text:
crystallographic site to another always accompanies the transition. By identifying the relevant mechanism and critical concentrations for achieving the high conductivity phase, this work shows how targeted synthesis could be used to improve electrolytic performance.},
  file = {/Users/shyue/Zotero/storage/RIIK5C44/2012 - Bernstein, Johannes, Hoang - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {20}
}

@article{berryHybridOrganicInorganicPerovskites2015,
  title = {Hybrid {{Organic}}-{{Inorganic Perovskites}} ({{HOIPs}}): {{Opportunities}} and {{Challenges}}},
  author = {Berry, Joseph and Buonassisi, Tonio and Egger, David A. and Hodes, Gary and Kronik, Leeor and Loo, Yueh Lin and Lubomirsky, Igor and Marder, Seth R. and Mastai, Yitzhak and Miller, Joel S. and Mitzi, David B. and Paz, Yaron and Rappe, Andrew M. and Riess, Ilan and Rybtchinski, Boris and Stafsudd, Oscar and Stevanovic, Vladan and Toney, Michael F. and Zitoun, David and Kahn, Antoine and Ginley, David and Cahen, David},
  year = {2015},
  volume = {27},
  pages = {5102--5112},
  issn = {15214095},
  doi = {10.1002/adma.201502294},
  abstract = {The conclusions reached by a diverse group of scientists who attended an intense 2-day workshop on hybrid organic-inorganic perovskites are presented, including their thoughts on the most burning fundamental and practical questions regarding this unique class of materials, and their suggestions on various approaches to resolve these issues.},
  journal = {Advanced Materials},
  number = {35},
  pmid = {26223962}
}

@article{berthelotElectrochemicalInvestigationP2Na2010,
  title = {Electrochemical Investigation of the {{P2}}-{{Na}}(x){{CoO}}(2) Phase Diagram.},
  shorttitle = {Nat {{Mater}}},
  author = {Berthelot, R and Carlier, D and Delmas, C.},
  year = {2010},
  month = dec,
  volume = {10},
  pages = {74--80},
  issn = {1476-1122},
  doi = {10.1038/nmat2920},
  abstract = {Sodium layered oxides Na(x)CoO(2) form one of the most fascinating low-dimensional and strongly correlated systems; in particular P2-Na(x)CoO(2) exhibits various single-phase domains with different Na(+)/vacancy patterns depending on the sodium concentration. Here we used sodium batteries to clearly depict the P2-Na(x)CoO(2) phase diagram for x{$\geq$}0.50. By coupling the electrochemical process with an in situ X-ray diffraction experiment, we identified the succession of single-phase or two-phase domains appearing on sodium intercalation with a rather good accuracy compared with previous studies. We reported new single-phase domains and we underlined the thermal instability of some ordered phases from an electrochemical study at various temperatures. As each phase is characterized by the position of its Fermi level versus the Na(+)/Na couple, we showed that the synthesis of each material, even in large amounts, can be carried out electrochemically. The physical properties of the as-prepared Na(1/2)CoO(2) and Na(2/3)CoO(2) ordered phases were characterized and compared. Electrochemical processes are confirmed to be an accurate route to precisely investigate in a continuous way such a complex system and provide a new way to synthesize materials with a very narrow existence range.},
  file = {/Users/shyue/Zotero/storage/FL5XIQEI/2010 - Berthelot, Carlier, Delmas - Nature materials.pdf;/Users/shyue/Zotero/storage/PRJR2ATM/2011 - Berthelot, Carlier, Delmas - Nature materials.pdf},
  journal = {Nature materials},
  keywords = {electrochem cobalt sodium oxide phase diagram},
  number = {1},
  pmid = {21151162}
}

@article{bertrandQuasiparticleElectronicStructure2013,
  title = {Quasiparticle Electronic Structure of Barium-Silicon Oxynitrides for White-{{LED}} Application},
  author = {Bertrand, B. and Ponc{\'e}, S. and Waroquiers, D. and Stankovski, M. and Giantomassi, M. and Mikami, M. and Gonze, X.},
  year = {2013},
  month = aug,
  volume = {88},
  pages = {075136},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.88.075136},
  file = {/Users/shyue/Zotero/storage/BGIGXSSC/2013 - Bertrand et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {7}
}

@article{berutoThermodynamicsKineticsCarbon1984,
  title = {Thermodynamics and {{Kinetics}} of {{Carbon Dioxide Chemisorption}} on {{Calcium Oxide}}},
  author = {Beruto, Dario and Botter, Rodolfo and Searcy, Alan W.},
  year = {1984},
  volume = {2},
  pages = {4052--4055},
  file = {/Users/shyue/Zotero/storage/8IF964JV/1984 - Beruto, Botter, Searcy - Journal of Physical Chemistry.pdf},
  journal = {Journal of Physical Chemistry},
  number = {1}
}

@book{besenbacherDesignSurfaceAlloy1998,
  title = {Design of a {{Surface Alloy Catalyst}} for {{Steam Reforming}}},
  author = {Besenbacher, Flemming and Chorkendorff, I. and Clausen, B. S. and Hammer, B. and Molenbroek, A. M. and N{\o}rskov, J. K. and Stensgaard, I.},
  year = {1998},
  volume = {279},
  doi = {10.1126/science.279.5358.1913},
  abstract = {Detailed studies of elementary chemical processes on well-characterized single crystal surfaces have contributed substantially to the understanding of heterogeneous catalysis. Insight into the structure of surface alloys combined with an understanding of the relation between the surface composition and reactivity is shown to lead directly to new ideas for catalyst design. The feasibility of such an approach is illustrated by the synthesis, characterization, and tests of a high-surface area gold-nickel catalyst for steam reforming.},
  file = {/Users/shyue/Zotero/storage/J6ZLWUDG/1998 - Besenbacher et al. - Science.pdf},
  pmid = {9506937}
}

@article{bessacDFTModelingReactivity2008,
  title = {{{DFT Modeling}} of {{Reactivity}} in an {{Ionic Liquid}}: {{How Many Ion Pairs}}?},
  author = {Bessac, Fabienne and Maseras, Feliu},
  year = {2008},
  volume = {29},
  pages = {892--899},
  doi = {10.1002/jcc},
  file = {/Users/shyue/Zotero/storage/FCE8N8GE/2008 - Bessac, Maseras - Journal of Computational Chemistry.pdf},
  journal = {Journal of Computational Chemistry},
  keywords = {dft,ion pairs,ionic liquids,s n 2 substitution,solvation effects}
}

@article{bestIonicLiquidsBis2010,
  title = {Ionic {{Liquids}} with the {{Bis}}(Fluorosulfonyl)Imide {{Anion}}: {{Electrochemical Properties}} and {{Applications}} in {{Battery Technology}}},
  author = {Best, a. S. and Bhatt, a. I. and Hollenkamp, a. F.},
  year = {2010},
  volume = {157},
  pages = {A903},
  issn = {00134651},
  doi = {10.1149/1.3429886},
  file = {/Users/shyue/Zotero/storage/PGVRL7NC/2010 - Best, Bhatt, Hollenkamp - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {8}
}

@article{beyelerSodiumConductivityPaths1978,
  title = {The Sodium Conductivity Paths in the Superionic Conductors {{Na5RESi4O12}}},
  author = {Beyeler, H.U. and Hibma, T},
  year = {1978},
  month = aug,
  volume = {27},
  pages = {641--643},
  issn = {00381098},
  doi = {10.1016/0038-1098(78)90461-1},
  abstract = {From an extended single crystal analysis on the Yvariant of a recently discovered new class of extraordinary ionic conductors, the crystallographic sites available to the Na{$\sim$}.ionswere located. Part of the Nat-ions (7/3 of a Na{$\sim$}.ionper formula unit) appear to be mobile and are located in the space between stacks of Si12O{$\sim$}rings. The size of the channels containing the partly occupied Na{$\sim$}-siteswas changed by substitution of the RE. ion. The highest conductivities and smallest activation energies were found for RE-ions having radii comparable to that of a Na{$\sim$}.ion.},
  file = {/Users/shyue/Zotero/storage/ZBM8U5BD/1978 - Beyeler, Hibma - Solid State Communications.pdf},
  journal = {Solid State Communications},
  number = {6}
}

@article{beyerPyramidalStructureFormation2016,
  title = {Pyramidal {{Structure Formation}} at the {{Interface}} between {{III}}/{{V Semiconductors}} and {{Silicon}}},
  author = {Beyer, Andreas and Stegm{\"u}ller, Andreas and Oelerich, Jan Oliver and Jandieri, Kakhaber and Werner, Katharina and Stolz, Wolfgang and Baranovskii, Sergei D. and Tonner, Ralf and Volz, Kerstin},
  year = {2016},
  pages = {accepted},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b04896},
  file = {/Users/shyue/Zotero/storage/R4NMVW5Y/2016 - Beyer et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{bhargavaInsightsStructureDynamics2007,
  title = {Insights into the {{Structure}} and {{Dynamics}} of a {{Room}}-{{Temperature Ionic Liquid}}: {{Ab Initio Molecular Dynamics Simulation Studies}} of 1-n-{{Butyl}}-3-Methylimidazolium {{Hexafluorophosphate}} ([Bmim][{{PF6}}]) and the [Bmim][{{PF6}}]-{{CO2 Mixture}}},
  author = {Bhargava, B. Lokegowda and Balasubramanian, Sundaram},
  year = {2007},
  volume = {111},
  pages = {4477--4487},
  issn = {1744-683X},
  file = {/Users/shyue/Zotero/storage/BW2TY37G/2007 - Bhargava, Balasubramanian - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B}
}

@article{bhattacharyaPhaseStabilityNondilute2010,
  title = {Phase Stability and Nondilute {{Li}} Diffusion in Spinel {{Li}}\_\{1+x\}{{Ti}}\_\{2\}{{O}}\_\{4\}},
  author = {Bhattacharya, Jishnu and {Van der Ven}, Anton},
  year = {2010},
  month = mar,
  volume = {81},
  pages = {104304},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.81.104304},
  abstract = {We report on a comprehensive first-principles investigation of Li diffusion in spinel Li1+xTi2O4, a viable anode material for Li-ion batteries. Concentration dependent diffusion coefficients are calculated by applying kinetic Monte Carlo simulations to a first-principles parametrized cluster expansion of the configurational energy and migration barriers. Diffusion mechanisms in spinel transition metal oxide intercalation compounds are sensitive to the Li concentration. Below x=0 in Li1+xTi2O4, Li ions occupy tetrahedral sites and individual Li hops between neighboring tetrahedral sites pass through intermediate octahedral sites, which we find to be activated states as opposed to local minima. The migration barriers are sensitive to the overall Li concentration, decreasing as the Li concentration over the tetrahedral sites is increased. A miscibility gap exists between LiTi2O4 and Li2Ti2O4. Li-diffusion mechanisms in Li2Ti2O4 are qualitatively different from those in Li1+xTi2O4 when x0, with Li hops between neighboring octahedral sites passing through intermediate tetrahedral sites that are locally stable. The present study provides insight to the origin of the high Li mobility in spinel crystal structures compared to the layered crystal structures of common intercalation compounds used as electrodes in Li-ion batteries.},
  file = {/Users/shyue/Zotero/storage/LBMDS7NS/2010 - Bhattacharya, Van der Ven - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {10}
}

@article{bhattacharyyaFirstprinciplesPhaseField2019,
  title = {A First-Principles Phase Field Method for Quantitatively Predicting Multi-Composition Phase Separation without Thermodynamic Empirical Parameter},
  author = {Bhattacharyya, Swastibrata and Sahara, Ryoji and Ohno, Kaoru},
  year = {2019},
  month = aug,
  volume = {10},
  pages = {1--10},
  issn = {2041-1723},
  doi = {10.1038/s41467-019-11248-z},
  abstract = {Predicting alloy microstructures with parameter-free theoretical schemes remains a challenge. Here the authors derive a general phase\ field approach to reproduce the microstructural evolution of a nickel-aluminum alloy as a function of composition only and without empirical thermodynamic parameters.},
  copyright = {2019 The Author(s)},
  file = {/Users/shyue/Zotero/storage/AZFYNT5A/Bhattacharyya et al. - 2019 - A first-principles phase field method for quantita.pdf;/Users/shyue/Zotero/storage/SBWEIU2X/s41467-019-11248-z.html},
  journal = {Nature Communications},
  language = {en},
  number = {1}
}

@article{bhattConductionLiCations2011,
  title = {Conduction of {{Li}}+ Cations in Ethylene Carbonate ({{EC}}) and Propylene Carbonate ({{PC}}): Comparative Studies Using Density Functional Theory},
  author = {Bhatt, Mahesh Datt and Cho, Maenghyo and Cho, Kyeongjae},
  year = {2011},
  month = apr,
  volume = {16},
  pages = {435--441},
  issn = {1432-8488},
  doi = {10.1007/s10008-011-1350-7},
  abstract = {Density functional theory is used to study the interaction of Li+ cation with ethylene carbonate (EC) and propylene carbonate (PC) comparatively, which are the most popular solvents used in lithium-ion battery composite. In our theoretical calculations, we use DFT hybrid parameter B3LYP5 with a basis set 6\textendash 31G** by means of PCGAMESS/Firefly software package. We analyze the optimized structures of EC, PC, and their clusters including lithium-ion. We then calculate solvation energy, desolvation energy, electron affinity, Gibbs free energy, heats of formation of Li+ solvated by EC and PC, and the charge on Li+. From the above analysis, we observe EC as a better solvent than PC in applications of lithium-ion batteries.},
  file = {/Users/shyue/Zotero/storage/EYBHQHHI/2011 - Bhatt, Cho, Cho - Journal of Solid State Electrochemistry.pdf},
  journal = {Journal of Solid State Electrochemistry},
  keywords = {density functional,electron,lithium-ion battery,propylene carbonate,solvation energy,theory},
  number = {2}
}

@article{bhattGroup15Quaternary2002,
  title = {Group 15 Quaternary Alkyl Bistriflimides: Ionic Liquids with Potential Application in Electropositive Metal Deposition and as Supporting Electrolytes},
  author = {Bhatt, Anand I. and May, Iain and Volkovich, Vladimir A. and Hetherington, Melissa E. and Lewin, Bob and Thied, Rob C. and Ertok, Nigar},
  year = {2002},
  month = dec,
  pages = {4532--4534},
  issn = {14727773},
  doi = {10.1039/b208968h},
  file = {/Users/shyue/Zotero/storage/QDVNVHC5/2002 - Bhatt et al. - Journal of the Chemical Society, Dalton Communication.pdf},
  journal = {Journal of the Chemical Society, Dalton Communication},
  number = {24}
}

@article{bhattRecentProgressTheoretical2015,
  title = {Recent Progress in Theoretical and Computational Investigations of {{Li}}-Ion Battery Materials and Electrolytes},
  author = {Bhatt, Mahesh Datt and O'Dwyer, Colm},
  year = {2015},
  volume = {17},
  pages = {4799--4844},
  issn = {1463-9076},
  doi = {10.1039/C4CP05552G},
  file = {/Users/shyue/Zotero/storage/A4QHCTAA/2015 - Bhatt, O'Dwyer - Phys. Chem. Chem. Phys.pdf},
  journal = {Phys. Chem. Chem. Phys.},
  number = {7}
}

@article{bhuvaneswariCAMSolGel2008,
  title = {{{CAM}} Sol\textendash Gel Synthesized {{LiMPO4}} ({{M}}={{Co}}, {{Ni}}) Cathodes for Rechargeable Lithium Batteries},
  author = {Bhuvaneswari, D. and Kalaiselvi, N. and Jayaprakash, N. and Periasamy, P.},
  year = {2008},
  month = dec,
  volume = {49},
  pages = {137--144},
  issn = {0928-0707},
  doi = {10.1007/s10971-008-1870-5},
  file = {/Users/shyue/Zotero/storage/FCEGR922/2008 - Bhuvaneswari et al. - Journal of Sol-Gel Science and Technology.pdf},
  journal = {Journal of Sol-Gel Science and Technology},
  keywords = {4 á linipo 4,á,cam sol,gel method á licopo,xrd á cyclic reversibility},
  number = {2}
}

@article{bialonThreeParameterCrystalStructurePrediction2016,
  title = {Three-{{Parameter Crystal}}-{{Structure Prediction}} for Sp - d -{{Valent Compounds}}},
  author = {Bialon, Arthur F. and Hammerschmidt, Thomas and Drautz, Ralf},
  year = {2016},
  month = apr,
  pages = {acs.chemmater.5b04299},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b04299},
  abstract = {We present a three-dimensional structure-map based on experimental data for compounds that contain sp-block elements and transition metals. The map predicts the correct crystal structure with a probability of 86\% and has a confidence of better than 98\% that the correct crystal structure is among three predicted crystal structures. The three descriptors of the structure map are physically intuitive functions of the number of valence electrons, atomic volume, and electronegativity of the constituent elements. We test the structure map against standard density-functional theory calculations for 1:1 sp-d-valent compounds and show that our three-parameter model has a comparable predictive power. We demonstrate the application of the structure map in conjunction with density- functional theory calculations.},
  file = {/Users/shyue/Zotero/storage/QR8GZ33U/2016 - Bialon, Hammerschmidt, Drautz - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{bianchiniAdditionalSodiumInsertion2017,
  title = {Additional {{Sodium Insertion}} into {{Polyanionic Cathodes}} for {{Higher}}-{{Energy Na}}-{{Ion Batteries}}},
  author = {Bianchini, Matteo and Xiao, Penghao and Wang, Yan and Ceder, Gerbrand},
  year = {2017},
  month = may,
  volume = {1700514},
  pages = {1700514},
  issn = {16146832},
  doi = {10.1002/aenm.201700514},
  file = {/Users/shyue/Zotero/storage/JJHCJWDL/2017 - Bianchini et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials},
  number = {June}
}

@book{billasMagneticMomentsIron1993,
  title = {Magnetic Moments of Iron Clusters with 25 to 700 Atoms and Their Dependence on Temperature},
  author = {Billas, Isabelle and Becker, J. and Ch{\^a}telain, A. and {de Heer}, Walt},
  year = {1993},
  volume = {71},
  doi = {10.1103/PhysRevLett.71.4067},
  abstract = {Magnetic moments {$\mu$}(N) of iron clusters in a molecular beam, with temperatures ranging from 100 to 1000 K are investigated from their Stern-Gerlach deflections. We find that at a temperature of 120 K, {$\mu$} (25{$\leq$}N{$\leq$}130) is 3{$\mu$}B per atom, decreasing to about the bulk value (2.2{$\mu$}B per atom) near N=500. For all sizes, {$\mu$} decreases with increasing temperature, and is approximately constant above a temperature TC(N). For example, TC(130) is about 700 K, and TC(550) is about 550 K (TC bulk =1043 K). Limitations of the superparamagnetic model due to rotational effects are discussed.},
  file = {/Users/shyue/Zotero/storage/UDKMUEQY/1993 - Billas et al. - Physical Review Letters.pdf},
  pmid = {10055145}
}

@article{billingeDirectObservationLattice1996,
  title = {Direct {{Observation}} of {{Lattice Polaron Formation}} in the {{Local Structure}} of {{La1}}-{{xCaxMnO3}}},
  author = {Billinge, S. and DiFrancesco, R. and Kwei, G. and Neumeier, J. and Thompson, J.},
  year = {1996},
  month = jul,
  volume = {77},
  pages = {715--718},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.77.715},
  file = {/Users/shyue/Zotero/storage/MJE2QGPE/1996 - Billinge et al. - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {4}
}

@article{binnemansInterpretationEuropiumIII2015,
  title = {Interpretation of Europium({{III}}) Spectra},
  author = {Binnemans, Koen},
  year = {2015},
  month = jul,
  volume = {295},
  pages = {1--45},
  issn = {00108545},
  doi = {10.1016/j.ccr.2015.02.015},
  abstract = {The trivalent europium ion (Eu3+) is well known for its strong luminescence in the red spectral region, but this ion is also interesting from a theoretical point of view. Due to the even number of electrons in the 4f shell (4f6configuration), the crystal-field perturbation by the crystalline host matrix lifts partly or completely the degeneracies of the2S+1LJlevels. The Eu3+ion has the great advantage over other lanthanide ions with an even number of 4f electrons that the starting levels of the transitions in both the absorption and the luminescence spectrum are non-degenerate (J=0). Moreover, the interpretation of the spectra is facilitated by the small total angular momentum J of the end levels in the transitions. The number of lines observed for the5D0\textrightarrow 7FJtransitions in the luminescence spectrum or the5DJ{$\leftarrow$}7F0transitions in the absorption spectrum allows determining the site symmetry of the Eu3+ion. This review describes the spectroscopic properties of the trivalent europium ion, with emphasis on the energy level structure, the intensities of the f-f transitions (including the Judd-Ofelt theory), the decay times of the excited states and the use of the Eu3+ion as a spectroscopic probe for site symmetry determination. It is illustrated how the maximum amount of information can be extracted from optical absorption and luminescence spectra of europium(III) compounds, and how pitfalls in the interpretation of these spectra can be avoided.},
  file = {/Users/shyue/Zotero/storage/XW4E52Q2/2015 - Binnemans - Coordination Chemistry Reviews.pdf},
  journal = {Coordination Chemistry Reviews},
  keywords = {Europium,Lanthanides,Luminescence,Luminescent materials,Rare earths,Spectroscopy},
  pmid = {17322869}
}

@article{binottoDefectChemistryCatalytic2009,
  title = {Defect {{Chemistry}} and {{Catalytic Activity}} of {{Nanosized Co}} 3 {{O}} 4},
  author = {Binotto, G and Larcher, D and Lecup, A and Giordani, V and Tarascon, J},
  year = {2009},
  volume = {174},
  pages = {1939--1947},
  file = {/Users/shyue/Zotero/storage/Y4LPECTA/2009 - Binotto et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {2}
}

@article{biOrientationControlSelfassembled2009,
  title = {Orientation Control and Self-Assembled Nanopyramid Structure of {{LaFeO}}[Sub 3] Films Epitaxially Grown on {{SrTiO}}[Sub 3](001) Substrates},
  author = {Bi, Lei and Kim, Hyun-Suk and Dionne, Gerald F. and a. Ross, C. and Paik, Hanjong and Park, Yun Chang},
  year = {2009},
  volume = {95},
  pages = {121908},
  issn = {00036951},
  doi = {10.1063/1.3222912},
  abstract = {Epitaxial films of LaFeO3 LFO were grown on SrTiO3001 STO substrates using pulsed laser deposition. Two epitaxial orientations were observed: where LFO110 STO100 and where LFO001 STO100. By controlling the deposition conditions, LaFeO3 films could be grown with just the orientation or with simultaneous and orientations in which the film consisted of a self-assembled array of nanoscale pyramids embedded in a matrix of . The microstructure and growth mechanism of the films and their exchange-bias with a Co overlayer are discussed.},
  file = {/Users/shyue/Zotero/storage/UVVZGSUW/2009 - Bi et al. - Applied Physics Letters.pdf},
  journal = {Applied Physics Letters},
  number = {12}
}

@article{bischoffNonArrheniusIonicConductivities2012,
  title = {Non-{{Arrhenius Ionic Conductivities}} in {{Glasses}} Due to a {{Distribution}} of {{Activation Energies}}},
  author = {Bischoff, C and Schuller, K and Beckman, S P and Martin, S W},
  year = {2012},
  volume = {075901},
  pages = {1--4},
  doi = {10.1103/PhysRevLett.109.075901},
  abstract = {Previously observed non-Arrhenius behavior in fast ion conducting glasses [J. Kincs and S.W. Martin, Phys. Rev. Lett. 76, 70 (1996)] occurs at temperatures near the glass transition temperature, Tg, and is attributed to changes in the ion mobility due to ion trapping mechanisms that diminish the conductivity and result in a decreasing conductivity with increasing temperature. It is intuitive that disorder in glass will also result in a distribution of the activation energies (DAE) for ion conduction, which should increase the conductivity with increasing temperature, yet this has not been identified in the literature. In this Letter, a series of high precision ionic conductivity measurements are reported for 0:5Na2S \th{} 0:5{$\frac{1}{2}$}xGeS2 \th{} \dh 1 x\TH PS5=2 glasses with compositions ranging from 0 x 1. The impact of the cation site disorder on the activation energy is identified and explained using a DAE model. The absence of the non-Arrhenius behavior in other glasses is explained and it is predicted which glasses are expected to accentuate the DAE effect on the ionic conductivity.},
  file = {/Users/shyue/Zotero/storage/8PR3W96I/2012 - Bischoff et al. - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {August}
}

@book{bishopPatternRecognitionMachine2008,
  title = {Pattern Recognition and Machine Learning},
  author = {Bishop, Christopher M},
  year = {2008},
  publisher = {{Springer}},
  isbn = {978-0-387-31073-2}
}

@article{biStructuralMagneticOptical2008,
  title = {Structural, Magnetic, and Optical Properties of {{BiFeO3}} and {{Bi2FeMnO6}} Epitaxial Thin Films: {{An}} Experimental and First-Principles Study},
  author = {Bi, Lei and Taussig, Alexander and Kim, Hyun-Suk and Wang, Lei and Dionne, Gerald and Bono, D. and Persson, K. and Ceder, Gerbrand and Ross, C.},
  year = {2008},
  month = sep,
  volume = {78},
  pages = {1--10},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.78.104106},
  abstract = {BiFeO3 and Bi2FeMnO6 films were epitaxially grown on SrTiO3 001 substrates by pulsed-laser deposition, and their structural, magnetic, magneto-optical and optical properties were measured. In Bi2FeMnO6, Fe is mainly present in the 3+ valence state, while Mn shows multivalence states. Bi2FeMnO6 exhibits low magnetization at room temperature and at 5 K indicating there is no significant B-site ordering. The BiFeO3 film shows high optical transparency, while Bi2FeMnO6 shows high absorption loss in the infrared. Densityfunctional theory modeling of BiFeO3, BiMnO3 and Bi2FeMnO6 was carried out by applying the generalized gradient approximation GGA and GGA+U methods. The formation enthalpy of ordered Bi2FeMnO6 is positive for several crystal symmetries and for ferromagnetic FM or antiferromagnetic AFM spin structures at 0 K temperature, indicating B-site ordering is not favored. The electronic structure calculations are consistent with the electronic and optical properties of these films.},
  file = {/Users/shyue/Zotero/storage/4EY8X58I/2008 - Bi et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {10}
}

@article{biStructureMagneticProperties2010,
  title = {Structure, Magnetic Properties and Magnetoelastic Anisotropy in Epitaxial {{Sr}}({{Ti}} 1- x {{Co}} x ){{O}} 3 Films},
  author = {Bi, Lei and Kim, Hyun-Suk and Dionne, Gerald F and a Ross, C},
  year = {2010},
  month = apr,
  volume = {12},
  pages = {043044},
  issn = {1367-2630},
  doi = {10.1088/1367-2630/12/4/043044},
  abstract = {We report the structure, magnetic properties and magnetoelastic anisotropy of epitaxial Sr(Ti1-xCox )O3 films grown on LaAlO3 (001) and SrTiO3 (001) substrates by pulsed laser deposition. Room temperature ferromagnetism was observed in the Sr(Ti0.86Co0.14)O3 and Sr(Ti0.77Co0.23)O3 films. The formation of magnetic secondary phases such as Co-metal clusters in Sr(Ti0.77Co0.23)O3 is excluded based on x-ray diffraction, cross-sectional TEM, x-ray photoelectron spectroscopy and x-ray-absorption near edge spectroscopy. A large magnetic anisotropy is observed in Sr(Ti0.77Co0.23)O3 films. The net anisotropy is strongly influenced by growth conditions and the substrate and is attributed to magnetoelastic effects. The magnetoelastic anisotropy is related to the valence and spin states of the Co ions, which contribute to the ferromagnetic properties. Magneto-optical characterization yields a figure of merit (Faraday rotation/optical absorption) of 0.57 deg dB-1 in the Sr(Ti0.77Co0.23)O3 film at 1550 nm wavelength, making it potentially useful in integrated magneto-optical applications.},
  file = {/Users/shyue/Zotero/storage/ERYQB3C5/2010 - Bi et al. - New Journal of Physics.pdf},
  journal = {New Journal of Physics},
  number = {4}
}

@article{biswasHighperformanceBulkThermoelectrics2012,
  title = {High-Performance Bulk Thermoelectrics with All-Scale Hierarchical Architectures},
  author = {Biswas, Kanishka and He, Jiaqing and Blum, Ivan D. and Wu, Chun-I and Hogan, Timothy P. and Seidman, David N. and Dravid, Vinayak P. and Kanatzidis, Mercouri G.},
  year = {2012},
  month = sep,
  volume = {489},
  pages = {414--418},
  issn = {0028-0836},
  doi = {10.1038/nature11439},
  abstract = {With about two-thirds of all used energy being lost as waste heat, there is a compelling need for high-performance thermoelectric materials that can directly and reversibly convert heat to electrical energy.However, the practical realization of thermoelectricmaterials is limited by their hitherto low figure of merit,ZT, which governs the Carnot efficiency according to the second law of thermodynamics. The recent successful strategy of nanostructuring to reduce thermal conductivity has achieved record-highZT values in the range 1.5\textendash 1.8 at 750\textendash 900 kelvin1\textendash 3, but still falls short of the generally desired threshold value of 2. Nanostructures in bulk thermoelectrics allow effective phonon scattering of a significant portion of the phonon spectrum, but phonons with long mean free paths remain largely unaffected. Here we show that heat-carrying phonons with long mean free paths can be scattered by controlling and fine-tuning the mesoscale architecture of nanostructured thermoelectric materials. Thus, by consideringsourcesof scattering on all relevant length scales in a hierarchical fashion\textemdash from atomic-scale lattice disorder and nanoscale endotaxial precipitates to mesoscale grain boundaries\textemdash{} we achieve the maximum reduction in lattice thermal conductivity and a large enhancement in the thermoelectric performance of PbTe. By taking such a panoscopic approach to the scattering of heatcarrying phonons across integrated length scales, we go beyond nanostructuring and demonstrate a ZT value of 2.2 at 915 kelvin in p-type PbTe endotaxially nanostructured with SrTe at a concentration of 4 mole per cent and mesostructured with powder processing and spark plasma sintering. This increase in ZT beyond the threshold of 2 highlights the role of, and need for, multiscale hierarchical architecture in controlling phonon scattering in bulk thermoelectrics, and offers a realistic prospect of the recovery of a significant portion of waste heat.},
  file = {/Users/shyue/Zotero/storage/6SQ6EPH3/2012 - Biswas et al. - Nature.pdf},
  journal = {Nature},
  number = {7416}
}

@article{bjorheimSurfaceSegregationEntropy2016,
  title = {Surface {{Segregation Entropy}} of {{Protons}} and {{Oxygen Vacancies}} in {{BaZrO}} 3},
  author = {Bj{\o}rheim, Tor S and Arrigoni, Marco and Saeed, Sarmad W and Kotomin, Eugene and Maier, Joachim},
  year = {2016},
  month = mar,
  volume = {28},
  pages = {1363--1368},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b04327},
  journal = {Chemistry of Materials},
  number = {5}
}

@article{blangeroHightemperaturePhaseTransition2008,
  title = {High-Temperature Phase Transition in the Three-Layered Sodium Cobaltite {{P}}{${'}$}3-{{NaxCoO2}}(X{$\sim$}0.62)},
  author = {Blangero, Maxime and Carlier, Dany and Pollet, Micha{\"e}l and Darriet, Jacques and Delmas, Claude and Doumerc, Jean-Pierre},
  year = {2008},
  month = may,
  volume = {77},
  pages = {184116},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.77.184116},
  file = {/Users/shyue/Zotero/storage/SXEU6Z94/2008 - Blangero et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {18}
}

@article{blaseStructureEnergy902000,
  title = {Structure and {{Energy}} of the 90\textdegree{} {{Partial Dislocation}} in {{Diamond}}: {{A Combined Ab Initio}} and {{Elasticity Theory Analysis}}},
  author = {Blase, X. and Lin, Karin and Canning, A. and Louie, S. G. and Chrzan, D. C.},
  year = {2000},
  month = jun,
  volume = {84},
  pages = {5780--5783},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.84.5780},
  abstract = {The energetics and core structure of the 90\textdegree{} partial dislocation in diamond were explored. It was found that the double-period core reconstruction is the lowest energy state for a wide range of stresses. The energy difference between the two core structures decreased with increasing shear rates. Further, it was observed that the energy changes for a dislocation placed in various periodic environments can be reproduced accurately using isotropic elasticity theory.},
  journal = {Physical Review Letters},
  number = {25}
}

@article{blasseNewPhosphorFlyingspot1967,
  title = {A New Phosphor for Flying-Spot Cathode-Ray Tubes for Color Television: {{Yellow}}-Emitting {{Y3Al5O12}}-{{Ce3}}+},
  author = {Blasse, G and Bril, A},
  year = {1967},
  volume = {11},
  pages = {53--55},
  issn = {00036951},
  doi = {10.1063/1.1755025},
  abstract = {The fluorescence of Y3Al5O12\textendash Ce3+ under cathode-ray excitation consists of an emission band peaking at 550 nm. The decay time is 0.07\textendash 0.08 {$\mu$}sec. In view of these properties this phosphor is very suitable for flying-spot cathoderay tubes for color television.},
  journal = {Applied Physics Letters},
  number = {2}
}

@article{blatovAnalysisMigrationPaths2006,
  title = {Analysis of Migration Paths in Fast-Ion Conductors with {{Voronoi}}-{{Dirichlet}} Partition.},
  author = {a Blatov, Vladislav and Ilyushin, Gregory D and a Blatova, Olga and a Anurova, Nataly and {Ivanov-Schits}, Alexej K and Dem'yanets, Lyudmila N},
  year = {2006},
  month = dec,
  volume = {62},
  pages = {1010--8},
  issn = {0108-7681},
  doi = {10.1107/S0108768106039425},
  abstract = {In terms of the Voronoi-Dirichlet partition of the crystal space, definitions are given for such concepts as ;void', ;channel' and ;migration path' for inorganic structures with three-dimensional networks of chemical bonds. A number of criteria are proposed for selecting significant voids and migration channels for alkali cations Li+-Cs+ based on the average characteristics of the Voronoi-Dirichlet polyhedra for alkali metals in oxygen-containing compounds. A general algorithm to analyze the voids in crystal structures has been developed and implemented in the computer package TOPOS. This approach was used to predict the positions of Li+ and Na+ cations and to analyze their possible migration paths in the solid superionic materials Li3M2P3O12 (M=Sc, Fe; LIPHOS) and Na1+xZr2SixP3-xO12 (NASICON), whose framework structures consist of connected M octahedra and T tetrahedra. Using this approach we determine the most probable places for charge carriers (coordinates of alkali cations) and the dimensionality of their conducting sublattice with high accuracy. The theoretically calculated coordinates of the alkali cations in MT frameworks are found to correlate to within 0.33 A with experimental data for various phases of NASICON and LIPHOS. The proposed method of computer analysis is universal and suitable for investigating fast-ion conductors with other conducting components.},
  file = {/Users/shyue/Zotero/storage/H6ENLHHE/2006 - Blatov et al. - Acta crystallographica. Section B, Structural science.pdf;/Users/shyue/Zotero/storage/X4ZNHPLX/2006 - Blatov et al. - Acta crystallographica. Section B, Structural science(2).pdf},
  journal = {Acta crystallographica. Section B, Structural science},
  number = {Pt 6},
  pmid = {17108654}
}

@article{bliemSubsurfaceCationVacancy2014,
  title = {Subsurface Cation Vacancy Stabilization of the Magnetite (001) Surface},
  author = {Bliem, R and McDermott, E. and Ferstl, P and Setvin, M and Gamba, O and Pavelec, J and Schneider, M A and Schmid, M and Diebold, U and Blaha, P and Hammer, L and Parkinson, G S},
  year = {2014},
  month = dec,
  volume = {346},
  pages = {1215--1218},
  issn = {0036-8075},
  doi = {10.1126/science.1260556},
  file = {/Users/shyue/Zotero/storage/HFB5JQPA/2014 - Bliem et al. - Science.pdf},
  journal = {Science},
  number = {6214}
}

@article{blochlProjectorAugmentedwaveMethod1994,
  title = {Projector Augmented-Wave Method},
  author = {Blochl, P. E.},
  year = {1994},
  volume = {50},
  pages = {17953--17979},
  file = {/Users/shyue/Zotero/storage/7JLZXXJJ/1994 - Blochl - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {24}
}

@article{boComputationalExperimentalInvestigations2016,
  title = {Computational and {{Experimental Investigations}} of {{Na}}-{{Ion Conduction}} in {{Cubic Na}} 3 {{PSe}} 4},
  author = {Bo, Shou-Hang and Wang, Yan and Kim, Jae Chul and Richards, William Davidson and Ceder, Gerbrand},
  year = {2016},
  month = jan,
  volume = {28},
  pages = {252--258},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b04013},
  journal = {Chemistry of Materials},
  number = {1}
}

@article{boettgerNonconvergenceSurfaceEnergies1994,
  title = {Nonconvergence of Surface Energies Obtained from Thin-Film Calculations},
  author = {Boettger, J. C.},
  year = {1994},
  volume = {49},
  pages = {16798--16800},
  issn = {01631829},
  doi = {10.1103/PhysRevB.49.16798},
  abstract = {It is demonstrated that one of the most common methods used to determine surface energies from thin-film total-energy calculations introduces a computational error that increases linearly with the thickness of the film. This linear divergence is shown to have had a major impact on a recent calculation of the Li(111) surface energy, using one- to five-layer-thick films.},
  file = {/Users/shyue/Zotero/storage/2W8JW5RC/1994 - Boettger - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {23},
  pmid = {10010847}
}

@article{boivinLiVPOTavoriteTypeCompositions2018,
  title = {{{LiVPO}} 4 {{F}} 1\textendash{} y {{O}} y {{Tavorite}}-{{Type Compositions}}: {{Influence}} of the {{Concentration}} of {{Vanadyl}}-{{Type Defects}} on the {{Structure}} and {{Electrochemical Performance}}},
  author = {Boivin, Edouard and David, R{\'e}nald and Chotard, Jean-No{\"e}l and Bamine, Tahya and Iadecola, Antonella and Bourgeois, Lydie and Suard, Emmanuelle and Fauth, Fran{\c c}ois and Carlier, Dany and Masquelier, Christian and Croguennec, Laurence},
  year = {2018},
  month = aug,
  volume = {30},
  pages = {5682--5693},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.8b02138},
  abstract = {\textcopyright{} Copyright 2018 American Chemical Society. Mixed valence LiVPO4F1-yOy materials were obtained for the first time over a large composition range (here, 0.35 {$\leq$} y {$\leq$} 0.75), through a single step solid state synthesis. Interestingly, the competition between the ionic character of the V3+-F bond and the strong covalency of the V4+=O vanadyl bond originates a complex crystal chemistry at the local scale, which allows to stabilize a solid solution between LiVPO4F and LiVPO4O despite a significant deviation from the Vegard's law for the cell parameters. A combined study using IR, Raman and X-ray absorption spectroscopies highlights the role of vanadyl environments on the electronic structure of vanadium's orbitals and a fortiori the electrochemical behavior. Our results underline that the electrochemical performance of LiVPO4F1-yOy-type materials can be controlled by tuning the concentration of vanadyl-type defects, i.e. by playing on the competition between the ionic V3+-F and the covalent V4+=O bond.},
  file = {/Users/shyue/Zotero/storage/NW8A38QX/2018 - Boivin et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {16}
}

@article{bokdamAssessingDensityFunctionals2017,
  title = {Assessing Density Functionals Using Many Body Theory for Hybrid Perovskites},
  author = {Bokdam, Menno and Lahnsteiner, Jonathan and Ramberger, Benjamin and Schaefer, Tobias and Kresse, Georg},
  year = {2017},
  volume = {145501},
  pages = {1--5},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.119.145501},
  abstract = {Which density functional is the "best" \{ for structure simulations of a particular material\}? A concise, first principles, approach to answer this question is presented. The random phase approximation (RPA)\textemdash{} an accurate many body theory\textemdash{} is used to evaluate various density functionals. To demonstrate and verify the method, we apply it to the hybrid perovskite MAPbI\$\_3\$, a promising new solar cell material. The evaluation is done by first creating finite temperature ensembles for small supercells using RPA molecular dynamics, and then evaluating the variance between the RPA and various approximate density functionals for these ensembles. We find that, contrary to recent suggestions, van der Waals functionals do not improve the description of the material, whereas hybrid functionals and the SCAN (strongly constrained appropriately normed) density functional yield very good agreement with the RPA. Finally, our study shows that in the room temperature tetragonal phase of MAPbI\$\_3\$, the molecules are preferentially parallel to the shorter lattice vectors but reorientation on ps timescales is still possible.},
  file = {/Users/shyue/Zotero/storage/ASKU9Y66/2017 - Bokdam et al. - Unknown.pdf},
  number = {October}
}

@article{boLayeredtoRockSaltTransformationDesodiated2016,
  title = {Layered-to-{{Rock}}-{{Salt Transformation}} in {{Desodiated NaxCrO2}} (x \textbackslash textless 0.4)},
  author = {Bo, Shou-Hang and Li, Xin and Toumar, Alexandra J. and Ceder, Gerbrand},
  year = {2016},
  volume = {2},
  pages = {acs.chemmater.5b04626},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b04626},
  file = {/Users/shyue/Zotero/storage/UU6VM2NP/2016 - Bo et al. - Chemistry of Materials(3).pdf},
  journal = {Chemistry of Materials}
}

@article{bolesSurfaceScienceNanocrystals2016,
  title = {The Surface Science of Nanocrystals},
  author = {Boles, Michael A. and Ling, Daishun and Hyeon, Taeghwan and Talapin, Dmitri V.},
  year = {2016},
  volume = {15},
  pages = {141--153},
  issn = {1476-1122},
  doi = {10.1038/nmat4526},
  file = {/Users/shyue/Zotero/storage/6RBDSG5V/2016 - Boles et al. - Nature Materials.pdf},
  journal = {Nature Materials},
  number = {2}
}

@article{bonhoteHydrophobicHighlyConductive1996,
  title = {Hydrophobic, Highly Conductive Ambient-Temperature Molten Salts},
  author = {Bonhote, P and Dias, AP and Papageorgiou, Nicholas and Kalyanasundaram, Kuppuswamy and Gratzel, Michael},
  year = {1996},
  pages = {1168--1178},
  file = {/Users/shyue/Zotero/storage/UH4RALQK/1996 - Bonhote et al. - Inorganic chemistry.pdf},
  journal = {Inorganic chemistry},
  number = {12}
}

@article{boot-handfordCarbonCaptureStorage2013,
  title = {Carbon {{Capture}} and {{Storage Update}}},
  author = {{Boot-Handford}, Matthew and Abanades, Juan Carlos and Anthony, Edward and Blunt, Martin and Brandani, Stefano and Mac Dowell, Niall and Fern{\'a}ndez, Jos{\'e} and Ferrari, Maria-Chiara and Gross, Robert and Hallett, Jason and Haszeldine, Stuart and Heptonstall, Philip and Lyngfelt, Anders and Makuch, Zen and Mangano, Enzo and Pourkashanian, Mohamed and Rochelle, Gary and Shah, Nilay and Yao, Joseph and Fennell, Paul},
  year = {2013},
  issn = {1754-5692},
  doi = {10.1039/c3ee42350f},
  abstract = {In recent years, Carbon Capture and Storage (Sequestration) (CCS) has been proposed as a potential method to allow the continued use of fossil-fuelled power stations whilst preventing emissions of CO2 from reaching the atmosphere. Gas, coal (and biomass)-fired power stations can respond to changes in demand more readily than many other sources of electricity production, hence the importance of retaining them as an option in the energy mix. Here, we review the leading CO2 capture technologies, available in the short and long term, and their technological maturity, before discussing CO2 transport and storage. Current pilot plants and demonstrations are highlighted, as is the importance of optimising the CCS system as a whole. Other topics briefly discussed include the viability of both the capture of CO2 from the air and CO2 reutilisation as climate change mitigation strategies. Finally, we discuss the economic and legal aspects of CCS.},
  journal = {Energy \& Environmental Science},
  number = {207890}
}

@article{boothExactDescriptionElectronic2012,
  title = {Towards an Exact Description of Electronic Wavefunctions in Real Solids},
  author = {Booth, George H. and Gr{\"u}neis, Andreas and Kresse, Georg and Alavi, Ali},
  year = {2012},
  month = dec,
  issn = {0028-0836},
  doi = {10.1038/nature11770},
  abstract = {The properties of all materials arise largely from the quantum mechanics of their constituent electrons under the influence of the electric field of the nuclei. The solution of the underlying many-electron Schro\textasciidieresis dinger equation is a `non-polynomial hard' problem, owing to the complex interplay of kinetic energy, electron\textendash electron repulsion and the Pauli exclusion principle. The dominant computational method for describing such systems has been density functional theory. Quantum-chemical methods\textemdash based on an explicit ansatz for the many-electron wavefunctions and, hence, potentially more accurate\textemdash have not been fully explored in the solid state owing to their computational complexity, which ranges from strongly exponential to high-order polynomial in system size. Here we report the application of an exact technique, full configuration interaction quantum Monte Carlo to a variety of real solids, providing reference many-electron energies that are used to rigorously benchmark the standard hierarchy of quantum-chemical techniques, up to the `gold standard' coupled-cluster ansatz, including single, double and perturbative triple particle\textendash hole excitation operators. We show the errors in cohesive energies predicted by this method to be small, indicating the potential of this computationally polynomial scaling technique to tackle current solid-state problems.},
  file = {/Users/shyue/Zotero/storage/66WSHF4Q/2012 - Booth et al. - Nature.pdf},
  journal = {Nature}
}

@article{borgelApplicationIonicLiquids2006,
  title = {On the Application of Ionic Liquids for Rechargeable {{Li}} Batteries: {{High}} Voltage Systems},
  author = {Borgel, V. and Aurbach, Doron and Markevicha, E. and Semraub, G. and Schmidtb, M.},
  year = {2006},
  volume = {189},
  pages = {331--336},
  doi = {10.1016/j.jpowsour.2008.08.099},
  file = {/Users/shyue/Zotero/storage/4W2UNV6G/2006 - Borgel et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources}
}

@article{borodinDevelopmentManybodyPolarizable2006,
  title = {Development of Many-Body Polarizable Force Fields for {{Li}}-Battery Components: 1. {{Ether}}, Alkane, and Carbonate-Based Solvents.},
  author = {Borodin, Oleg and Smith, Grant D},
  year = {2006},
  month = mar,
  volume = {110},
  pages = {6279--92},
  abstract = {Classical many-body polarizable force fields were developed for n-alkanes, perflouroalkanes, polyethers, ketones, and linear and cyclic carbonates on the basis of quantum chemistry dimer energies of model compounds and empirical thermodynamic liquid-state properties. The dependence of the electron correlation contribution to the dimer binding energy on basis-set size and level of theory was investigated as a function of molecular separation for a number of alkane, ether, and ketone dimers. Molecular dynamics (MD) simulations of the force fields accurately predicted structural, dynamic, and transport properties of liquids and unentangled polymer melts. On average, gas-phase dimer binding energies predicted with the force field were between those from MP2/aug-cc-pvDz and MP2/aug-cc-pvTz quantum chemistry calculations.},
  file = {/Users/shyue/Zotero/storage/F646BQAT/2006 - Borodin, Smith - Journal of Physical Chemistry B(3).pdf},
  journal = {Journal of Physical Chemistry B},
  number = {12}
}

@article{borodinInitioQuantumChemistry2001,
  title = {Ab Initio Quantum Chemistry and Molecular Dynamics Simulations Studies of {{LiPF6}}/Poly(Ethylene Oxide) Interactions},
  author = {Borodin, Oleg and Smith, Grant D and Jaffe, Richard L},
  year = {2001},
  month = apr,
  volume = {22},
  pages = {641--654},
  issn = {0192-8651},
  doi = {10.1002/jcc.1033},
  file = {/Users/shyue/Zotero/storage/NN59QWSU/2001 - Borodin, Smith, Jaffe - Journal of Computational Chemistry.pdf},
  journal = {Journal of Computational Chemistry},
  keywords = {force field,molecular,polymer electrolytes,quantum chemistry},
  number = {6}
}

@article{borodinLiCationEnvironment2006,
  title = {Li+ Cation Environment, Transport, and Mechanical Properties of the {{LiTFSI}} Doped {{N}}-Methyl-{{N}}-Alkylpyrrolidinium +{{TFSI}}- Ionic Liquids},
  author = {Borodin, Oleg and Smith, Grant D and Henderson, Wesley},
  year = {2006},
  month = aug,
  volume = {110},
  pages = {16879--16886},
  issn = {1520-6106},
  doi = {10.1021/jp061930t},
  abstract = {Molecular dynamics ( MD) simulations have been performed on N-methyl-N-propylpyrrolidinium bis( trifluoromethanesulfonyl) imide (mppy(+)TFSI(-)) and N,N-dimethyl-pyrrolidinium bis( trifluoromethanesulfonyl)imide (mmpy(+)TFSI(+)) ionic liquids (ILs) doped with 0.25 mol fraction LiTFSI salt at 303-500 K. The liquid density, ion self-diffusion coefficients, and conductivity predicted by MD simulations were found to be in good agreement with experimental data, where available. MD simulations reveal that the Li+ environment is similar in mppy(+)TFSI(-) and mmpy(+)TFSI(+) ILs doped with LiTFSI. The Li+ cations were found to be coordinated on average by slightly less than four oxygen atoms with each oxygen atom being contributed by a different TFSI- anion. Significant lithium aggregation by sharing up to three TFSI- anions bridging two lithiums was observed, particularly at lower temperatures where the lithium aggregates were found to be stable for tens of nanoseconds. Polarization of TFSI- anions is largely responsible for the formation of such lithium aggregates. Li+ transport was found to occur primarily by exchange of TFSI- anions in the first coordination shell with a smaller (similar to 30\$\textbackslash backslash\$\%) contribution also due to Li+ cations diffusing together with their first coordination shell. In both ILs, ion self-diffusion coefficients followed the order Li+ \textbackslash textless TFSI- \textbackslash textless mmpy(+) or mppy(+) with all ion diffusion in mmpy(+) TFSI- being systematically slower than that in mppy(+) TFSI-. Conductivity due to the Li+ cation in LiTFSI doped mppy(+) TFSI-IL was found to be greater than that for a model poly( ethylene oxide)(PEO)/LiTFSI polymer electrolyte but significantly lower than that for an ethylene carbonate/LiTFSI liquid electrolyte. Finally, the time-dependent shear modulus for the LiTFSI doped ILs was found to be similar to that for a model poly(ethylene oxide)(PEO)/LiTFSI polymer electrolyte on the subnanosecond time scale.},
  file = {/Users/shyue/Zotero/storage/QMGTY6JV/2006 - Borodin, Smith, Henderson - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  pmid = {16927976}
}

@article{borodinLiTFSIStructureTransport2006,
  title = {{{LiTFSI}} Structure and Transport in Ethylene Carbonate from Molecular Dynamics Simulations.},
  author = {Borodin, Oleg and Smith, Grant D},
  year = {2006},
  month = mar,
  volume = {110},
  pages = {4971--7},
  abstract = {Molecular dynamics (MD) simulations using a many-body polarizable force field were performed on ethylene carbonate (EC) doped with lithium bistrifluoromethanesulfonamide (LiTFSI) salt as a function of temperature and salt concentration. At 313 K Li+ was coordinated by 2.7-3.2 EC carbonyl oxygen atoms and 0.67-1.05 TFSI- oxygen atoms at EC:Li = 10 and 20 salt concentrations. In completely dissociated electrolytes, however, Li+ was solvated by approximately 3.8 carbonyl oxygen atoms from EC on average. The probability of ions to participate ion aggregates decreased exponentially with an increase in the size of the aggregate. Ion and solvent self-diffusion coefficients and conductivity predicted by MD simulations were in good agreement with experiments. Approximately half of the charge was transported by charged ion aggregates with the other half carried by free (uncomplexed by counterion) ions. Investigation of the Li+ transport mechanism revealed that contribution from the Li+ diffusion together with its coordination shell to the total Li+ transport is similar to the contribution arising from Li+ exchanging solvent molecules in its first coordination shell with solvents from the outer shells.},
  file = {/Users/shyue/Zotero/storage/8XBAXA9T/2006 - Borodin, Smith - Journal of Physical Chemistry B(2).pdf},
  journal = {Journal of Physical Chemistry B},
  number = {10}
}

@article{borodinLiTransportLithium2006,
  title = {Li+ Transport in Lithium Sulfonylimide-Oligo(Ethylene Oxide) Ionic Liquids and Oligo(Ethylene Oxide) Doped with {{LiTFSI}}.},
  author = {Borodin, Oleg and Smith, G D and Geiculescu, Olt and Creager, Stephen E and Hallac, Boutros and DesMarteau, Darryl},
  year = {2006},
  month = nov,
  volume = {110},
  pages = {24266--74},
  issn = {1520-6106},
  doi = {10.1021/jp0653104},
  file = {/Users/shyue/Zotero/storage/U58Y2N2L/2006 - Borodin et al. - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  pmid = {17125400}
}

@article{borodinMolecularDynamicsSimulations2006,
  title = {Molecular Dynamics Simulations of Lithium Alkyl Carbonates.},
  author = {Borodin, Oleg and Smith, Grant D and Fan, Peng},
  year = {2006},
  month = nov,
  volume = {110},
  pages = {22773--9},
  issn = {1520-6106},
  doi = {10.1021/jp0639142},
  abstract = {A quantum chemistry-based many-body polarizable force field has been developed for two model solid-electrolyte interphase (SEI) components: dilithium ethylene dicarbonate (Li(2)EDC) and lithium methyl carbonate (LiMC). Molecular dynamics (MD) simulations of amorphous Li(2)EDC and LiMC were performed at temperatures from 393 to 600 K. Simulations reveal that Li(+) is coordinated by approximately 4.6 oxygen atoms from -COO(-) groups coming from different alkyl carbonate molecules. Charge transport in Li(2)EDC was found to be almost entirely due to Li(+). The temperature dependence of the ionic conductivity of the SEI model compounds Li(2)EDC and LiMC was found to be significantly stronger than that of liquid electrolytes (e.g., ethylene carbonate + LiTFSI), yielding extrapolated conductivities of the Li(2)EDC on order of 10(-10) S/cm at -30 degrees C.},
  file = {/Users/shyue/Zotero/storage/FE3BQN6F/2006 - Borodin, Smith, Fan - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  number = {45},
  pmid = {17092027}
}

@article{borodinPolarizableForceField2009,
  title = {Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids.},
  author = {Borodin, Oleg},
  year = {2009},
  month = aug,
  volume = {113},
  pages = {11463--78},
  issn = {1520-6106},
  doi = {10.1021/jp905220k},
  abstract = {A many-body polarizable force field has been developed and validated for ionic liquids (ILs) containing 1-methyl-3-alkylimidazolium, 1-alkyl-2-methyl-3-alkylimidazolium, N-methyl-N-alkylpyrrolidinium, N-alkylpyridinium, N-alkyl-N-alkylpiperidinium, N-alkyl-N-alkylmorpholinium, tetraalkylammonium, tetraalkylphosphonium, N-methyl-N-oligoetherpyrrolidinium cations and BF(4)(-), CF(3)BF(3)(-), CH(3)BF(3)(-), CF(3)SO(3)(-), PF(6)(-), dicyanamide, tricyanomethanide, tetracyanoborate, bis(trifluoromethane sulfonyl)imide (Ntf(2)(-) or TFSI(-)), bis(fluorosulfonyl)imide (FSI(-)) and nitrate anions. Classical molecular dynamics (MD) simulations have been performed on 30 ionic liquids at 298, 333, and 393 K. The IL density, heat of vaporization, ion self-diffusion coefficient, conductivity, and viscosity were found in a good agreement with available experimental data. Ability of the developed force field to predict ionic crystal cell parameters has been tested on four ionic crystals containing Ntf(2)(-) anions. The influence of polarization on the structure and ion transport has been investigated for [emim][BF(4)] IL. A connection between the structural changes in IL resulting from turning off polarization and slowing down of ion dynamics has been found. Developed force field has also provided accurate description/prediction of thermodynamic and transport properties of alkanes, fluoroalkanes, oligoethers (1,2-dimethoxyethane), ethylene carbonate, propylene carbonate, dimethyl carbonate, hydrazine, methyhydrazine, dimethylhydrazine, acetonitrile, dimethyl amine, and dimethyl ketone.},
  file = {/Users/shyue/Zotero/storage/9KWIBI2C/2009 - Borodin - Journal of Physical Chemistry B(2).pdf},
  journal = {Journal of Physical Chemistry B},
  number = {33},
  pmid = {19637900}
}

@article{borodinRelationHeatVaporization2009,
  title = {Relation between {{Heat}} of {{Vaporization}}, {{Ion Transport}}, {{Molar Volume}}, and {{Cation}}-{{Anion Binding Energy}} for {{Ionic Liquids}}.},
  author = {Borodin, Oleg},
  year = {2009},
  month = sep,
  volume = {113},
  pages = {12353--7},
  issn = {1520-6106},
  doi = {10.1021/jp9070357},
  abstract = {A number of correlations between heat of vaporization (H(vap)), cation-anion binding energy (E(+/-)), molar volume (V(m)), self-diffusion coefficient (D), and ionic conductivity for 29 ionic liquids have been investigated using molecular dynamics (MD) simulations that employed accurate and validated many-body polarizable force fields. A significant correlation between D and H(vap) has been found, while the best correlation was found for -log(DV(m)) vs H(vap) + 0.28E(+/-). A combination of enthalpy of vaporization and a fraction of the cation-anion binding energy was suggested as a measure of the effective cohesive energy for ionic liquids. A deviation of some ILs from the reported master curve is explained based upon ion packing and proposed diffusion pathways. No general correlations were found between the ion diffusion coefficient and molecular volume or the diffusion coefficient and cation/anion binding energy.},
  file = {/Users/shyue/Zotero/storage/766FUAEZ/2009 - Borodin - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  number = {36},
  pmid = {19689161}
}

@article{borodinStructureDynamicsNmethylNpropylpyrrolidinium2006,
  title = {Structure and Dynamics of {{N}}-Methyl-{{N}}-Propylpyrrolidinium Bis(Trifluoromethanesulfonyl)Imide Ionic Liquid from Molecular Dynamics Simulations},
  author = {Borodin, O and Smith, G D},
  year = {2006},
  month = jun,
  volume = {110},
  pages = {11481--11490},
  issn = {1520-6106},
  doi = {10.1021/jp061593o},
  abstract = {Molecular dynamics (MD) simulations were performed on N-methyl-N-propylpyrrolidinium bis(trifluoromethanesulfonyl) imide (mppy(+)TFSI(-)) from 303 to 393 K to improve understanding of the structure and ion transport of this ionic liquid. The density, ion self-diffusion coefficients, conductivity, and viscosity of mppy(+)TFSI(-) predicted from MD simulations are in good agreement with experimental measurements. The time-dependent shear modulus of the ionic liquids was calculated and compared with that for nonionic liquids. On average each mppy(+) cation was found to be coordinated by four TFSI- anions. The angular distributions of NTFSI\textendash{} Nmppy+- NTFSI- and Nmppy+- NTFSI\textendash{} Nmppy+ exhibit a maximum at 80-90 degrees and a second maximum at 180 degrees. Correlation of ion motion was found to lower ionic conductivity by approximately one-third from the expected value based upon ion self-diffusion coefficients. Rotational motion of the cation and anion are anisotropic with the degree of anisotropy increasing with decreasing temperature. Electrostatic interactions are responsible for slowing down the dynamics of the ionic liquid by more than an order of magnitude and a dramatic decrease of the time-dependent shear modulus.},
  file = {/Users/shyue/Zotero/storage/7UJZCDPF/2006 - Borodin, Smith - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  pmid = {16771423}
}

@article{bosmanSmallpolaronBandConduction1970,
  title = {Small-Polaron versus Band Conduction in Some Transition-Metal Oxides},
  author = {Bosman, A.J. and {van Daal}, H.J.},
  year = {1970},
  month = jan,
  volume = {19},
  pages = {1--117},
  issn = {0001-8732},
  doi = {10.1080/00018737000101071},
  file = {/Users/shyue/Zotero/storage/FGB32QUQ/1970 - Bosman, van Daal - Advances in Physics.pdf},
  journal = {Advances in Physics},
  keywords = {Condensed Matter Physics,General Physics,Materials Science},
  number = {77}
}

@article{bottkeIonDynamicsSolid2015,
  title = {Ion {{Dynamics}} in {{Solid Electrolytes}}: {{NMR Reveals}} the {{Elementary Steps}} of {{Li}} \textbackslash textlesssup\textbackslash textgreater+\textbackslash textless/Sup\textbackslash textgreater {{Hopping}} in the {{Garnet Li}} \textbackslash textlesssub\textbackslash textgreater6.5\textbackslash textless/Sub\textbackslash textgreater {{La}} \textbackslash textlesssub\textbackslash textgreater3\textbackslash textless/Sub\textbackslash textgreater {{Zr}} \textbackslash textlesssub\textbackslash textgreater1.75\textbackslash textless/Sub\textbackslash textgreater {{Mo}} \textbackslash textlesssub\textbackslash textgreater0.25\textbackslash textless/Sub\textbackslash textgreater {{O}} \textbackslash textlesssub\textbackslash textgreater12\textbackslash textless/Sub\textbackslash textgreater},
  author = {Bottke, Patrick and Rettenwander, Daniel and Schmidt, Walter and Amthauer, Georg and Wilkening, Martin},
  year = {2015},
  volume = {27},
  pages = {6571--6582},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b02231},
  file = {/Users/shyue/Zotero/storage/U5VYI5KI/2015 - Bottke et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {19}
}

@article{boukampAllSolidLithiumElectrodes1981,
  title = {All-{{Solid Lithium Electrodes}} with {{Mixed}}-{{Conductor Matrix}}},
  author = {Boukamp, B. A. and Lesh, G. C. and Huggins, R. A.},
  year = {1981},
  volume = {128},
  pages = {725},
  issn = {00134651},
  doi = {10.1149/1.2127495},
  abstract = {The concept of a novel all-solid composite electrode is presented. One example of such a composite contains a finely dispersed reactant, LiySi, in a solid mixed-conducting matrix, Li2.6Sn. Repeated charging and discharging of such electrodes without appreciable loss of capacity has been demonstrated. The polarization is found to be comparable to values typical of highly porous electrode systems in molten salt electrolytes.},
  file = {/Users/shyue/Zotero/storage/DUV7XMB7/1981 - Boukamp, Lesh, Huggins - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  keywords = {and dissolves in the,battery electrodes,chemical diffusion,composite,ficult to contain,lithium-silicon,lithium-tin,molten salt elec-,these problems,trolyte causing severe self-discharge},
  number = {4}
}

@article{boukampFastIonicConductivity1978,
  title = {Fast Ionic Conductivity in Lithium Nitride},
  author = {Boukamp, B.A. and Huggins, R.A.},
  year = {1978},
  month = jan,
  volume = {13},
  pages = {23--32},
  issn = {00255408},
  doi = {10.1016/0025-5408(78)90023-5},
  abstract = {Analysis of the frequency dependence of ac measurements with ionically-blocking electrodes, as well as transmission electron microscopic observations have enabled the transcrystalline and intercrystalline resistances of polycrystalline Li3N to be separately evaluated. At 25\textdegree C the transcrystalline ionic conductivity is 6.6\texttimes 10-4(ohm cm)-1and the activation enthalpy is 24.1 kJ/mole. The intercrystalline conductivity has an activation enthalpy of 68.5 kJ/mole, and its magnitude varies with thermal history. By optimized thermal treatment, the microstructure can be controlled so the bulk conductivity becomes approximately equal to that for transport in the fast direction in this very anisotropic structure. \textcopyright{} 1978.},
  file = {/Users/shyue/Zotero/storage/TIGHNJB2/1978 - Boukamp, Huggins - Materials Research Bulletin.pdf},
  journal = {Materials Research Bulletin},
  number = {1}
}

@article{boukampLithiumIonConductivity1976,
  title = {Lithium Ion Conductivity in Lithium Nitride},
  author = {Boukamp, B and Huggins, RA},
  year = {1976},
  month = sep,
  volume = {58},
  pages = {231--233},
  issn = {03759601},
  abstract = {The ionic conductivity of polycrystalline lithium nitride has been determined using ac techniques and complex plane analysis. The ionic conductivity is quite high, so that this material may be an interesting lithium-conducting solid electrolyte.},
  file = {/Users/shyue/Zotero/storage/PMQIW3ER/1976 - Boukamp, Huggins - Physics Letters A.pdf},
  journal = {Physics Letters A},
  number = {4}
}

@article{boulineauElectrochemicalPropertiesAllsolidstate2013,
  title = {Electrochemical Properties of All-Solid-State Lithium Secondary Batteries Using {{Li}}-Argyrodite {{Li6PS5Cl}} as Solid Electrolyte},
  author = {Boulineau, Sylvain and Tarascon, Jean-Marie and Seznec, Vincent and Viallet, Virginie and Leriche, Jean-Bernard},
  year = {2013},
  month = jul,
  volume = {242},
  pages = {45--48},
  issn = {01672738},
  doi = {10.1016/j.ssi.2013.04.012},
  abstract = {Solid-state electrolytes are being intensively explored as the key to develop all-solid-lithium secondary batteries which present safety advantages over present liquid Li-ion technology. To validate the use of the Li6PS5Cl-based solid electrolyte obtained by high energy ball milling, all-solid-state batteries using LiCoO2 and Li4Ti5O12 as active material (AM) have been realized. The optimization of the electrode composition led to a maximum of 46 and 27 mAh per gram of composite for LiCoO2 and Li4Ti5O12-based half-cells respectively. The assembled all-solid-state LiCoO2/Li6PS5Cl/Li4Ti5O12 battery presents a sustainable reversible capacity of 27 mAh per gram of AM and a coulombicic efficiency close to 99\%.},
  file = {/Users/shyue/Zotero/storage/9S5VR387/2013 - Boulineau et al. - Solid State Ionics.pdf;/Users/shyue/Zotero/storage/TBSTABX2/2013 - Boulineau et al. - Solid State Ionics(2).pdf},
  journal = {Solid State Ionics},
  keywords = {all-solid-state batteries,Argyrodite,Ionic conductors,Lithium battery,Lithium ion conductivity,Solid electrolytes}
}

@article{boyanovFePAnotherAttractive2006,
  title = {{{FeP}}: {{Another Attractive Anode}} for the {{Li}}-{{Ion Battery Enlisting}} a {{Reversible Two}}-{{Step Insertion}}/{{Conversion Process}}},
  author = {Boyanov, S. and Bernardi, J. and Gillot, F. and Dupont, L. and Womes, M. and Tarascon, J.-M. and Monconduit, L. and Doublet, M.-L.},
  year = {2006},
  month = jul,
  volume = {18},
  pages = {3531--3538},
  issn = {0897-4756},
  doi = {10.1021/cm060433m},
  file = {/Users/shyue/Zotero/storage/ACVMFWIE/2006 - Boyanov et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {15}
}

@article{bozyigitSoftSurfacesNanomaterials2016,
  title = {Soft Surfaces of Nanomaterials Enable Strong Phonon Interactions},
  author = {Bozyigit, Deniz and Yazdani, Nuri and Yarema, Maksym and Yarema, Olesya and Lin, Weyde Matteo Mario and Volk, Sebastian and Vuttivorakulchai, Kantawong and Luisier, Mathieu and Juranyi, Fanni and Wood, Vanessa},
  year = {2016},
  volume = {advance on},
  pages = {618--622},
  issn = {0028-0836},
  doi = {10.1038/nature16977},
  file = {/Users/shyue/Zotero/storage/65GX8LEH/2016 - Bozyigit et al. - Nature.pdf},
  journal = {Nature},
  number = {7596}
}

@article{braconnierETUDEPARDESINTERCALATION1982,
  title = {{{ETUDE PAR DESINTERCALATION ELECTROCHIMIQUE DES SYSTEMES NaxCrO}} 2 {{ET NaxNiO}} 2},
  author = {Braconnier, J.J. and Delmas, C. and Hagenmuller, P.},
  year = {1982},
  volume = {17},
  pages = {993--1000},
  file = {/Users/shyue/Zotero/storage/7KVDSHL4/1982 - Braconnier, Delmas, Hagenmuller - Mat. Res. Bull.pdf},
  journal = {Mat. Res. Bull.},
  keywords = {NaNiO2 and LiNiO2}
}

@article{bradlynTopologicalQuantumChemistry2017,
  title = {Topological Quantum Chemistry},
  author = {Bradlyn, Barry and Elcoro, L. and Cano, Jennifer and Vergniory, M. G. and Wang, Zhijun and Felser, C. and Aroyo, M. I. and Bernevig, B. Andrei},
  year = {2017},
  month = jul,
  volume = {547},
  pages = {298--305},
  issn = {0028-0836},
  doi = {10.1038/nature23268},
  abstract = {The past decade's apparent success in predicting and experimentally discovering distinct classes of topological insulators (TIs) and semimetals masks a fundamental shortcoming: out of 200,000 stoichiometric compounds extant in material databases, only several hundred of them - a set essentially of measure zero - are topologically nontrivial. Are TIs that esoteric, or does this reflect a fundamental problem with the current piecemeal approach to finding them? Two fundamental shortcomings of the current approach are: the focus on delocalized Bloch wavefunctions - rather than the local, chemical bonding in materials - and a classification scheme based on a collection of seemingly unrelated topological indices. To remedy these issues, we propose a new and complete electronic band theory that assembles the last missing piece - the link between topology and local chemical bonding - with the conventional band theory of electrons. Topological Quantum Chemistry is a description of the universal global properties of all possible band structures and materials comprised of a graph theoretical description of momentum space and a dual group theoretical description in real space. This patches together local \$\textbackslash backslashmathbf\{k\}\textbackslash backslashcdot \textbackslash backslashmathbf\{p\}\$ dispersions into distinct global groups of energy bands: we classify all the possible bands for all 230 crystal symmetry groups involving \$s, p\$ or \$d\$ orbitals on any of the Wyckoff positions of every space group. We show how our topological band theory sheds new light on known TIs, and demonstrate the power of our method to predict a plethora of new TIs.},
  file = {/Users/shyue/Zotero/storage/E4MCCDTH/2017 - Bradlyn et al. - Nature.pdf},
  journal = {Nature},
  number = {7663}
}

@article{bragaAlternativeStrategySafe2017,
  title = {Alternative Strategy for a Safe Rechargeable Battery},
  author = {Braga, M. H. and Grundish, N. S. and Murchison, A. J. and Goodenough, J. B.},
  year = {2017},
  volume = {10},
  pages = {331--336},
  issn = {1754-5692},
  doi = {10.1039/C6EE02888H},
  abstract = {The advent of a Li+ or Na+ glass electrolyte with a cation conductivity {$\sigma$}i \textbackslash textgreater 10-2 S cm-1 at 25 \textdegree C and a motional enthalpy {$\Delta$}Hm = 0.06 eV that is wet by a metallic lithium or sodium anode is used to develop a new strategy for an all-solid-state, rechargeable, metal-plating battery. During discharge, a cell plates the metal of an anode of high-energy Fermi level such as lithium or sodium onto a cathode current collector with a low-energy Fermi level; the voltage of the cell may be determined by a cathode redox center having an energy between the Fermi levels of the anode and that of the cathode current collector. This strategy is demonstrated with a solid electrolyte that not only is wet by the metallic anode, but also has a dielectric constant capable of creating a large electric-double-layer capacitance at the two electrode/electrolyte interfaces. The result is a safe, low-cost, lithium or sodium rechargeable battery of high energy density and long cycle life.},
  file = {/Users/shyue/Zotero/storage/66N6T3IE/2017 - Braga et al. - Energy Environ. Sci.pdf;/Users/shyue/Zotero/storage/XEDLHJHN/2016 - Braga et al. - Energy Environ. Sci.pdf},
  journal = {Energy Environ. Sci.},
  number = {1}
}

@article{bragaNovelLi3ClOBased2014,
  title = {Novel {{Li3ClO}} Based Glasses with Superionic Properties for Lithium Batteries},
  author = {Braga, M. H. and a. Ferreira, J. and Stockhausen, V. and Oliveira, J. E. and {El-Azab}, a.},
  year = {2014},
  volume = {2},
  pages = {5470},
  issn = {2050-7488},
  doi = {10.1039/c3ta15087a},
  abstract = {Three types of next generation batteries are currently being envisaged among the international community: metal-air batteries, multivalent cation batteries and all-solid-state batteries. These battery designs require high-performance, safe and cost effective electrolytes that are compatible with optimized electrode materials. Solid electrolytes have not yet been extensively employed in commercial batteries as they suffer from poor ionic conduction at acceptable temperatures and insufficient stability with respect to lithium-metal. Here we show a novel type of glasses, which evolve from an antiperovskite structure and that show the highest ionic conductivity ever reported for the Li-ion (25 mS cm-1 at 25 \textdegree C). These glassy electrolytes for lithium batteries are inexpensive, light, recyclable, non-flammable and non-toxic. Moreover, they present a wide electrochemical window (higher than 8 V) and thermal stability within the application range of temperatures.},
  file = {/Users/shyue/Zotero/storage/9I9GGPAL/2014 - Braga et al. - Journal of Materials Chemistry A(2).pdf;/Users/shyue/Zotero/storage/RE7BTCRI/2014 - Braga et al. - Journal of Materials Chemistry A(3).pdf},
  journal = {Journal of Materials Chemistry A},
  number = {15}
}

@article{bramnikElectrochemicalStructuralStudy2004,
  title = {Electrochemical and Structural Study of {{LiCoPO4}}-Based Electrodes},
  author = {Bramnik, NataliaN. and Bramnik, KirillG. and Buhrmester, Thorsten and Baehtz, Carsten and Ehrenberg, Helmut and Fuess, Hartmut},
  year = {2004},
  volume = {8},
  pages = {558--564},
  issn = {1432-8488},
  doi = {10.1007/s10008-004-0497-x},
  file = {/Users/shyue/Zotero/storage/TTSJJ2C7/2004 - Bramnik et al. - Journal of Solid State Electrochemistry.pdf},
  journal = {Journal of Solid State Electrochemistry},
  keywords = {\\a e,\\a e cathode,lithium \\a e olivine-type structure,rechargeable batteries \\a e intercalation},
  number = {8}
}

@article{bramnikMixedLiCo06M02009,
  title = {Mixed {{LiCo0}}.{{6M0}}.{{4PO4}} ({{M}} = {{Mn}}, {{Fe}}, {{Ni}}) Phosphates: Cycling Mechanism and Thermal Stability},
  author = {Bramnik, N and Trots, Dmytro M. and Hofmanna, Heiko J. and Ehrenbergb, Helmut},
  year = {2009},
  volume = {11},
  pages = {3271--3277},
  issn = {1463-9076},
  doi = {10.1039/b905911n},
  file = {/Users/shyue/Zotero/storage/3FN6N8M4/2009 - Bramnik et al. - Physical chemistry chemical physics PCCP.pdf},
  journal = {Physical chemistry chemical physics : PCCP},
  keywords = {Chemical Engineering,Physicochemical Phenomena},
  number = {17},
  pmid = {19370192}
}

@article{bramnikThermalStabilityLiCoPO2008,
  title = {Thermal {{Stability}} of {{LiCoPO}}[Sub 4] {{Cathodes}}},
  author = {Bramnik, Natalia N. and Nikolowski, Kristian and Trots, Dmytro M. and Ehrenberg, Helmut},
  year = {2008},
  volume = {11},
  pages = {A89},
  issn = {10990062},
  doi = {10.1149/1.2894902},
  file = {/Users/shyue/Zotero/storage/YNICUP6J/2008 - Bramnik et al. - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {6}
}

@article{brenemanDeterminingAtomcenteredMonopoles1990,
  title = {Determining Atom-Centered Monopoles from Molecular Electrostatic Potentials. {{The}} Need for High Sampling Density in Formamide Conformational Analysis},
  author = {Breneman, Curt M. and Wiberg, Kenneth B.},
  year = {1990},
  month = apr,
  volume = {11},
  pages = {361--373},
  issn = {0192-8651},
  doi = {10.1002/jcc.540110311},
  journal = {Journal of Computational Chemistry},
  keywords = {MD},
  number = {3}
}

@article{brennerEmpiricalPotentialHydrocarbons1990,
  title = {Empirical Potential for Hydrocarbons for Use in Simulating the Chemical Vapor Deposition of Diamond Films},
  author = {Brenner, Donald W},
  year = {1990},
  volume = {42},
  pages = {9458},
  journal = {Physical Review B},
  number = {15}
}

@article{brennerHybridOrganicInorganic2016,
  title = {Hybrid Organic\textemdash Inorganic Perovskites: Low-Cost Semiconductors with Intriguing Charge-Transport Properties},
  author = {Brenner, Thomas M. and a. Egger, David and Kronik, Leeor and Hodes, Gary and Cahen, David},
  year = {2016},
  month = jan,
  volume = {1},
  pages = {15007},
  issn = {2058-8437},
  doi = {10.1038/natrevmats.2015.7},
  abstract = {Solution-processed hybrid organic\textendash inorganic perovskites (HOIPs) exhibit long electronic carrier diffusion lengths, high optical absorption coefficients and impressive photovoltaic device performance. Recent results allow us to compare and contrast HOIP charge-transport characteristics to those of III\textendash V semiconductors \textemdash{} benchmarks of photovoltaic (and light-emitting and laser diode) performance. In this Review, we summarize what is known and unknown about charge transport in HOIPs, with particular emphasis on their advantages as photovoltaic materials. Experimental and theoretical findings are integrated into one narrative, in which we highlight the fundamental questions that need to be addressed regarding the charge-transport properties of these materials and suggest future research directions.},
  file = {/Users/shyue/Zotero/storage/L3XVVCSU/2016 - Brenner et al. - Nature Reviews Materials.pdf},
  journal = {Nature Reviews Materials},
  number = {1}
}

@article{brgochProxiesInitioCalculations2013,
  title = {Proxies from {{Ab Initio Calculations}} for {{Screening Efficient Ce}} 3+ {{Phosphor Hosts}}},
  author = {Brgoch, Jakoah and DenBaars, Steven P. and Seshadri, Ram},
  year = {2013},
  month = sep,
  volume = {117},
  pages = {17955--17959},
  issn = {1932-7447},
  doi = {10.1021/jp405858e},
  abstract = {Efficient phosphor performance, meaning a high photoluminescence quantum yield ({$\Phi$}), requires the Ce3+ ion to be hosted in a rigid crystal structure. This is particularly important when the phosphor is operated at slightly elevated temperatures, as is becoming conventional in high brightness, phosphor-converted white solid-state lightemitting diodes. We find the Debye temperature ({$\Theta$}D) of the undoped host crystal structure, which is readily calculated using ab initio methods within the quasi-harmonic approximation, is a useful proxy for structural rigidity. {$\Theta$}D is found here to correlate well with the experimentally measured {$\Phi$} for a number of Ce3+ phosphors. In addition to being rigid, the host lattice must possess a large enough band gap (Eg) that the Ce3+ 4f to 5d transition can occur without interference from a host energy channel. As a sorting diagram for efficient hosts with high {$\Phi$}, we propose using Eg of the host, also readily calculated with high reliability using hybrid functionals, as one of the axes and {$\Theta$}D as the other. Such a diagram is used to group the phosphor hosts that we have tested so far. It is interesting to note that a large Eg and high {$\Theta$}D are often contraindicated, suggesting a challenge in the search for new host structures. While the strategy is applied here for oxides hosts with Ce3+ as the activator ion, it is transferable to other classes of host compounds, and to Eu2+ based phosphors as well.},
  file = {/Users/shyue/Zotero/storage/PWLXILG2/2013 - Brgoch, DenBaars, Seshadri - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C},
  number = {35}
}

@article{bridsonSynthesisCrystalStructure1998,
  title = {Synthesis and {{Crystal Structure}} of {{Maricite}} and {{Sodium Iron}}({{III}}) {{Hydroxyphosphate}}},
  author = {Bridson, John. N. and Quinlan, Sean E. and Tremaine, Peter R.},
  year = {1998},
  month = mar,
  volume = {10},
  pages = {763--768},
  issn = {0897-4756},
  doi = {10.1021/cm9704847},
  file = {/Users/shyue/Zotero/storage/PBUSY25Q/1998 - Bridson, Quinlan, Tremaine - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {3}
}

@article{brockherdeBypassingKohnShamEquations2017,
  title = {Bypassing the {{Kohn}}-{{Sham}} Equations with Machine Learning},
  author = {Brockherde, Felix and Vogt, Leslie and Li, Li and Tuckerman, Mark E. and Burke, Kieron and M{\"u}ller, Klaus-Robert},
  year = {2017},
  month = dec,
  volume = {8},
  pages = {872},
  issn = {2041-1723},
  doi = {10.1038/s41467-017-00839-3},
  abstract = {Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, ranging from materials science to biochemistry to astrophysics. Machine learning holds the promise of learning the kinetic energy functional via examples, by-passing the need to solve the Kohn-Sham equations. This should yield substantial savings in computer time, allowing either larger systems or longer time-scales to be tackled, but attempts to machine-learn this functional have been limited by the need to find its derivative. The present work overcomes this difficulty by directly learning the density-potential and energy-density maps for test systems and various molecules. Both improved accuracy and lower computational cost with this method are demonstrated by reproducing DFT energies for a range of molecular geometries generated during molecular dynamics simulations. Moreover, the methodology could be applied directly to quantum chemical calculations, allowing construction of density functionals of quantum-chemical accuracy.},
  file = {/Users/shyue/Zotero/storage/J36PRKIH/2017 - Brockherde et al. - Nature Communications.pdf},
  journal = {Nature Communications},
  number = {1},
  pmid = {29021555}
}

@techreport{brodrickSolidStateLightingPlan2016,
  title = {Solid-{{State Lighting R}}\&{{D Plan}}},
  author = {Brodrick, James},
  year = {2016},
  abstract = {Provides analysis and direction for ongoing R\&D activities to advance SSL technology and increase energy savings, reviewing SSL technology status and trends for both LEDs and OLEDs and offering an overview of the current DOE SSL R\&D project portfolio.},
  file = {/Users/shyue/Zotero/storage/3Z8UV6S2/2016 - Brodrick - Unknown.pdf}
}

@article{brohanPROPRIETESPHYSIQUESBRONZES1983,
  title = {{{PROPRIETES PHYSIQUES DES BRONZES MxTiO2}}({{B}})},
  author = {Brohan, Luc and Marchand, Ren},
  year = {1983},
  volume = {10},
  pages = {419--424},
  file = {/Users/shyue/Zotero/storage/3L2AY3JI/1983 - Brohan, Marchand - Solid State Ionics.pdf},
  journal = {Solid State Ionics}
}

@article{brokmanCoincidenceLatticeModel1981,
  title = {Coincidence Lattice Model for the Structure and Energy of Grain Boundaries},
  author = {Brokman, a and Balluffi, R W},
  year = {1981},
  volume = {29},
  pages = {1703--1719},
  issn = {00016160},
  doi = {10.1016/0001-6160(81)90005-5},
  abstract = {The Coincidence Site Lattice (CSL) model of grain boundaries is developed on a simple physical basis. We propose that, to a good approximation, the construction of a boundary can be described in terms of three basic steps:(1) a rigid body joining of two perfect crystals along the boundary plane (Step I); (2) a primary relaxation (Step II) consisting of relaxations in the boundary centered on 0-Lattice elements which act to improve lattice matching in these regions; and (3) a possible secondary relaxation (Step III) which produces the final structure composed of patches of a low [summation operator] boundary and secondary grain boundary dislocations. The energy after Step I is obtained by summing pairwise interactions across the boundary and is found to be relatively low for a number of low [summation operator] boundaries and to approach a larger constant value for all large [summation operator] boundaries. The energy decrease due to Step II varies monotonically with crystal misorientation according to a Read-Shockley function, and the energy decrease associated with Step III produces cusps in the energy versus misorientation curve at misorientations corresponding to low [summation operator] boundaries. The model appears to be consistent with our present knowledge of boundary structure and energy, and its general applicability is discussed.},
  file = {/Users/shyue/Zotero/storage/G9EA2MD4/1981 - Brokman, Balluffi - Acta Metallurgica.pdf},
  journal = {Acta Metallurgica},
  number = {10}
}

@article{bronLi10SnP2S12AffordableLithium2013,
  title = {{{Li10SnP2S12}}: An Affordable Lithium Superionic Conductor.},
  author = {Bron, Philipp and Johansson, Sebastian and Zick, Klaus and {Schmedt auf der G{\"u}nne}, J{\"o}rn and Dehnen, Stefanie and Roling, Bernhard},
  year = {2013},
  month = oct,
  volume = {135},
  pages = {15694--7},
  issn = {1520-5126},
  doi = {10.1021/ja407393y},
  abstract = {The reaction of Li2S and P2S5 with Li4[SnS4], a recently discovered, good Li(+) ion conductor, yields Li10SnP2S12, the thiostannate analogue of the record holder Li10GeP2S12 and the second compound of this class of superionic conductors with very high values of 7 mS/cm for the grain conductivity and 4 mS/cm for the total conductivity at 27 \textdegree C. The replacement of Ge by Sn should reduce the raw material cost by a factor of {$\sim$}3.},
  file = {/Users/shyue/Zotero/storage/FF7KS9K3/2013 - Bron et al. - Journal of the American Chemical Society(4).pdf;/Users/shyue/Zotero/storage/K3GEQYUR/2013 - Bron et al. - Journal of the American Chemical Society(3).pdf},
  journal = {Journal of the American Chemical Society},
  number = {42},
  pmid = {24079534}
}

@article{brooksCohesiveEnergyAlkali1953,
  title = {Cohesive {{Energy}} of {{Alkali Metals}}},
  author = {Brooks, Harvey},
  year = {1953},
  volume = {91},
  pages = {1027--1028},
  issn = {0031-899X},
  file = {/Users/shyue/Zotero/storage/VN5SV3TZ/1953 - Brooks - Physical Review.pdf},
  journal = {Physical Review},
  number = {4}
}

@article{brothersAccurateSolidstateBand2008,
  title = {Accurate Solid-State Band Gaps via Screened Hybrid Electronic Structure Calculations.},
  author = {Brothers, Edward N and Izmaylov, Artur F and Normand, Jacques O and Barone, Ver{\'o}nica and Scuseria, Gustavo E},
  year = {2008},
  month = jul,
  volume = {129},
  pages = {011102},
  issn = {1089-7690},
  doi = {10.1063/1.2955460},
  abstract = {The band energy differences of solids calculated with screened hybrid density functionals, such as the functional of Heyd-Scuseria-Ernzerhof (HSE), reproduce experimental band gaps with a high degree of accuracy. This unexpected result is here rationalized by observing that band energy differences obtained from generalized Kohn-Sham calculations with screened (short-range) Hartree-Fock-type exchange approach the excitation energies obtained via time-dependent density functional calculations with the corresponding unscreened functional. The latter are expected to be the accurate predictions of the experimental optical absorption spectra. While the optimum screening parameter (omega) is system dependent, the HSE standard value of omega=0.11 bohr(-1) represents a reasonable compromise across diverse systems.},
  file = {/Users/shyue/Zotero/storage/7CJY82IX/2008 - Brothers et al. - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  number = {1},
  pmid = {18624460}
}

@article{brousselyLithiumInsertionHost1999,
  title = {Lithium Insertion into Host Materials: The Key to Success for {{Li}} Ion Batteries},
  author = {Broussely, M and Biensan, P. and Simon, B.},
  year = {1999},
  month = sep,
  volume = {45},
  pages = {3--22},
  issn = {00134686},
  doi = {10.1016/S0013-4686(99)00189-9},
  abstract = {The aim of this paper is to summarise the present situation in Li ion batteries, from a short historical perspective of the concepts and materials, to the present trends. It aims also at giving the scientists working in this \textregistered eld some picture of the impact of the insertion material properties on the \textregistered nal cell characteristics. The market and applications of lithium ion batteries, present and future, are also brie\textasciimacron y discussed. \# 1999 Elsevier Science Ltd. All rights reserved.},
  file = {/Users/shyue/Zotero/storage/IU3VI7MU/1999 - Broussely, Biensan, Simon - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta},
  keywords = {final cell characteristics,li ion batteries,lithium insertion},
  number = {1-2}
}

@article{bruceACConductivityPolycrystalline1983,
  title = {The {{A}}-{{C Conductivity}} of {{Polycrystalline LISICON}} , {{Li2}}+{{2xZn1}}-{{xGe04}} , and a {{Model}} for {{Intergranular Constriction Resistances}}},
  author = {Bruce, P G and West, A R},
  year = {1983},
  pages = {662--669},
  abstract = {The a-c conductivity ofa polycrystalline, Li + ion conducting solid electrolyte, LISICON, Li2+2xZnl-xGeO4, has been measured over the frequency range 10-3-107 Hz and attention focused on the methods of data analysis. The data show intragranular (bulk) and grain boundary effects in which, for a given sample, both effects are characterized by a similar activation energy; a constriction resistance model for the latter is proposed based on air gaps existing in polycrystalline sinters of less than theoretical density. The data only crudely fit a Debye-like equivalent circuit, composed of frequency independent resistors and capacitors, but fit well an equivalent circuit that contains Jonscher elements, i.e., frequency dependent admittances, in addition to normal R and C elements. Two such Jonscher elements are needed, one for the grain boundary and one for the intragranular contribution. With this circuit, departures from ideality in, e.g., the cpmplex impedance, admittance, and electric modulus planes are accounted for.},
  file = {/Users/shyue/Zotero/storage/AP42XTSS/1983 - Bruce, West - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {March}
}

@article{bruceEnergyStorageHorizon2008,
  title = {Energy Storage beyond the Horizon: {{Rechargeable}} Lithium Batteries},
  author = {Bruce, Peter G.},
  year = {2008},
  month = sep,
  volume = {179},
  pages = {752--760},
  issn = {01672738},
  doi = {10.1016/j.ssi.2008.01.095},
  file = {/Users/shyue/Zotero/storage/EHIRLG2E/2008 - Bruce - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {lithium-ion batteries,mesoporous electrodes,nanowire,o 2 cathode},
  number = {21-26}
}

@article{bruceIonicConductivityLISICON1982,
  title = {Ionic {{Conductivity}} of {{LISICON Solid Solutions Li2}}+{{2xZn1}}-{{xGeO4}}},
  author = {Bruce, P G and West, A R},
  year = {1982},
  volume = {44},
  pages = {354--365},
  file = {/Users/shyue/Zotero/storage/2LZHYT2E/1982 - Bruce, West - Journal of Solid State Chemistry.pdf},
  journal = {Journal of Solid State Chemistry}
}

@article{bruceIonTrappingIts1984,
  title = {Ion {{Trapping}} and {{Its Effect}} on the {{Conductivity Other Solid Electrolytes}} of {{LISICON}} and {{Other Solid Electrolytes}}},
  author = {Bruce, P G and West, A R},
  year = {1984},
  volume = {53},
  pages = {430--434},
  file = {/Users/shyue/Zotero/storage/HN4FUHIE/1984 - Bruce, West - Journal of Solid State Chemistry.pdf},
  journal = {Journal of Solid State Chemistry}
}

@article{bruceLithiumairLithiumsulfurBatteries2011,
  title = {Lithium-Air and Lithium-Sulfur Batteries},
  author = {Bruce, Peter G. and Hardwick, Laurence J. and Abraham, K.M.},
  year = {2011},
  month = jul,
  volume = {36},
  pages = {506--512},
  issn = {0883-7694},
  doi = {10.1557/mrs.2011.157},
  file = {/Users/shyue/Zotero/storage/FK8V6BWD/2011 - Bruce, Hardwick, Abraham - MRS Bulletin.pdf},
  journal = {MRS Bulletin},
  number = {07}
}

@article{brunaElectronSpinMagneticMoments1999,
  title = {Electron-{{Spin Magnetic Moments}} ( g {{Factors}}) of the {{Oxides LiO}}, {{NaO}}, and the {{Superoxides LiO}} 2 , {{NaO}} 2 . {{An}} Ab {{Initio Study}}},
  author = {Bruna, Pablo J. and Grein, Friedrich},
  year = {1999},
  month = apr,
  volume = {103},
  pages = {3294--3301},
  issn = {1089-5639},
  doi = {10.1021/jp984079u},
  file = {/Users/shyue/Zotero/storage/TAK6NVZ4/1999 - Bruna, Grein - The Journal of Physical Chemistry A.pdf},
  journal = {The Journal of Physical Chemistry A},
  number = {17}
}

@article{bruntonMethodsDatadrivenMultiscale2019,
  title = {Methods for Data-Driven Multiscale Model Discovery for Materials},
  author = {Brunton, Steven L and Kutz, J Nathan},
  year = {2019},
  month = jul,
  volume = {2},
  pages = {044002},
  issn = {2515-7639},
  doi = {10.1088/2515-7639/ab291e},
  file = {/Users/shyue/Zotero/storage/FZ2FLZXJ/Brunton and Kutz - 2019 - Methods for data-driven multiscale model discovery.pdf},
  journal = {Journal of Physics: Materials},
  language = {en},
  number = {4}
}

@article{bruzzoneRISMApproachLiquid2007,
  title = {A {{RISM}} Approach to the Liquid Structure and Solvation Properties of Ionic Liquids},
  author = {Bruzzone, Samantha and Malvaldi, Marco and Chiappe, C},
  year = {2007},
  month = nov,
  volume = {9},
  pages = {5576--81},
  issn = {1463-9076},
  file = {/Users/shyue/Zotero/storage/37XFT438/2007 - Bruzzone, Malvaldi, Chiappe - Physical Chemistry Chemical Physics.pdf},
  journal = {Physical Chemistry Chemical Physics},
  keywords = {Algorithms,Biological,Chemical,Chemistry,Imidazoles,Imidazoles: chemistry,Ionic Liquids,Ionic Liquids: chemistry,Models,Physical,Physicochemical Phenomena,Solubility,Solutions,Solvents,Solvents: chemistry,Temperature,Thermodynamics}
}

@article{bryantsevComputationalStudyMechanisms2011,
  title = {Computational {{Study}} of the {{Mechanisms}} of {{Superoxide}}-{{Induced Decomposition}} of {{Organic Carbonate}}-{{Based Electrolytes}}},
  author = {Bryantsev, Vyacheslav S and Blanco, Mario},
  year = {2011},
  month = mar,
  volume = {2},
  pages = {379--383},
  issn = {1948-7185},
  doi = {10.1021/jz1016526},
  abstract = {There is increasing experimental evidence that organic carbonatebased electrolytes are incompatible with the discharge products of the nonaqueous lithium-air (oxygen) battery. Theoretically, the lithium-air battery offers the highest gravimetric density for energy storage applications, promising to revolutionize electric vehicle transportation. Calculations suggest that propylene carbonate, ethylene carbonate, and dimethyl carbonate, commonly used electrolytes in Li-ion batteries, are easily decomposed by the superoxide ion via nucleophilic attack at the ethereal carbon atom. In the case of propylene carbonate, base-mediated proton abstraction from the methyl group has to be considered as an additional solvent decomposition pathway. The present study provides a mechanistic understanding of solvent instability to assist the design of stable electrolytes for Li-air energy storage systems.},
  file = {/Users/shyue/Zotero/storage/I8EZGE36/2011 - Bryantsev, Blanco - The Journal of Physical Chemistry Letters.pdf},
  journal = {The Journal of Physical Chemistry Letters},
  number = {5}
}

@article{bryantsevIdentificationStableSolvents2012,
  title = {The {{Identification}} of {{Stable Solvents}} for {{Nonaqueous Rechargeable Li}}-{{Air Batteries}}},
  author = {Bryantsev, V. S. and Uddin, J. and Giordani, V. and Walker, W. and Addison, D. and Chase, G. V.},
  year = {2012},
  month = nov,
  volume = {160},
  pages = {A160--A171},
  issn = {0013-4651},
  doi = {10.1149/2.027302jes},
  abstract = {Solvent plays a major role in determining the nature of discharge products and the extent of rechargeability of the nonaqueous lithiumair (oxygen) battery. Here we investigate chemical stability for a number of aprotic solvents against superoxide, including N,N-dialkyl amides, aliphatic and aromatic nitriles, oxygenated phosphorus (V) compounds, substituted 2-oxazolidinones, and fluorinated ethers. The free energy barriers for nucleophilic attack by superoxide and the C-H acidity constants in dimethyl sulfoxide are reported, which provide a theoretical framework for computational screening of stable solvents for Li-air batteries. Theoretical results are complemented by cyclic voltammetry to study the electrochemical reversibility of theO2/O2 - couple containing tetrabutylammonium salt and GCMS measurements to monitor solvent stability in the presence of KO2 and a Li salt. Excellent agreement among all quantum chemical, electrochemical, and chemical methods has been obtained in evaluating solvent stability against superoxide. The combined theoretical and experimental methodology provides a comprehensive testing ground to identify electrolyte solvents stable in the air cathode. Based upon this knowledge we report on the use of an amide-based electrolyte for rechargeable oxygen electrodes in Li-O2 secondary cells.},
  file = {/Users/shyue/Zotero/storage/Y4GVARF8/2012 - Bryantsev et al. - Journal of the Electrochemical Society.pdf},
  journal = {Journal of the Electrochemical Society},
  number = {1}
}

@article{bryantsevPredictingSolventStability2011,
  title = {Predicting Solvent Stability in Aprotic Electrolyte {{Li}}-Air Batteries: Nucleophilic Substitution by the Superoxide Anion Radical ({{O2}}(\textbullet -)).},
  author = {Bryantsev, Vyacheslav S and Giordani, Vincent and Walker, Wesley and Blanco, Mario and Zecevic, Strahinja and Sasaki, Kenji and Uddin, Jasim and Addison, Dan and Chase, Gregory V},
  year = {2011},
  month = nov,
  volume = {115},
  pages = {12399--409},
  issn = {1520-5215},
  doi = {10.1021/jp2073914},
  abstract = {There is increasing evidence that cyclic and linear carbonates, commonly used solvents in Li ion battery electrolytes, are unstable in the presence of superoxide and thus are not suitable for use in rechargeable Li-air batteries employing aprotic electrolytes. A detailed understanding of related decomposition mechanisms provides an important basis for the selection and design of stable electrolyte materials. In this article, we use density functional theory calculations with a Poisson-Boltzmann continuum solvent model to investigate the reactivity of several classes of aprotic solvents in nucleophilic substitution reactions with superoxide. We find that nucleophilic attack by O(2)(\textbullet -) at the O-alkyl carbon is a common mechanism of decomposition of organic carbonates, sulfonates, aliphatic carboxylic esters, lactones, phosphinates, phosphonates, phosphates, and sulfones. In contrast, nucleophilic reactions of O(2)(\textbullet -) with phenol esters of carboxylic acids and O-alkyl fluorinated aliphatic lactones proceed via attack at the carbonyl carbon. Chemical functionalities stable against nucleophilic substitution by superoxide include N-alkyl substituted amides, lactams, nitriles, and ethers. The results establish that solvent reactivity is strongly related to the basicity of the organic anion displaced in the reaction with superoxide. Theoretical calculations are complemented by cyclic voltammetry to study the electrochemical reversibility of the O(2)/O(2)(\textbullet -) couple containing tetrabutylammonium salt and GCMS measurements to monitor solvent stability in the presence of KO(2)(\textbullet ) and a Li salt. These experimental methods provide efficient means for qualitatively screening solvent stability in Li-air batteries. A clear correlation between the computational and experimental results is established. The combination of theoretical and experimental techniques provides a powerful means for identifying and designing stable solvents for rechargeable Li-air batteries.},
  file = {/Users/shyue/Zotero/storage/9JF5QLR4/2011 - Bryantsev et al. - The journal of physical chemistry. A.pdf},
  journal = {The journal of physical chemistry. A},
  number = {44},
  pmid = {21962008}
}

@article{bryantsevStabilityLithiumSuperoxide2010,
  title = {Stability of {{Lithium Superoxide LiO}} 2 in the {{Gas Phase}} : {{Computational Study}} of {{Dimerization}} and {{Disproportionation Reactions}}},
  author = {Bryantsev, Vyacheslav S and Blanco, Mario and Faglioni, Francesco},
  year = {2010},
  pages = {0--4},
  file = {/Users/shyue/Zotero/storage/PMRD9L5P/2010 - Bryantsev, Blanco, Faglioni - Journal of Physical Chemistry A.pdf},
  journal = {Journal of Physical Chemistry A}
}

@article{bSpinelLithiumTitanate2012,
  title = {Spinel Lithium Titanate ( {{Li}} 4 {{Ti}} 5 {{O}} 12 ) as Novel Anode Material for Room-Temperature Sodium-Ion Battery {${_\ast}$}},
  author = {B, Chin Phys and Liang, Zhao},
  year = {2012},
  volume = {21},
  pages = {2010--2013},
  doi = {10.1088/1674-1056/21/2/028201},
  file = {/Users/shyue/Zotero/storage/UWTYJMJE/2012 - B, Liang - Chin. Phys. B.pdf},
  journal = {Chin. Phys. B},
  keywords = {028201,10,1088,1674-1056,2,21,3 v,45,47,5 v lower storage,60,82,84,a,als exhibit 0,cb,doi,h,li 4 ti 5,lithium titanate,o 12,pacs,sodium-ion battery,spinel,voltage than,yz},
  number = {2}
}

@article{buchholzNaionBatteriesSynthesisCharacterization,
  title = {Toward {{Na}}-Ion {{Batteries}}-{{Synthesis}} and {{Characterization}} of a {{Novel High Capacity Na Ion Intercalation Material}}.},
  author = {Buchholz, Daniel and Moretti, Arianna and Kloepsch, Richard and Nowak, Sascha and Siozios, Vassilios and Winter, Martin and Passerini, Stefano.},
  pages = {Ahead of Print},
  issn = {0897-4756},
  doi = {10.1021/cm3029615},
  abstract = {The rapid growth of the worldwide demand of lithium for batteries (LIBs) can possibly lead to a shortage of its reserves. Sodium batteries represent a promising alternative because they enable much higher energy densities than other battery systems, with the exception of LIBs, and are not limited by sodium availability. Herein, we present a novel, Na+ ion intercalation material, Na0.45Ni0.22Co0.11Mn0.66O2 (space group P63/mmc) synthesized in air by a copptn. method followed by a thermal treatment and a water-rinsing step. This material performs a specific capacity of 135 mA h g-1 with a Coulombic efficiency exceeding 99.7\%. Upon long-term cycling tests the material shows excellent capacity retention after more than 250 cycles. Such an overall performance, superior to that of presently known sodium-ion cathodes, represents a step further toward the realization of sustainable batteries for efficient stationary energy storage. [on SciFinder(R)]},
  file = {/Users/shyue/Zotero/storage/NCE6IYDK/Unknown - Buchholz et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{buckinghamClassicalEquationState1938,
  title = {The Classical Equation of State of Gaseous Helium, Neon and Argon},
  author = {Buckingham, R. A.},
  year = {1938},
  month = oct,
  volume = {168},
  pages = {264--283},
  issn = {2053-9169},
  doi = {10.1098/rspa.1938.0173},
  abstract = {Title: The Helium, Neon and Argon. Authors: Buckingham, RA. Publication: Proceedings of the Royal Society of London.},
  file = {/Users/shyue/Zotero/storage/7MNRZHVD/1938 - Buckingham - Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.pdf},
  journal = {Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences},
  number = {933},
  pmid = {10856195}
}

@article{buergerDerivativeCrystalStructures1947,
  title = {Derivative {{Crystal Structures}}},
  author = {Buerger, M. J.},
  year = {1947},
  month = jan,
  volume = {15},
  pages = {1--16},
  issn = {0021-9606},
  doi = {10.1063/1.1746278},
  abstract = {There exists a class of crystal structures which are derived from others by generalization. These are here designated derivative structures. A special case of derivative structure is the popular "superstructure." The symmetry of a derivative structure is a subgroup of the sym- metry of the basic structure. Here the term "subgroup" is used in a wider sense than common in mathematical crystallography, and includes subgroups with multiple cells. The methods of finding the derivative symmetries are discussed. There are two important kinds of derivative structures, here designated substitution structures and distortion structures. Substitution struc- tures result when a set of different atoms is substituted for a set of like atoms in the basic structure. For a given kind of substitution, it is possible to predict the cell dimensions of the crystal resulting from the substitution, as well as all the possible symmetries it could have. Examples are cited of the applications of derivative structure theory to several branches of crystallography.},
  file = {/Users/shyue/Zotero/storage/FX6GAZD9/1947 - Buerger - The Journal of Chemical Physics.pdf},
  journal = {The Journal of Chemical Physics},
  number = {1}
}

@article{buhlInitioMolecularDynamics2005,
  title = {Ab Initio Molecular Dynamics of Liquid 1,3-Dimethylimidazolium Chloride.},
  author = {B{\"u}hl, Michael and Chaumont, Alain and Schurhammer, Rachel and Wipff, Georges},
  year = {2005},
  month = oct,
  volume = {109},
  pages = {18591--9},
  issn = {1520-6106},
  doi = {10.1021/jp0518299},
  abstract = {Density-functional-based Car-Parrinello molecular dynamics (CPMD) simulations have been performed for the ionic liquid 1,3-dimethylimidazolium chloride, [dmim]Cl, at 438 K. The local structure of the liquid is described in terms of various partial radial distribution functions and anisotropic spatial distributions, which reveal a significant extent of hydrogen bonding. The cation-anion distribution simulated with the BP86 functional is in qualitative agreement with the structural model derived from neutron diffraction data for the