDischargeModelLithium2004,
  title = {Discharge {{Model}} for the {{Lithium Iron}}-{{Phosphate Electrode}}},
  author = {Srinivasan, Venkat and Newman, John},
  year = {2004},
  volume = {151},
  pages = {A1517},
  issn = {00134651},
  doi = {10.1149/1.1785012},
  file = {/Users/shyue/Zotero/storage/Q9GDGQTL/2004 - Srinivasan, Newman - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {10}
}

@article{srinivasanSTRAINDEPENDENCESTATIC1972,
  title = {{{STRAIN DEPENDENCE OF STATIC AND HIGH FREQUENCY DIELECTRIC CONSTANTS SOME ALKALI HALIDES}}},
  author = {Srinivasan, R and Srinivasan, K},
  year = {1972},
  volume = {33},
  pages = {1079--1089},
  file = {/Users/shyue/Zotero/storage/AG4GIMW4/1972 - Srinivasan, Srinivasan - J. Phys.Chem. Solids.pdf},
  journal = {J. Phys.Chem. Solids}
}

@article{stadeleExactKohnShamExchange1997,
  title = {Exact {{Kohn}}-{{Sham Exchange Potential}} in {{Semiconductors}}},
  author = {St{\"a}dele, M. and Majewski, J. A. and Vogl, P.},
  year = {1997},
  month = sep,
  volume = {79},
  pages = {2089--2092},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.79.2089},
  journal = {Physical Review Letters},
  number = {11}
}

@article{stahlCriticalAssessmentDFT2019,
  title = {Critical {{Assessment}} of the {{DFT}} + {{U Approach}} for the {{Prediction}} of {{Vanadium Dioxide Properties}}},
  author = {Stahl, Berenike and Bredow, Thomas},
  year = {2019},
  month = nov,
  pages = {jcc.26096},
  issn = {0192-8651, 1096-987X},
  doi = {10.1002/jcc.26096},
  file = {/Users/shyue/Zotero/storage/AYJCF5ZG/Stahl and Bredow - 2019 - Critical Assessment of the DFT + U Approach for th.pdf},
  journal = {Journal of Computational Chemistry},
  language = {en}
}

@article{stallworthNMRDSCHigh1999,
  title = {{{NMR}}, {{DSC}} and High Pressure Electrical Conductivity Studies of Liquid and Hybrid Electrolytes},
  author = {Stallworth, P.E and Fontanella, J.J and Wintersgill, M.C and Scheidler, Christopher D and Immel, Jeffrey J and Greenbaum, S.G and Gozdz, A.S},
  year = {1999},
  month = sep,
  volume = {81-82},
  pages = {739--747},
  issn = {03787753},
  doi = {10.1016/S0378-7753(99)00144-5},
  abstract = {Electrical conductivity, differential scanning calorimetry DSC. and 7Li nuclear magnetic resonance NMR. studies have been carried out on liquid electrolytes such as ethylene carbonate:propylene carbonate EC:PC. and EC:dimethyl carbonate DMC. containing LiPF6 and LiCF3SO3 for NMR. and films plasticized using the same liquid electrolytes. The films are based on polyvinylidene fluoride. PVdF. copolymerized with hexafluoropropylene and contain fumed silica. All measurements were carried out at atmospheric pressure from room temperature to about y1508C and the electrical conductivity studies were performed at room temperature at pressures up to 0.3 GPa. The liquids and hybrid electrolytes are similar in that the electrical conductivity of the EC:PC-based substances exhibits Vogel\textendash Tammann\textendash Fulcher VTF. behaviour while that for the EC:DMC-based substances does not. Part of the deviation from VTF behaviour for the EC:DMC-based materials is attributed to crystallization. Further, the glass transition temperatures as determined from NMR, DSC and electrical conductivity measurements are about the same for the liquids and hybrid electrolytes. However, substantial differences are found. The electrical conductivity of the hybrid electrolytes at room temperature is lower than expected and, more importantly, the relative change of conductivity with pressure is larger than for the liquids. In addition, above the glass transition temperature, the NMR T1 values are smaller and the NMR linewidths are larger for the hybrid electrolytes than for the liquids while at both low and high temperature the NMR linewidths are larger. Consequently, it is concluded that significant solid matrix\textendash lithium ion interactions take place.},
  file = {/Users/shyue/Zotero/storage/YPMFVC4G/1999 - Stallworth et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {activation volume,electrical conductivity,high pressure,lithium electrolytes,nuclear magnetic resonance}
}

@article{staroverovComparativeAssessmentNew2003,
  title = {Comparative Assessment of a New Nonempirical Density Functional: {{Molecules}} and Hydrogen-Bonded Complexes},
  author = {Staroverov, Viktor N. and Scuseria, Gustavo E. and Tao, Jianmin and Perdew, John P.},
  year = {2003},
  volume = {119},
  pages = {12129--12137},
  issn = {00219606},
  doi = {10.1063/1.1626543},
  abstract = {A comprehensive study is undertaken to assess the nonempirical meta-generalized gradient approximation (MGGA) of Tao, Perdew, Staroverov, and Scuseria (TPSS) against 14 common exchange-correlation energy functionals. Principal results are presented in the form of statistical summaries of deviations from experiment for the G3/99 test set (223 enthalpies of formation, 86 ionization potentials, 58 electron affinities, 8 proton affinities) and three additional test sets involving 96 bond lengths, 82 harmonic vibrational frequencies, and 10 hydrogen-bonded complexes, all computed using the 6-311++G(3df,3pd) basis. The TPSS functional matches, or exceeds in accuracy all prior nonempirical constructions and, unlike semiempirical functionals, consistently provides a high-quality description of diverse systems and properties. The computational cost of self-consistent MGGA is comparable to that of ordinary GGA, and exact exchange (unavailable in some codes) is not required. A one-parameter global hybrid version of the TPSS functional is introduced and shown to give further improvement for most properties. (C) 2003 American Institute of Physics.},
  file = {/Users/shyue/Zotero/storage/3J5KPDKC/2003 - Staroverov et al. - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  number = {23},
  pmid = {2988}
}

@article{staszak-jirkovskyDesignActiveStable2015,
  title = {Design of Active and Stable {{Co}}\textendash{{Mo}}\textendash{{Sx}} Chalcogels as {{pH}}-Universal Catalysts for the Hydrogen Evolution Reaction},
  author = {{Staszak-Jirkovsk{\'y}}, Jakub and Malliakas, Christos D. and Lopes, Pietro P. and Danilovic, Nemanja and Kota, Subrahmanyam S. and Chang, Kee-chul and Genorio, Bostjan and Strmcnik, Dusan and Stamenkovic, Vojislav R. and Kanatzidis, Mercouri G and Markovic, Nenad M},
  year = {2015},
  month = nov,
  volume = {15},
  pages = {197--203},
  issn = {1476-1122},
  doi = {10.1038/nmat4481},
  journal = {Nature Materials},
  number = {2}
}

@article{stefanAreIonicLiquids2009,
  title = {Are Ionic Liquids Based on Pyrrolidinium Imide Able Towet Separators and Electrodes Used for {{Li}}-Ion Batteries?},
  author = {Stefan, Claudia Simona and Lemordant, Daniel and {Claude-montigny}, B{\'e}n{\'e}dicte and Violleau, David},
  year = {2009},
  volume = {189},
  pages = {1174--1178},
  doi = {10.1016/j.jpowsour.2008.12.114},
  file = {/Users/shyue/Zotero/storage/6XUN2TRC/2009 - Stefan et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources}
}

@article{stefanoniKineticsElectrochemicalDissolution2019,
  title = {Kinetics of Electrochemical Dissolution of Metals in Porous Media},
  author = {Stefanoni, Matteo and Angst, Ueli M. and Elsener, Bernhard},
  year = {2019},
  month = jul,
  pages = {1},
  issn = {1476-4660},
  doi = {10.1038/s41563-019-0439-8},
  abstract = {A model is proposed to predict the corrosion rate of steels embedded in different porous media including concrete, wood and soil. It relies on the moisture state and the pore structure, which affect the electrochemical dissolution kinetics.},
  copyright = {2019 The Author(s), under exclusive licence to Springer Nature Limited},
  file = {/Users/shyue/Zotero/storage/P88QYPIM/Stefanoni et al. - 2019 - Kinetics of electrochemical dissolution of metals .pdf;/Users/shyue/Zotero/storage/LCZRQ6QR/s41563-019-0439-8.html},
  journal = {Nature Materials},
  language = {En}
}

@article{steinerOrganicSynthesisModular2018,
  title = {Organic Synthesis in a Modular Robotic System Driven by a Chemical Programming Language},
  author = {Steiner, Sebastian and Wolf, Jakob and Glatzel, Stefan and Andreou, Anna and Granda, Jaros{\textbackslash}law M. and Keenan, Graham and Hinkley, Trevor and {Aragon-Camarasa}, Gerardo and Kitson, Philip J. and Angelone, Davide and Cronin, Leroy},
  year = {2018},
  volume = {144},
  pages = {eaav2211},
  issn = {0036-8075},
  doi = {10.1126/science.aav2211},
  abstract = {\textbackslash textlessp\textbackslash textgreaterThe synthesis of complex organic compounds is largely a manual process that is often incompletely documented. To address these shortcomings, we developed an abstraction that maps commonly reported methodological instructions into discrete steps amenable to automation. These unit operations were implemented in a modular robotic platform using a chemical programming language which formalizes and controls the assembly of the molecules. We validated the concept by directing the automated system to synthesize three pharmaceutical compounds, Nytol, rufinamide, and sildenafil, without any human intervention. Yields and purities of products and intermediates were comparable to or better than those achieved manually. The syntheses are captured as digital code that can be published, versioned, and transferred flexibly between platforms with no modification, thereby greatly enhancing reproducibility and reliable access to complex molecules.\textbackslash textless/p\textbackslash textgreater},
  file = {/Users/shyue/Zotero/storage/HQFR3Q4W/2018 - Steiner et al. - Science.pdf},
  journal = {Science},
  number = {January},
  pmid = {30498165}
}

@article{stengelElectricDisplacementFundamental2009,
  title = {Electric Displacement as the Fundamental Variable in Electronic-Structure Calculations},
  author = {Stengel, Massimiliano and a. Spaldin, Nicola and Vanderbilt, David},
  year = {2009},
  month = feb,
  volume = {5},
  pages = {304--308},
  issn = {1745-2473},
  doi = {10.1038/nphys1185},
  file = {/Users/shyue/Zotero/storage/GIHXD5ZG/2009 - Stengel, Spaldin, Vanderbilt - Nature Physics.pdf},
  journal = {Nature Physics},
  number = {4}
}

@article{stevanovicCorrectingDensityFunctional2012,
  title = {Correcting Density Functional Theory for Accurate Predictions of Compound Enthalpies of Formation: {{Fitted}} Elemental-Phase Reference Energies},
  author = {Stevanovi{\'c}, Vladan and Lany, Stephan and Zhang, Xiuwen and Zunger, Alex},
  year = {2012},
  month = mar,
  volume = {85},
  pages = {115104},
  issn = {10980121},
  doi = {10.1103/PhysRevB.85.115104},
  abstract = {Despite the great success that theoretical approaches based on density functional theory have in describing properties of solid compounds, accurate predictions of the enthalpies of formation ({$\Delta$}Hf) of insulating and semiconducting solids still remain a challenge. This is mainly due to incomplete error cancellation when computing the total energy differences between the compound total energy and the total energies of its elemental constituents. In this paper we present an approach based on GGA + U calculations, including the spin-orbit coupling, which involves fitted elemental-phase reference energies (FERE) and which significantly improves the error cancellation resulting in accurate values for the compound enthalpies of formation. We use an extensive set of 252 binary compounds with measured {$\Delta$}Hf values (pnictides, chalcogenides, and halides) to obtain FERE energies and show that after the fitting, the 252 enthalpies of formation are reproduced with the mean absolute error MAE=0.054 eV/atom instead of MAE{$\approx$}0.250 eV/atom resulting from pure GGA calculations. When applied to a set of 55 ternary compounds that were not part of the fitting set the FERE method reproduces their enthalpies of formation with MAE=0.048 eV/atom. Furthermore, we find that contributions to the total energy differences coming from the spin-orbit coupling can be, to a good approximation, separated into purely atomic contributions which do not affect {$\Delta$}Hf. The FERE method, hence, represents a simple and general approach, as it is computationally equivalent to the cost of pure GGA calculations and applies to virtually all insulating and semiconducting compounds, for predicting compound {$\Delta$}Hf values with chemical accuracy. We also show that by providing accurate {$\Delta$}Hf the FERE approach can be applied for accurate predictions of the compound thermodynamic stability or for predictions of Li-ion battery voltages.},
  journal = {Physical Review B - Condensed Matter and Materials Physics},
  number = {11}
}

@article{stevanovicPredictingKineticsPolymorphic2017,
  title = {Predicting Kinetics of Polymorphic Transformations from Structure Mapping and Coordination Analysis},
  author = {Stevanovic, Vladan and Trottier, Ryan and Therrien, Felix and Musgrave, Charles and Holder, Aaron and Graf, Peter},
  year = {2017},
  month = oct,
  abstract = {To extend rational materials design and discovery into the space of metastable polymorphs, rapid and reliable assessment of their lifetimes is essential. Motivated by the early work of Buerger (1951), here we investigate the routes to predict kinetics of polymorphic transformations using solely crystallographic arguments. As part of this investigation we developed a general algorithm to map crystal structures onto each other and construct transformation pathways between them. The developed algorithm reproduces reliably known transformation pathways and reveals the critical role that the dissociation of chemical bonds along the pathway plays in choosing the best (low-energy barrier) mapping. By utilizing our structure-mapping algorithm we were able to quantitatively demonstrate the intuitive expectation that the minimal dissociation of chemical bonds along the pathway, or in ionic systems, the condition of coordination of atoms along the pathway

license_type: permissive

branch_name: refs/heads/master

extension: bib