text:
lithiation and delithiation reactions that are important in Li\textendash S batteries. The lithiation is studied on two low-energy surfaces, (100) and (001), of sulfur (S8), whereas delithiation is studied on the (111) surface of lithium sulfide (Li2S). The effect of electrolyte is included by constructing interfacial systems between these surfaces and dimethoxyethane, a widely used liquid electrolyte. During both lithiation and delithiation, a layer-by-layer reaction pattern is revealed. The evolution of atomistic structure and reaction voltage during lithiation and delithiation is studied, and the microscopic reaction mechanisms are analyzed. Dissolution of lithium polysulfides into the electrolyte is also observed in our simulations, which is attributed to the strong interaction between lithium polysulfides and electrolyte molecules in the form of lithium bonds. Studies of the delithiation process in Li2S confirm that the experimentally observed initial charge barrier is of kinetic origin.},
  file = {/Users/shyue/Zotero/storage/TWKNJ4UD/Arneson et al. - 2018 - Lithiation and Delithiation Processes in Lithium–S.pdf;/Users/shyue/Zotero/storage/J8JXF4J5/acs.jpcc.html},
  journal = {The Journal of Physical Chemistry C},
  number = {16}
}

@article{arroyo-dedompabloComputationalInvestigationLi2016,
  title = {Computational {{Investigation}} of {{Li Insertion}} in {{Li}} \textbackslash textlesssub\textbackslash textgreater3\textbackslash textless/Sub\textbackslash textgreater {{VO}} \textbackslash textlesssub\textbackslash textgreater4\textbackslash textless/Sub\textbackslash textgreater},
  author = {{Arroyo-de Dompablo}, M. Elena and Tartaj, Pedro and Amarilla, J. Manuel and Amador, Ulises},
  year = {2016},
  pages = {acs.chemmater.6b01519},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b01519},
  file = {/Users/shyue/Zotero/storage/TQBK8E5U/2016 - Arroyo-de Dompablo et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{arroyo-dedompabloDFTCalculationsCrystal2011,
  title = {{{DFT}}+{{U}} Calculations of Crystal Lattice, Electronic Structure, and Phase Stability under Pressure of {{TiO2}} Polymorphs},
  author = {{Arroyo-de Dompablo}, M. E. and {Morales-Garc{\'i}a}, a. and Taravillo, M.},
  year = {2011},
  volume = {135},
  pages = {054503},
  issn = {00219606},
  doi = {10.1063/1.3617244},
  file = {/Users/shyue/Zotero/storage/8M2P5ZJA/2011 - Arroyo-de Dompablo, Morales-García, Taravillo - The Journal of Chemical Physics.pdf},
  journal = {The Journal of Chemical Physics},
  number = {5}
}

@article{arroyo-dedompabloGainingInsightsEnergetics2009,
  title = {Gaining {{Insights}} into the {{Energetics}} of {{FePO}} 4 {{Polymorphs}}},
  author = {{Arroyo-de Dompablo}, M. Elena and Biskup, N. and {Gallardo-Amores}, J. M. and Moran, E. and Ehrenberg, H. and Amador, U.},
  year = {2009},
  month = nov,
  volume = {8},
  pages = {091109144106046},
  issn = {0897-4756},
  doi = {10.1021/cm9018869},
  file = {/Users/shyue/Zotero/storage/WADNTUE2/2009 - Arroyo-de Dompablo et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {10}
}

@article{arroyo-dedompabloOndemandDesignPolyoxianionic2006,
  title = {On-Demand Design of Polyoxianionic Cathode Materials Based on Electronegativity Correlations: {{An}} Exploration of the {{Li2MSiO4}} System ({{M}}={{Fe}}, {{Mn}}, {{Co}}, {{Ni}})},
  author = {{Arroyo-de Dompablo}, M and Armand, M and Tarascon, J and Amador, U},
  year = {2006},
  volume = {8},
  pages = {1292--1298},
  issn = {13882481},
  doi = {10.1016/j.elecom.2006.06.003},
  abstract = {A first principles investigation is performed to quantify how the inductive effect of different polyoxianions (XO4)n (X = Ge, Si, Sb, As, P) affects the lithium deintercalation voltage of olivine-LiCo+2XO4, LiyV+4OXO4 and LiyM+2XO4 (M = Mn, Fe, Co, Ni within the structure of Li2FeSiO4) compounds. In all cases, the calculated lithium deintercalation voltage correlates to the Mulliken X electronegativity, displaying a linear dependence for each structural type/redox couple. Experimental lithium deinsertion voltages already available in the literature support these results. Computational results on Li2MSiO4 are used to evaluate the electrochemical performance of these materials. Li2FeSiO4 will develop a reversible specific capacity limited to the extraction of one lithium ion. Li2MnSiO4 is predicted to have a poor electronic conductivity. The calculated lithium extraction voltages of Co and Ni silicates are too high for current electrolytes. The optimized structure of the fully delithiated MSiO4 suggests that this host is unstable, pointing out to a possible structural transformation during the charge/discharge of the lithium cells.},
  file = {/Users/shyue/Zotero/storage/WCGGFZCT/2006 - Arroyo-de Dompablo et al. - Electrochemistry Communications.pdf},
  journal = {Electrochemistry Communications},
  keywords = {ab initio,battery,density functional theory,electrode material,electronegativity,li-ion battery,silicates},
  number = {8}
}

@article{artrithConstructingFirstprinciplesPhase2018,
  title = {Constructing First-Principles Phase Diagrams of Amorphous {{LixSi}} Using Machine-Learning-Assisted Sampling with an Evolutionary Algorithm},
  author = {Artrith, Nongnuch and Urban, Alexander and Ceder, Gerbrand},
  year = {2018},
  month = mar,
  volume = {148},
  pages = {241711},
  issn = {0021-9606},
  doi = {10.1063/1.5017661},
  file = {/Users/shyue/Zotero/storage/EDWHSUIS/Artrith et al. - 2018 - Constructing first-principles phase diagrams of am.pdf;/Users/shyue/Zotero/storage/L4VWCNTV/1.html},
  journal = {The Journal of Chemical Physics},
  number = {24}
}

@article{aryaCriticalComparisonEquilibrium2001,
  title = {A Critical Comparison of Equilibrium, Non-Equilibrium and Boundary-Driven Molecular Dynamics Techniques for Studying Transport in Microporous Materials},
  author = {Arya, Gaurav and Chang, Hsueh-Chia and Maginn, Edward J.},
  year = {2001},
  volume = {115},
  pages = {8112},
  issn = {00219606},
  doi = {10.1063/1.1407002},
  abstract = {Transport in an idealized model with variable pore diameter as well as an AlPO4-5 zeolite is examined using three different molecular dynamics techniques: {$\sim$}1! equilibrium molecular dynamics {$\sim$}EMD!; {$\sim$}2! external field nonequilibrium molecular dynamics {$\sim$}EF\textendash NEMD!; and {$\sim$}3! dual control volume grand canonical molecular dynamics {$\sim$}DCV\textendash GCMD!. The EMD and EF\textendash NEMD methods yield identical transport coefficients for all the systems studied. The transport coefficients calculated using the DCV\textendash GCMD method, however, tend to be lower than those obtained from the EMD and EF\textendash NEMD methods unless a large ratio of stochastic to dynamic moves is used for each control volume, and a streaming velocity is added to all inserted molecules. Through development and application of a combined reaction\textendash diffusion\textendash convection model, this discrepancy is shown to be due to spurious mass and momentum transfers caused by the control volume equilibration procedure. This shortcoming can be remedied with a proper choice of streaming velocity in conjunction with a well-maintained external field, but the associated overhead makes it much less efficient than either the EMD or EF\textendash NEMD techniques.},
  file = {/Users/shyue/Zotero/storage/QMXF2W7J/2001 - Arya, Chang, Maginn - The Journal of Chemical Physics.pdf},
  journal = {The Journal of Chemical Physics},
  number = {17}
}

@article{aryasetiawanCalculationsHubbardFirstprinciples2006,
  title = {Calculations of {{Hubbard U}} from First-Principles},
  author = {Aryasetiawan, F. and Karlsson, K. and Jepsen, O. and Sch{\"o}nberger, U.},
  year = {2006},
  month = sep,
  volume = {74},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.74.125106},
  file = {/Users/shyue/Zotero/storage/L9MJ7QIG/2006 - Aryasetiawan et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {12}
}

@article{aryasetiawanGWMethod1998,
  title = {The {{GW}} Method},
  author = {Aryasetiawan, F. and Gunnarsson, O},
  year = {1998},
  volume = {61},
  pages = {237--312},
  issn = {0034-4885},
  abstract = {Calculations of ground-state and excited-state properties of materials have been one of the major goals of condensed matter physics. Ground-state properties of solids have been extensively investigated for several decades within the standard density functional theory. Excited-state properties, on the other hand, were relatively unexplored in ab initio calculations until a decade ago. The most suitable approach up to now for studying excited-state properties of extended systems is the Green function method. To calculate the Green function one requires the self-energy operator which is non-local and energy dependent. In this article we describe the \{GW\} approximation which has turned out to be a fruitful approximation to the self-energy. The Green function theory, numerical methods for carrying out the self-energy calculations, simplified schemes, and applications to various systems are described. Self-consistency issue and new developments beyond the \{GW\} approximation are also discussed as well as the success and shortcomings of the \{GW\} approximation.},
  file = {/Users/shyue/Zotero/storage/JSHHZGFL/1998 - Aryasetiawan, Gunnarsson - Reports on Progress in Physics.pdf},
  journal = {Reports on Progress in Physics}
}

@article{asabinaSynthesisHydrothermalStudy2010,
  title = {Synthesis and {{Hydrothermal Study}} of ({{Na}},{{K}}){{M2}}({{PO4}})3 ({{M}} = {{Ti}}, {{Zr}}, {{Hf}}) {{Solid Solutions}}},
  author = {Asabina, E.A. and Pet'kov, V.I. and Kovalsky, A.M. and Kotelnikov, A.R.},
  year = {2010},
  month = may,
  volume = {12},
  pages = {195},
  issn = {1562-3920},
  doi = {10.18321/ectj44},
  abstract = {(Na,K)M2(PO4)3 (M = Ti, Zr, Hf) continuous solid solutions were synthesized by sol-gel and solidstate methods. Cation-exchange reactions in the NaM2(PO4)3\textendash KM2(PO4)3\textendash NaCl\textendash KCl\textendash H2O systems were\textbackslash textlessbr /\textbackslash textgreaterstudied at T = 723 \textendash{} 973 K and p = 100 \textendash{} 200 MPa. The concentration dependences of unit cell parameters of the studied phosphates were found. The sodium/potassium distribution coefficients in the phosphate-fluid systems were functions of the solid solution compositions, that is, the systems behave nonideally. The excess volumes and excess Gibbs functions of solid solutions mixing were fitted to thirdorder polynomials and described in terms of the Margules model. From the comparison of the results obtained Ti-, Zr-, and Hf-systems, we made the conclusion that the titanium phosphates show greater\textbackslash textlessbr /\textbackslash textgreaternonideality than zirconium and hafnium phosphates and lower thermodynamic stability to decomposition to double phosphates at high pressures and temperatures.},
  file = {/Users/shyue/Zotero/storage/DR3IE2TK/2010 - Asabina et al. - Eurasian Chemico-Technological Journal.pdf},
  journal = {Eurasian Chemico-Technological Journal},
  number = {3,4}
}

@article{asanoSolidHalideElectrolytes2018,
  title = {Solid {{Halide Electrolytes}} with {{High Lithium}}-{{Ion Conductivity}} for {{Application}} in 4 {{V Class Bulk}}-{{Type All}}-{{Solid}}-{{State Batteries}}},
  author = {Asano, Tetsuya and Sakai, Akihiro and Ouchi, Satoru and Sakaida, Masashi and Miyazaki, Akinobu and Hasegawa, Shinya},
  year = {2018},
  month = nov,
  volume = {30},
  pages = {1803075},
  issn = {09359648},
  doi = {10.1002/adma.201803075},
  abstract = {New lithium halide solid-electrolyte materials, Li 3 YCl 6 and Li 3 YBr 6 , are found to exhibit high lithium-ion conductivity, high deformability, and high chemical and electrochemical stability, which are required properties for all-solid-state battery (ASSB) applications, particularly for large-scale deployment. The lithium-ion conductivities of cold-pressed powders surpass 1 mS cm -1 at room temperature without additional intergrain or grain boundary resistances. Bulk-type ASSB cells employing these new halide solid electrolyte materials exhibit coulombic efficiencies as high as 94\% with an active cathode material of LiCoO 2 without any extra coating. These superior electrochemical characteristics, as well as their material stability, indicate that lithium halide salts are another promising candidate for ASSB solid electrolytes in addition to sulfides or oxides.},
  file = {/Users/shyue/Zotero/storage/42EYVGPN/2018 - Asano et al. - Advanced Materials.pdf},
  journal = {Advanced Materials},
  number = {44}
}

@article{ashishTiNb2O7GrapheneHybrid2015,
  title = {{{TiNb2O7}}/{{Graphene}} Hybrid Material as High Performance Anode for Lithium-Ion Batteries},
  author = {Ashish, A.G. and Arunkumar, P. and Babu, Binson and Manikandan, P. and Sarang, Som and Shaijumon, M.M.},
  year = {2015},
  volume = {176},
  pages = {285--292},
  issn = {00134686},
  doi = {10.1016/j.electacta.2015.06.122},
  abstract = {We report the synthesis of TiNb2O7/Graphene (TNO-TG) hybrid nanomaterial by simple solvothermal process, with TiNb2O7 nanoparticles anchored on the reduced graphene oxide (rGO) sheets. TNO-TG hybrid nanomaterial showed excellent electrochemical performance when studied as anode for Lithium-ion battery, with an exceptionally high rate capability (capacity retention of 80\% at 16C rate) along with high discharge capacity ({$\sim$}230mAhg-1 after 50 cycles at 0.1C). A full cell Li-ion battery has been fabricated with TNO-TG as anode and LiNi1/3Mn1/3Co1/3O2:LiNi0.5Mn0.5O2 (wt\% of 75:25) as cathode, which delivered an average cell voltage of {$\sim$}2.5V with an initial anode-specific discharge capacity of 211mAhg-1, when cycled in the voltage range of 1.5\textendash 3.5V at 0.1C. The obtained results are very promising and we believe the current findings will lead to new directions in the on-going search for safe and high performance anodes for rechargeable lithium-ion batteries.},
  file = {/Users/shyue/Zotero/storage/4PA23QLS/2015 - Ashish et al. - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta},
  keywords = {nanocomposite material}
}

@article{ashtonTopologyScalingIdentificationLayered2016,
  title = {Topology-{{Scaling Identification}} of {{Layered Solids}} and {{Stable Exfoliated 2D Materials}}},
  author = {Ashton, Michael and Paul, Joshua and Sinnott, Susan B. and Hennig, Richard G.},
  year = {2016},
  month = oct,
  pages = {1--5},
  abstract = {The Materials Project crystal structure database has been searched for materials possessing layered motifs in their crystal structures using a topology-scaling algorithm. The algorithm identifies and measures the sizes of bonded atomic clusters in a structure's unit cell, and determines their scaling with cell size. The search yielded 826 stable layered materials, which are considered as candidates for the formation of two-dimensional monolayers via exfoliation. Density-functional theory calculates the exfoliation energy of each material and 681 monolayers are found to exhibit exfoliation energies below those of certain already-extant two-dimensional materials, indicating the possibility of exfoliating them from bulk phases. The crystal structures of these two-dimensional materials provide templates for future theoretical searches of stable two-dimensional materials. The optimized structures and other data for all 826 monolayers are provided at https://materialsweb.org.},
  file = {/Users/shyue/Zotero/storage/TJMGMTJC/2016 - Ashton et al. - Unknown.pdf},
  number = {c}
}

@article{assaryComputationalStudiesPolysiloxanes2011,
  title = {Computational {{Studies}} of {{Polysiloxanes}}: {{Oxidation Potentials}} and {{Decomposition Reactions}}},
  author = {Assary, Rajeev S and Curtiss, Larry A and Redfern, Paul C and Zhang, Zhengcheng and Amine, Khalil},
  year = {2011},
  month = jun,
  volume = {115},
  pages = {12216--12223},
  issn = {1932-7447},
  doi = {10.1021/jp2019796},
  abstract = {Silicon-containing solvents have tremendous potential for application as electrolytes for electrical energy storage devices such as lithium-ion (air) batteries and supercapacitors. Quantum chemical methods were employed to investigate trends in oxidation potentials and decomposition reactions of a series of polysiloxanes. Various electron-donating and -withdrawing substituents can be used to tune the oxidation potential in shorter chain siloxanes but not in longer ones. Decomposition reactions of siloxanes in their oxidized states were investigated and compared against their carbon analogues. These studies suggest that the SiO group provides added stability for siloxanes over their carbon analogues. Computational studies have also been performed for various disiloxanes and siloxanes with spacer groups to understand their thermochemical stability and oxidation potentials.},
  file = {/Users/shyue/Zotero/storage/34HKYGEA/2011 - Assary et al. - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C},
  number = {24}
}

@article{astaTheoreticalstudyAlloyPhaseStability1993,
  title = {Theoretical-Study of {{Alloy Phase}}-{{Stability}} in the {{Cd}}-{{Mg System}}},
  author = {Asta, M and McCormack, R and {de Fontaine}, D},
  year = {1993},
  volume = {48(2)},
  pages = {748--766},
  journal = {Physical Review B}
}

@article{atanasovPolarizableContinuumModel1999,
  title = {Polarizable Continuum Model for Lithium Interface Transitions between a Liquid Electrolyte and an Intercalation Electrode},
  author = {Atanasov, M and Daul, C and Barras, JL and Benco, L and Deiss, E},
  year = {1999},
  volume = {121},
  pages = {165--174},
  file = {/Users/shyue/Zotero/storage/SX7S4ENH/1999 - Atanasov et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics}
}

@article{aurbachComparativeStudySynthetic1996,
  title = {A {{Comparative Study}} of {{Synthetic Graphite}} and {{Li Electrodes}} in {{Electrolyte Solutions Based}} on {{Ethylene Carbonate}}-{{Dimethyl Carbonate Mixtures}}},
  author = {Aurbach, D.},
  year = {1996},
  volume = {143},
  pages = {3809},
  issn = {00134651},
  doi = {10.1149/1.1837300},
  abstract = {This work entails a comparative study of both Li and synthetic graphite electrodes in electrolyte solutions based on ethylene and dimethyl carbonates (EC-DMC) and the impact of the salt used [from the LiAsF6, LiClO4, LiPF6, LiBF4, and LiN(SO2CF3)2 list]. The presence of some additives in solutions (e.g., Li2COR, CO2, tributylamine) and the effect of the particle size of the carbon on the electrode's behavior were investigated. The correlation between the surface chemistry, the morphology, and the performance of Li and graphite electrodes was explored using surface sensitive Fourier transform infrared and x-ray and photoelectron spectroscopies, impedance spectroscopy, x-ray diffraction and scanning electron microscopy in conjunction with standard electrochemical techniques. Synthetic graphite anodes could be cycled (Li intercalation-deintercalation) hundreds of times at a capacity close to the optimal (x \textrightarrow{} 1 in LixC6) in EC-DMC solutions due to the formation of highly stable and passivating surface films in which EC reduction products such as (CH2OCO2Li)2 are the major constituents. The cycling efficiency of Li metal anodes in these solutions, however, is lower than that obtained in ethereal solutions and seems to be too low for Li-metal liquid electrolyte, rechargeable battery application. The connection between the solution composition and the electrode's performance is discussed.},
  file = {/Users/shyue/Zotero/storage/7RSNVEAV/1996 - Aurbach - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {12}
}

@article{aurbachDesignElectrolyteSolutions2004,
  title = {Design of Electrolyte Solutions for {{Li}} and {{Li}}-Ion Batteries: A Review},
  author = {Aurbach, Doron and Talyosef, Yosef and Markovsky, Boris and Markevich, Elena and Zinigrad, Ella and Asraf, Liraz and Gnanaraj, Joseph S. and Kim, Hyeong-Jin},
  year = {2004},
  month = nov,
  volume = {50},
  pages = {247--254},
  issn = {00134686},
  doi = {10.1016/j.electacta.2004.01.090},
  file = {/Users/shyue/Zotero/storage/EXG7D6Z4/2004 - Aurbach et al. - Electrochimica Acta.pdf;/Users/shyue/Zotero/storage/GBDLEAA9/2004 - Aurbach et al. - Electrochimica Acta(2).pdf},
  journal = {Electrochimica Acta},
  keywords = {additives,elevated temperature,rechargeable lithium batteries,safety,surface reactions},
  number = {2-3}
}

@article{avdeevScreeningAlkalimetalIon2012,
  title = {Screening of the Alkali-Metal Ion Containing Materials from the {{Inorganic Crystal Structure Database}} ({{ICSD}}) for High Ionic Conductivity Pathways Using the Bond Valence Method},
  author = {Avdeev, Max and Sale, Matthew and Adams, Stefan and Rao, R. Prasada},
  year = {2012},
  month = mar,
  pages = {2--5},
  issn = {01672738},
  doi = {10.1016/j.ssi.2012.02.014},
  abstract = {High ionic conductivity is one of the key characteristics of electrolytes and electrode materials directly affecting performance of electrochemical devices in which they are used. In the case of inorganic crystalline solid electrolytes and insertion cathodes the topology and geometry of crystal structure essentially defines ionic conductivity and charge\textendash discharge rates. We employed the bond valence method to identify materials with crystal structures featuring infinite networks of pathways of suitable size that is a prerequisite for fast ion transport. Taking advantage of the method low computational cost, we carried out exhaustive analysis of {$\sim$}13,000 entries of the Inorganic Crystal Structure Database and ranked the materials based on the fraction of crystal structure space with low bond-valence mismatch. The results may be used as a guide for further theoretical and experimental studies of promising compositions.},
  file = {/Users/shyue/Zotero/storage/4ANDTKJ3/2012 - Avdeev et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {Bond valence method,Ion migration paths,Ionic conductivity,Modelling}
}

@article{avdoshenkoStrainEnhancementHighk2013,
  title = {Strain Enhancement of High-k Dielectric Response in ({{La}}/{{Sc}})2 {{O3}} and {{LaScO3}} : An Ab-Initio Study},
  author = {Avdoshenko, Stas M. and Strachan, Alejandro},
  year = {2013},
  month = jun,
  abstract = {We use density functional theory within the generalized gradient approximation to characterize the dielectric response of rare earth oxides: (La,Sc)2 O3 bixbyite, and LaScO3 perovskite. We focus on the role of strain on the phonon contribution of the dielectric constant and find that, contrary to the classical expectation based on the Clausius-Mossotti relation, tensile volumetric strain and volume-conserving bi- axial strain on the order of +/-1\% can lead to an increase in dielectric constant of up to 20\%. The insight into the atomic mechanisms responsible for these effects and the quantitative results in this paper can contribute to the development and understanding of high-\{\$\textbackslash backslash\$kappa\} materials.},
  file = {/Users/shyue/Zotero/storage/WGSTB7XD/2013 - Avdoshenko, Strachan - Condensed Matter.pdf},
  journal = {Condensed Matter},
  keywords = {high-κ materials,strain engineering}
}

@article{awakaSynthesisStructureAnalysis2009,
  title = {Synthesis and Structure Analysis of Tetragonal {{Li7La3Zr2O12}} with the Garnet-Related Type Structure},
  author = {Awaka, Junji and Kijima, Norihito and Hayakawa, Hiroshi and Akimoto, Junji},
  year = {2009},
  month = aug,
  volume = {182},
  pages = {2046--2052},
  issn = {00224596},
  doi = {10.1016/j.jssc.2009.05.020},
  abstract = {Wehavesuccessfullysynthesizedahigh-puritypolycrystallinesampleoftetragonalLi7La3Zr2O12. Single crystals havebeenalsogrownbyafluxmethod.Thesingle-crystalX-raydiffractionanalysisverifiesthat tetragonalLi7La3Zr2O12 has thegarnet-relatedtypestructurewithaspacegroupof I41/acd (no. 142).The lattice constantsare a {$\frac{1}{4}$} 13.134(4)A\r{} and c {$\frac{1}{4}$} 12.663(8)A\r{} . Thegarnet-typeframeworkstructureis composedoftwotypesofdodecahedralLaO8 and octahedralZrO6. Liatomsoccupythree crystallographic sitesintheintersticesofthisframeworkstructure,whereLi(1),Li(2),andLi(3)atoms are locatedatthetetrahedral8a site andthedistortedoctahedral16f and 32g sites, respectively.The structure isalsoinvestigatedbytheRietveldmethodwithX-rayandneutronpowderdiffractiondata. ThesediffractionpatternsareidentifiedasthetetragonalLi7La3Zr2O12 structuredeterminedfromthe single-crystaldata.ThepresenttetragonalLi7La3Zr2O12 sample exhibitsabulkLi-ionconductivityof sb {$\frac{1}{4}$} 1.63106S cm1 and grain-boundaryLi-ionconductivityof sgb {$\frac{1}{4}$} 5.59107S cm1 at 300K. The activationenergyisestimatedtobe Ea {$\frac{1}{4}$} 0.54 eVinthetemperaturerangeof300\textendash 560K.},
  file = {/Users/shyue/Zotero/storage/GDI5MSIJ/2009 - Awaka et al. - Journal of Solid State Chemistry.pdf},
  journal = {Journal of Solid State Chemistry},
  keywords = {Crystal growth,Garnet,Lithium-ion conductor,Neutron powder diffraction,Single-crystal X-ray diffraction,X-ray powder diffraction},
  number = {8}
}

@article{aydinolInitioStudyLithium1997,
  title = {Ab Initio Study of Lithium Intercalation in Metal Oxides and Metal Dichalcogenides},
  author = {Aydinol, M K and Kohan, A F and Ceder, Gerbrand and Cho, K and Joannopoulos, J},
  year = {1997},
  volume = {56},
  pages = {1354--1365},
  file = {/Users/shyue/Zotero/storage/JCICZC9D/1997 - Aydinol et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {3}
}

@article{aykolNetworkAnalysisSynthesizable2019,
  title = {Network Analysis of Synthesizable Materials Discovery},
  author = {Aykol, Muratahan and Hegde, Vinay I. and Hung, Linda and Suram, Santosh and Herring, Patrick and Wolverton, Chris and Hummelsh{\o}j, Jens S.},
  year = {2019},
  month = may,
  volume = {10},
  pages = {2018},
  issn = {2041-1723},
  doi = {10.1038/s41467-019-10030-5},
  abstract = {Predicting the synthesizability of inorganic materials is challenging due to the many variables and complex phenomena involved in synthesis. Here, the authors combine material stabilities with a historical analysis of experimental discovery timelines as a temporal network to predict the synthesizability of hypothetical materials.},
  copyright = {2019 The Author(s)},
  file = {/Users/shyue/Zotero/storage/7CALD845/Aykol et al. - 2019 - Network analysis of synthesizable materials discov.pdf;/Users/shyue/Zotero/storage/75EMGDV9/s41467-019-10030-5.html},
  journal = {Nature Communications},
  language = {En},
  number = {1}
}

@article{aykolThermodynamicLimitSynthesis2018,
  title = {Thermodynamic Limit for Synthesis of Metastable Inorganic Materials},
  author = {Aykol, Muratahan and Dwaraknath, Shyam S. and Sun, Wenhao and Persson, Kristin A.},
  year = {2018},
  month = apr,
  volume = {4},
  pages = {eaaq0148},
  issn = {2375-2548},
  doi = {10.1126/sciadv.aaq0148},
  file = {/Users/shyue/Zotero/storage/7NEV6IQL/Aykol et al. - 2018 - Thermodynamic limit for synthesis of metastable in.pdf;/Users/shyue/Zotero/storage/LSKHGWZI/2018 - Aykol et al. - Science Advances.pdf},
  journal = {Science Advances},
  language = {en},
  number = {4}
}

@article{babacanBayesianCompressiveSensing2010,
  title = {Bayesian Compressive Sensing Using Laplace Priors.},
  author = {Babacan, S Derin and Molina, Rafael and Katsaggelos, Aggelos K},
  year = {2010},
  month = jan,
  volume = {19},
  pages = {53--63},
  issn = {1941-0042},
  doi = {10.1109/TIP.2009.2032894},
  abstract = {In this paper, we model the components of the compressive sensing (CS) problem, i.e., the signal acquisition process, the unknown signal coefficients and the model parameters for the signal and noise using the Bayesian framework. We utilize a hierarchical form of the Laplace prior to model the sparsity of the unknown signal. We describe the relationship among a number of sparsity priors proposed in the literature, and show the advantages of the proposed model including its high degree of sparsity. Moreover, we show that some of the existing models are special cases of the proposed model. Using our model, we develop a constructive (greedy) algorithm designed for fast reconstruction useful in practical settings. Unlike most existing CS reconstruction methods, the proposed algorithm is fully automated, i.e., the unknown signal coefficients and all necessary parameters are estimated solely from the observation, and, therefore, no user-intervention is needed. Additionally, the proposed algorithm provides estimates of the uncertainty of the reconstructions. We provide experimental results with synthetic 1-D signals and images, and compare with the state-of-the-art CS reconstruction algorithms demonstrating the superior performance of the proposed approach.},
  file = {/Users/shyue/Zotero/storage/E5K7GDVC/2010 - Babacan, Molina, Katsaggelos - IEEE transactions on image processing a publication of the IEEE Signal Processing Society.pdf},
  journal = {IEEE transactions on image processing : a publication of the IEEE Signal Processing Society},
  number = {1},
  pmid = {19775966}
}

@article{bachmanInorganicSolidStateElectrolytes2016,
  title = {Inorganic {{Solid}}-{{State Electrolytes}} for {{Lithium Batteries}}: {{Mechanisms}} and {{Properties Governing Ion Conduction}}},
  author = {Bachman, John Christopher and Muy, Sokseiha and Grimaud, Alexis and Chang, Hao-Hsun and Pour, Nir and Lux, Simon F. and Paschos, Odysseas and Maglia, Filippo and Lupart, Saskia and Lamp, Peter and Giordano, Livia and {Shao-Horn}, Yang},
  year = {2016},
  month = jan,
  volume = {116},
  pages = {140--162},
  issn = {0009-2665},
  doi = {10.1021/acs.chemrev.5b00563},
  file = {/Users/shyue/Zotero/storage/W838P5FQ/2016 - Bachman et al. - Chemical Reviews(2).pdf},
  journal = {Chemical Reviews},
  number = {1}
}

@article{bachurinInitioStudyBeryllium2017,
  title = {Ab Initio Study of Beryllium Surfaces with Different Hydrogen Coverages},
  author = {Bachurin, D.V. and Vladimirov, P.V.},
  year = {2017},
  month = may,
  issn = {13596454},
  doi = {10.1016/j.actamat.2017.05.031},
  file = {/Users/shyue/Zotero/storage/68Z5QYIN/2017 - Bachurin, Vladimirov - Acta Materialia.pdf},
  journal = {Acta Materialia},
  keywords = {ab initio calculations,abstract,basal,beryllium,close-packed beryllium surfaces,concentration on principal hexagonal,crystal,equilibrium shape of a,hydrogen,ii,prismatic type i and,surface energy,the effect of hydrogen}
}

@article{bahnObjectorientedScriptingInterface2002,
  title = {An Object-Oriented Scripting Interface to a Legacy Electronic Structure Code},
  author = {Bahn, Sune R. and Jacobsen, Karsten W.},
  year = {2002},
  volume = {4},
  pages = {56--66},
  issn = {15219615},
  doi = {10.1109/5992.998641},
  abstract = {The authors have created an object-oriented scripting interface to a mature density functional theory code. The interface gives users a high-level, flexible handle on the code without rewriting the underlying number-crunching code. The authors also discuss the design issues and advantages of homogeneous interfaces},
  file = {/Users/shyue/Zotero/storage/QHD528GL/2002 - Bahn, Jacobsen - Computing in Science and Engineering.pdf},
  journal = {Computing in Science and Engineering},
  number = {3},
  pmid = {175131400009}
}

@article{baierleinElusiveChemicalPotential2001,
  title = {The Elusive Chemical Potential},
  author = {Baierlein, Ralph},
  year = {2001},
  volume = {69},
  pages = {423},
  issn = {00029505},
  doi = {10.1119/1.1336839},
  file = {/Users/shyue/Zotero/storage/RNIGV8T2/2001 - Baierlein - American Journal of Physics.pdf},
  journal = {American Journal of Physics},
  number = {4}
}

@article{baikComputingRedoxPotentials2002,
  title = {Computing {{Redox Potentials}} in {{Solution}} : {{Density Functional Theory}} as {{A Tool}} for {{Rational Design}} of {{Redox Agents}}},
  author = {Baik, Mu-hyun and Friesner, Richard A},
  year = {2002},
  volume = {106},
  pages = {7407--7412},
  file = {/Users/shyue/Zotero/storage/FVZHSPSY/2002 - Baik, Friesner - Journal of Physical Chemistry A.pdf},
  journal = {Journal of Physical Chemistry A}
}

@article{baiTransitionLithiumGrowth2016,
  title = {Transition of Lithium Growth Mechanisms in Liquid Electrolytes},
  author = {Bai, Peng and Li, Ju and Brushett, Fikile R. and Bazant, Martin Z.},
  year = {2016},
  pages = {13--17},
  issn = {1754-5692},
  doi = {10.1039/C6EE01674J},
  file = {/Users/shyue/Zotero/storage/3VMNPSLN/2016 - Bai et al. - Energy Environ. Sci.pdf},
  journal = {Energy Environ. Sci.}
}

@article{bakerSwellingElasticDeformation2016,
  title = {Swelling and {{Elastic Deformation}} of {{Lithium}}-{{Silicon Electrode Materials}}},
  author = {Baker, Daniel R. and Verbrugge, Mark W. and Bower, Allan F.},
  year = {2016},
  month = jan,
  volume = {163},
  pages = {A624--A631},
  issn = {0013-4651},
  doi = {10.1149/2.0211605jes},
  file = {/Users/shyue/Zotero/storage/UDPAL8S8/2016 - Baker, Verbrugge, Bower - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {5}
}

@inproceedings{balacLargeScalePredictive2013,
  title = {Large {{Scale}} Predictive Analytics for Real-Time Energy Management},
  booktitle = {2013 {{IEEE International Conference}} on {{Big Data}}},
  author = {Balac, Natasha and Sipes, Tamara and Wolter, Nicole and Nunes, Kenneth and Sinkovits, Bob and Karimabadi, Homa},
  year = {2013},
  month = oct,
  pages = {657--664},
  publisher = {{IEEE}},
  doi = {10.1109/BigData.2013.6691635},
  file = {/Users/shyue/Zotero/storage/24323JP6/2013 - Balac et al. - 2013 IEEE International Conference on Big Data.pdf},
  isbn = {978-1-4799-1293-3},
  keywords = {big data,data mining,smart grid,time series}
}

@article{balesDynamicsIrreversibleIsland1994,
  title = {Dynamics of Irreversible Island Growth during Submonolayer Epitaxy},
  author = {Bales, G. S. and Chrzan, D. C.},
  year = {1994},
  month = sep,
  volume = {50},
  pages = {6057--6067},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.50.6057},
  abstract = {The nucleation and growth of two-dimensional islands during the submonolayer stage of epitaxial growth is studied with kinetic Monte Carlo simulations and mean-field rate equations. Previous work on irreversible growth is extended to include relaxation of island shapes by edge diffusion. Island morphologies range from ramified structures at low temperatures to compact, polygonal shapes at higher temperatures. Using a self-consistent calculation of the rate coefficients, quantitative agreement is obtained between the solution to coupled, mean-field rate equations and the simulation results for average quantities. The island size distribution function is described by a single universal ''scaling function.'' The average island size is the only important scale for determining island densities. It is shown that the general form of the scaling ansatz applies to wider range of coverages than anticipated previously. This scaling form is combined with the solution to the rate equations to explore explicitly the D/F dependence of the number density of islands (D is the surface diffusion coefficient and F is the deposition flux). \textcopyright{} 1994 The American Physical Society.},
  journal = {Physical Review B},
  number = {9}
}

@article{balsysRefinementStructureNa01996,
  title = {Refinement of the Structure of {{Na0}}.{{74CoO2}} Using Neutron Powder Diffraction},
  author = {Balsys, Ronald J and Davisb, R Lindsay},
  year = {1996},
  volume = {93},
  pages = {279--282},
  abstract = {Refinement of the structure of Na 0\_74(2jCo02 was carried out using neutron diffraction data. The material was indexed using the hexagonal P6,/mmc space group with lattice parameters a = 2.840(l) w and c = 10.81 l(1) A. High resolution neutron powder diffraction data of the layered metal oxide were analysed ab initio to reveal a structure with alternating sodium layers intercalated between octahedral sheets of cobalt oxide (Coo,). The two sites available for occupancy by the sodium ion in the sodium layer of the unit cell are (2/3, l/3, l/4) and (0, 0, l/4). The sodium ions occupy the two available sites unequally (the probability of finding sodium ions at one site being approximately twice that for the other site) due to the influence of second nearest neighbour cobalt ions.},
  file = {/Users/shyue/Zotero/storage/K78FI33M/1996 - Balsys, Davisb - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {neutron powder,sodium cobalt oxide}
}

@article{banerjeeNaSbSSolution2016,
  title = {Na 3 {{SbS}} 4 : {{A Solution Processable Sodium Superionic Conductor}} for {{All}}-{{Solid}}-{{State Sodium}}-{{Ion Batteries}}},
  author = {Banerjee, Abhik and Park, Kern Ho and Heo, Jongwook W. and Nam, Young Jin and Moon, Chang Ki and Oh, Seung M. and Hong, Seung-Tae and Jung, Yoon Seok},
  year = {2016},
  month = aug,
  volume = {128},
  pages = {9786--9790},
  issn = {00448249},
  doi = {10.1002/ange.201604158},
  journal = {Angewandte Chemie},
  number = {33}
}

@article{banerjeePossibleApplication2Dboron2014,
  title = {Possible Application of {{2D}}-Boron Sheets as Anode Material in Lithium Ion Battery: {{A DFT}} and {{AIMD}} Study},
  author = {Banerjee, Swastika and Periyasamy, Ganga and Pati, Swapan K.},
  year = {2014},
  volume = {2},
  pages = {3856},
  issn = {2050-7488},
  doi = {10.1039/c3ta14041e},
  file = {/Users/shyue/Zotero/storage/Q4GYDDVQ/2014 - Banerjee, Periyasamy, Pati - Journal of Materials Chemistry A.pdf},
  journal = {Journal of Materials Chemistry A},
  number = {11}
}

@article{banerjeeRevealingNanoscaleSolidSolid2019,
  title = {Revealing {{Nanoscale Solid}}-{{Solid Interfacial Phenomena}} for {{Long}}-{{Life}} and {{High}}-{{Energy All}}-{{Solid}}-{{State Batteries}}},
  author = {Banerjee, Abhik and Tang, Hanmei and Wang, Xuefeng and Cheng, Ju-Hsiang and Nguyen, Han and Zhang, Minghao and Tan, Darren H. S. and Wynn, Thomas A. and Wu, Erik A. and Doux, Jean-Marie and Wu, Tianpin and Ma, Lu and Sterbinsky, George E. and D'Souza, Macwin Savio and Ong, Shyue Ping and Meng, Ying Shirley},
  year = {2019},
  month = nov,
  volume = {11},
  pages = {43138--43145},
  issn = {1944-8244, 1944-8252},
  doi = {10.1021/acsami.9b13955},
  abstract = {Enabling long cyclability of high-voltage oxide cathodes is a persistent challenge for all-solid-state batteries, largely because of their poor interfacial stabilities against sulfide solid electrolytes. While protective oxide coating layers such as LiNbO3 (LNO) have been proposed, its precise working mechanisms are still not fully understood. Existing literature attributes reductions in interfacial impedance growth to the coating's ability to prevent interfacial reactions. However, its true nature is more complex, with cathode interfacial reactions and electrolyte electrochemical decomposition occurring simultaneously, making it difficult to decouple each effect. Herein, we utilized various advanced characterization tools and first-principles calculations to probe the interfacial phenomenon between solid electrolyte Li6PS5Cl (LPSCl) and high-voltage cathode LiNi0.85Co0.1Al0.05O2 (NCA). We segregated the effects of spontaneous reaction between LPSCl and NCA at the interface and quantified the intrinsic electrochemical decomposition of LPSCl during cell cycling. Both experimental and computational results demonstrated improved thermodynamic stability between NCA and LPSCl after incorporation of the LNO coating. Additionally, we revealed the in situ passivation effect of LPSCl electrochemical decomposition. When combined, both these phenomena occurring at the first charge cycle result in a stabilized interface, enabling long cyclability of all-solid-state batteries.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/5A9NTJ5X/Banerjee et al. - 2019 - Revealing Nanoscale Solid–Solid Interfacial Phenom.pdf},
  journal = {ACS Applied Materials \& Interfaces},
  language = {en},
  number = {46}
}

@article{banerjeeVolumeSurfaceUNIQUAC2005,
  title = {Volume, Surface and {{UNIQUAC}} Interaction Parameters for Imidazolium Based Ionic Liquids via {{Polarizable Continuum Model}}},
  author = {Banerjee, T and Singh, MK and Sahoo, RK and Khanna, A},
  year = {2005},
  volume = {234},
  pages = {64--76},
  doi = {10.1016/j.},
  file = {/Users/shyue/Zotero/storage/NDTQWCA3/2005 - Banerjee et al. - Fluid Phase Equilibria.pdf},
  journal = {Fluid Phase Equilibria},
  keywords = {gaussian 98,imidazolium based ionic liquids,polarizable continuum model,solute cavity,volume and surface parameters}
}

@article{bapstUnveilingPredictivePower2020,
  title = {Unveiling the Predictive Power of Static Structure in Glassy Systems},
  author = {Bapst, V. and Keck, T. and {Grabska-Barwi{\'n}ska}, A. and Donner, C. and Cubuk, E. D. and Schoenholz, S. S. and Obika, A. and Nelson, A. W. R. and Back, T. and Hassabis, D. and Kohli, P.},
  year = {2020},
  month = apr,
  volume = {16},
  pages = {448--454},
  issn = {1745-2473, 1745-2481},
  doi = {10.1038/s41567-020-0842-8},
  file = {/Users/shyue/Zotero/storage/JIQ5JW4Z/Bapst et al. - 2020 - Unveiling the predictive power of static structure.pdf},
  journal = {Nature Physics},
  language = {en},
  number = {4}
}

@article{baracheContinuousWaveletTransform1997,
  title = {The {{Continuous Wavelet Transform}}, an {{Analysis Tool}} for {{NMR Spectroscopy}}},
  author = {Barache, D. and Antoine, J-P. and Dereppe, J-M.},
  year = {1997},
  month = sep,
  volume = {128},
  pages = {1--11},
  issn = {10907807},
  doi = {10.1006/jmre.1997.1214},
  file = {/Users/shyue/Zotero/storage/VLLBKPXQ/Barache et al. - 1997 - The Continuous Wavelet Transform, an Analysis Tool.pdf},
  journal = {Journal of Magnetic Resonance},
  language = {en},
  number = {1}
}

@article{baraRoomtemperatureIonicLiquids2010,
  title = {Room-Temperature Ionic Liquids and Composite Materials: Platform Technologies for {{CO}}(2) Capture.},
  author = {Bara, Jason E and Camper, Dean E and Gin, Douglas L and Noble, Richard D},
  year = {2010},
  month = jan,
  volume = {43},
  pages = {152--9},
  issn = {1520-4898},
  doi = {10.1021/ar9001747},
  abstract = {Clean energy production has become one of the most prominent global issues of the early 21st century, prompting social, economic, and scientific debates regarding energy usage, energy sources, and sustainable energy strategies. The reduction of greenhouse gas emissions, specifically carbon dioxide (CO(2)), figures prominently in the discussions on the future of global energy policy. Billions of tons of annual CO(2) emissions are the direct result of fossil fuel combustion to generate electricity. Producing clean energy from abundant sources such as coal will require a massive infrastructure and highly efficient capture technologies to curb CO(2) emissions. Current technologies for CO(2) removal from other gases, such as those used in natural gas sweetening, are also capable of capturing CO(2) from power plant emissions. Aqueous amine processes are found in the vast majority of natural gas sweetening operations in the United States. However, conventional aqueous amine processes are highly energy intensive; their implementation for postcombustion CO(2) capture from power plant emissions would drastically cut plant output and efficiency. Membranes, another technology used in natural gas sweetening, have been proposed as an alternative mechanism for CO(2) capture from flue gas. Although membranes offer a potentially less energy-intensive approach, their development and industrial implementation lags far behind that of amine processes. Thus, to minimize the impact of postcombustion CO(2) capture on the economics of energy production, advances are needed in both of these areas. In this Account, we review our recent research devoted to absorptive processes and membranes. Specifically, we have explored the use of room-temperature ionic liquids (RTILs) in absorptive and membrane technologies for CO(2) capture. RTILs present a highly versatile and tunable platform for the development of new processes and materials aimed at the capture of CO(2) from power plant flue gas and in natural gas sweetening. The desirable properties of RTIL solvents, such as negligible vapor pressures, thermal stability, and a large liquid range, make them interesting candidates as new materials in well-known CO(2) capture processes. Here, we focus on the use of RTILs (1) as absorbents, including in combination with amines, and (2) in the design of polymer membranes. RTIL amine solvents have many potential advantages over aqueous amines, and the versatile chemistry of imidazolium-based RTILs also allows for the generation of new types of CO(2)-selective polymer membranes. RTIL and RTIL-based composites can compete with, or improve upon, current technologies. Moreover, owing to our experience in this area, we are developing new imidazolium-based polymer architectures and thermotropic and lyotropic liquid crystals as highly tailorable materials based on and capable of interacting with RTILs.},
  file = {/Users/shyue/Zotero/storage/2UPQNS3C/2010 - Bara et al. - Accounts of chemical research.pdf},
  journal = {Accounts of chemical research},
  number = {1},
  pmid = {19795831}
}

@article{barbaraContemporaryIssuesElectron1996,
  title = {Contemporary Issues in Electron Transfer Research},
  author = {Barbara, P F and Meyer, TJ and Ratner, MA},
  year = {1996},
  volume = {100},
  pages = {13148--13168},
  issn = {0022-3654},
  abstract = {This is an overview of some of the important, challenging, and problematic issues in contemporary electron transfer research, After a qualitative discussion of electron transfer, its lime and distance scales, energy curves, and basic parabolic energy models are introduced to define the electron transfer process. Application of transition state theory leads To the standard Marcus formulation of electron transfer rare constants. Electron transfer in solution is coupled to solvent polarization effects, and relaxation processes can contribute to and even control electron transfer. The inverted region, in which electron transfer rate constants decrease with increasing exoergicity, is one of the most striking phenomena in electron transfer chemistry. It is predicted by both semiclassical and quantum mechanical models, with the latter appropriate if there are coupled high- or medium-frequency vibrations, The intramolecular reorganizational energy has different contributions from different vibrational modes, which, in favorable cases, can be measured on a mode-by-mode basis by resonance Raman spectroscopy. Alternatively, mode-averaging procedures are available for including multimode contributions based on absorption or emission spectra. Rate constants for intramolecular electron transfer depend on electronic coupling and orbital overlap and, therefore, on distance. Mixed-valence systems have provided an important experimental platform for investigating solvent and structural effects and the transition between localized and delocalized behavior. One of the important developments in electron transfer is the use of absorption and emission measurements to calculate electron transfer rate constants. Ultrafast electron transfer measurements have been used to uncover nonequilibrium relaxation effects, an area that presents special challenges to the understanding of the dynamics and relaxation of the coupled processes. Electron transfer in the sas phase offers substantial insights into the nature of the electron transfer process. Similarly, electron transport in conductive polymers and synthetic metals depends on the basic principles of electron transfer, with some special nuances of their own.},
  file = {/Users/shyue/Zotero/storage/ILV2XHYJ/1996 - Barbara, Meyer, Ratner - Journal of Physical Chemistry.pdf},
  journal = {Journal of Physical Chemistry},
  keywords = {CHARGE-TRANSFER REACTIONS,CREUTZ-TAUBE ION,DONOR-ACCEPTOR COMPLEX,ENERGY-GAP LAW,MARCUS INVERTED REGION,MIXED-VALENCE DIMERS,PICOSECOND LASER PHOTOLYSIS,RADICAL-ION-PAIRS,SOLVATION DYNAMICS,VIBRATIONAL-STATE RESOLUTION},
  number = {31}
}

@article{barberQuickhullAlgorithmConvex1996,
  title = {The Quickhull Algorithm for Convex Hulls},
  author = {Barber, C. Bradford and Dobkin, David P. and Huhdanpaa, Hannu},
  year = {1996},
  volume = {22},
  pages = {469},
  issn = {0098-3500},
  abstract = {The convex hull of a set of points is the smallest convex set that contains the points. This article presents a practial convex hull algorithm that combines the two-dimensional Quickhull algorithm with the general-dimension Beneath-Beyond Algorithm. It is similar to the randomized, incremental algorithms for convex hull and delaunay triangulation. We provide empirical evidence that the algorithm runs faster when the input contains nonextreme points and that it used less memory. computational geometry algorithms have traditionally assumed that input sets are well behaved. When an algorithm is implemented with floating-point arithmetic, this assumption can lead to serous errors. We briefly describe a solution to this problem when computing the convex hull in two, three, or four dimensions. The output is a set of ``thick'' facets that contain all possible exact convex hulls of the input. A variation is effective in five or more dimensions.},
  file = {/Users/shyue/Zotero/storage/Y9CGP7VC/1996 - Barber, Dobkin, Huhdanpaa - ACM Transactions on Mathematical Software (TOMS).pdf},
  journal = {ACM Transactions on Mathematical Software (TOMS)},
  keywords = {convex hull,Delaunay triangulation,halfspace intersection,Voronoi diagram},
  number = {4}
}

@techreport{bardsleynorman;hansenmonica;pattisonlisa;pattisonmorgan;stoberkelsey;taylorvictor;tsaojeffrey;yamadaSolidStateLightingPlan2016,
  title = {Solid-{{State Lighting R}}\&{{D Plan}}},
  author = {Bardsley, Norman ; Hansen, Monica; Pattison, Lisa ; Pattison, Morgan ;Stober, Kelsey ;Taylor, Victor; Tsao,Jeffrey ;Yamada, Mary},
  year = {2016},
  pages = {191},
  number = {June}
}

@article{barghamadiLithiumSulfurBatteries2014,
  title = {Lithium\textendash Sulfur Batteries\textemdash the Solution Is in the Electrolyte, but Is the Electrolyte a Solution?},
  author = {Barghamadi, Marzieh and Best, Adam S. and Bhatt, Anand I. and Hollenkamp, Anthony F. and Musameh, Mustafa and Rees, Robert J. and R{\"u}ther, Thomas},
  year = {2014},
  volume = {7},
  pages = {3902--3920},
  issn = {1754-5692},
  doi = {10.1039/C4EE02192D},
  file = {/Users/shyue/Zotero/storage/DVCWXRNU/2014 - Barghamadi et al. - Energy Environ. Sci.pdf},
  journal = {Energy Environ. Sci.},
  number = {12}
}

@article{barisciInvestigationIonicLiquids2004,
  title = {Investigation of Ionic Liquids as Electrolytes for Carbon Nanotube Electrodes},
  author = {Barisci, J and Wallace, G.G. and MacFarlane, D.R. and Baughman, R.H.},
  year = {2004},
  volume = {6},
  pages = {22--27},
  issn = {13882481},
  doi = {10.1016/j.elecom.2003.09.015},
  file = {/Users/shyue/Zotero/storage/J2KI8KT4/2004 - Barisci et al. - Electrochemistry Communications.pdf},
  journal = {Electrochemistry Communications},
  keywords = {carbon nanotubes,cyclic voltammetry,electrodes,electrolyte,ionic liquids},
  number = {1}
}

@article{barkerComparativeInvestigationLi2004,
  title = {A {{Comparative Investigation}} of the {{Li Insertion Properties}} of the {{Novel Fluorophosphate Phases}}, {{NaVPO}}[Sub 4]{{F}} and {{LiVPO}}[Sub 4]{{F}}},
  author = {Barker, J. and Saidi, M. Y. and Swoyer, J. L.},
  year = {2004},
  volume = {151},
  pages = {A1670},
  issn = {00134651},
  doi = {10.1149/1.1785796},
  abstract = {The electroactive vanadium fluorophosphate compounds, NaVPO4F and LiVPO4F, have been successfully synthesized using a range of preparative strategies, including solid state {$\sim$}ceramic!, hydrothermal, and ion exchange methods. In all preparative approaches a carbothermally synthesized vanadium{$\sim$}III! phosphate, VPO4 , was used as a suitable intermediate phase. The NaVPO4F is found to crystallize with a tetragonal symmetry {$\sim$}space group I4/mmm) and is structurally related to the previously reported sodium aluminum fluorophosphate phase, Na3Al2(PO4)3F2 . Low rate testing of the solid state and hydrothermally prepared NaVPO4F samples reveals a reversible specific capacity in the range 97-110 mAh/g, and this performance is coupled to exceptional insertion stability at both 23 and 60\textdegree C. The voltage profile response during extraction/insertion for the NaVPO4F system is consistent with the alkali ions occupying two energetically nonequivalent crystallographic sites within the fluorophosphate framework. The LiVPO4F phase crystallizes with a triclinic structure {$\sim$}space group P1\textasciimacron ), and is found to be isostructural with the known mineral, Tavorite, LiFePO4  OH. High-resolution electrochemical measurements reveal a structured voltage response for the lithium extraction process consistent with the lithium ions occupying two crystallographic positions. For the solid-state synthesized LiVPO4F sample, the discharge process suggests a two-phase insertion mechanism coupled to phase nucleation behavior. Elevated temperature testing indicates that the lithium extraction process may yield the novel delithiated phase, VPO4F. The reversible specific capacities for the solid-state and ion-exchanged LiVPO4F materials are found to approach 120 mAh/g and when coupled to an average discharge voltage in the range 4.10-4.20 V vs. Li, we believe this insertion system may offer some favorable characteristics for commercial application.},
  file = {/Users/shyue/Zotero/storage/IL74D7CZ/2004 - Barker, Saidi, Swoyer - Journal of The Electrochemical Society(2).pdf},
  journal = {Journal of The Electrochemical Society},
  number = {10}
}

@article{barkerLithiumIronII2003,
  title = {Lithium {{Iron}}({{II}}) {{Phospho}}-Olivines {{Prepared}} by a {{Novel Carbothermal Reduction Method}}},
  author = {Barker, J. and Saidi, M. Y. and Swoyer, J. L.},
  year = {2003},
  volume = {6},
  pages = {A53},
  issn = {10990062},
  doi = {10.1149/1.1544211},
  file = {/Users/shyue/Zotero/storage/5CCDKDUL/2003 - Barker, Saidi, Swoyer - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {3}
}

@article{barnesInitioCharacterizationElectrochemical2015,
  title = {Ab {{Initio Characterization}} of the {{Electrochemical Stability}} and {{Solvation Properties}} of {{Condensed}}-{{Phase Ethylene Carbonate}} and {{Dimethyl Carbonate Mixtures}}},
  author = {Barnes, Taylor A. and Kaminski, Jakub W. and Borodin, Oleg and Miller, Thomas F.},
  year = {2015},
  pages = {150127142914007},
  issn = {1932-7447},
  doi = {10.1021/jp510882g},
  file = {/Users/shyue/Zotero/storage/YTCQC39T/2015 - Barnes et al. - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C}
}

@article{baroneGeometryOptimizationMolecular1998,
  title = {Geometry Optimization of Molecular Structures in Solution by the Polarizable Continuum Model},
  author = {Barone, Vincenzo and Cossi, Maurizio and Tomasi, Jacopo},
  year = {1998},
  month = mar,
  volume = {19},
  pages = {404--417},
  issn = {0192-8651},
  doi = {10.1002/(SICI)1096-987X(199803)19:4<404::AID-JCC3>3.0.CO;2-W},
  file = {/Users/shyue/Zotero/storage/T45Y4FHR/1998 - Barone, Cossi, Tomasi - Journal of Computational Chemistry.pdf},
  journal = {Journal of Computational Chemistry},
  keywords = {PCM},
  number = {4}
}

@article{baroneNewDefinitionCavities1997,
  title = {A New Definition of Cavities for the Computation of Solvation Free Energies by the Polarizable Continuum Model},
  author = {Barone, Vincenzo and Cossi, Maurizio and Tomasi, Jacopo},
  year = {1997},
  volume = {107},
  pages = {3210},
  issn = {00219606},
  doi = {10.1063/1.474671},
  file = {/Users/shyue/Zotero/storage/GCN3U5U5/1997 - Barone, Cossi, Tomasi - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  language = {en},
  number = {8}
}

@article{baroneQuantumCalculationMolecular1998,
  title = {Quantum {{Calculation}} of {{Molecular Energies}} and {{Energy Gradients}} in {{Solution}} by a {{Conductor Solvent Model}}},
  author = {Barone, Vincenzo and Cossi, Maurizio},
  year = {1998},
  month = mar,
  volume = {102},
  pages = {1995--2001},
  issn = {1089-5639},
  doi = {10.1021/jp9716997},
  abstract = {A new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented. It allows HartreeFock (HF), density functional (DF) and post-HF energy, and HF and DF gradient calculations: the cavities are modeled on the molecular shape, using recently optimized parameters, and both electrostatic and nonelectrostatic contributions to energies and gradients are considered. The calculated solvation energies for 19 neutral molecules in water are found in very good agreement with experimental data; the solvent-induced geometry relaxation is studied for some closed and open shell molecules, at HF and DF levels. The computational times are very satisfying: the self-consistent energy evaluation needs a time 1530\% longer than the corresponding procedure in vacuo, whereas the calculation of energy gradients is only 25\% longer than in vacuo for medium size molecules.},
  file = {/Users/shyue/Zotero/storage/57MX2VIA/1998 - Barone, Cossi - Journal of Physical Chemistry A.pdf},
  journal = {Journal of Physical Chemistry A},
  keywords = {PCM},
  number = {11}
}

@article{baroniInitioCalculationMacroscopic1986,
  title = {Ab Initio Calculation of the Macroscopic Dielectric Constant in Silicon},
  author = {Baroni, Stefano and Resta, Raffaele},
  year = {1986},
  volume = {33},
  pages = {7017--7021},
  issn = {01631829},
  doi = {10.1103/PhysRevB.33.7017},
  abstract = {We perform a first-principles calculation of the static dielectric constant of Si in the framework of density-functional theory. The only essential approximation used in this work is the local-density approximation (LDA): norm-conserving pseudopotentials and large plane-wave basis sets are used, numerical roundoff and convergence errors are kept below 1\%. The present calculation gives for the first time the ``exact'' value of the macroscopic dielectric constant at the LDA level. The theoretical value of {$\epsilon\infty$} is 12\% higher than experiment.},
  file = {/Users/shyue/Zotero/storage/X6BUXWP6/1986 - Baroni, Resta - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {10},
  pmid = {9938028}
}

@article{baroniPhononsRelatedCrystal2001,
  title = {Phonons and Related Crystal Properties from Density-Functional Perturbation Theory},
  author = {Baroni, Stefano and {de Gironcoli}, Stefano and Dal Corso, Andrea},
  year = {2001},
  month = jul,
  volume = {73},
  pages = {515--562},
  issn = {0034-6861},
  doi = {10.1103/RevModPhys.73.515},
  abstract = {This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudopotential method. Several specialized topics are treated, including the implementation for metals, the calculation of the response to macroscopic electric fields and their relevance to long-wavelength vibrations in polar materials, the response to strain deformations, and higher-order responses. The success of this methodology is demonstrated with a number of applications existing in the literature.},
  file = {/Users/shyue/Zotero/storage/FR795KHD/2001 - Baroni, de Gironcoli, Dal Corso - Reviews of Modern Physics.pdf},
  journal = {Reviews of Modern Physics},
  number = {2}
}

@article{barpandaHighVoltagePyrophosphateCathodes2012,
  title = {High-{{Voltage Pyrophosphate Cathodes}}},
  author = {Barpanda, Prabeer and Nishimura, Shin-ichi and Yamada, Atsuo},
  year = {2012},
  month = jul,
  volume = {2},
  pages = {841--859},
  issn = {16146832},
  doi = {10.1002/aenm.201100772},
  abstract = {The quest to explore and to discover novel cathode materials is key to sustaining the progress of Li-ion rechargeable batteries. It has encouraged materials' chemists to design and develop a variety of polyanionic compounds. This paper reports and summarizes recent progress in the development of alkali metal pyrophosphate based cathode materials for battery applications. It points out that the pyrophosphate-based polyanionic-framework materials offer a rich crystal chemistry, ease of synthesis and robust structure offering good alkali-ion mobility. Thus, they can form a promising class of cathode materials both for lithium- and sodium-ion secondary batteries. In the Perspectives section, it is speculated that keen study of the myriad of pyrophosphate phases, selective screening and design of key pyrophosphate compounds with open frameworks and optimizing those compounds with nanosizing and carbon coating can lead to breakthroughs in the realization of commercially viable high-voltage Li-ion and Na-ion pyrophosphate cathodes.},
  file = {/Users/shyue/Zotero/storage/LCW7DP2Z/2012 - Barpanda, Nishimura, Yamada - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials},
  number = {7}
}

@article{barpandaLiZnSO4FMadeIonic2011,
  title = {{{LiZnSO4F}} Made in an Ionic Liquid: A Ceramic Electrolyte Composite for Solid-State Lithium Batteries.},
  author = {Barpanda, Prabeer and Chotard, Jean-No{\"e}l and Delacourt, Charles and Reynaud, Marine and Filinchuk, Yaroslav and Armand, Michel and Deschamps, Michael and Tarascon, Jean-marie},
  year = {2011},
  month = mar,
  volume = {50},
  pages = {2526--31},
  issn = {1521-3773},
  doi = {10.1002/anie.201006331},
  file = {/Users/shyue/Zotero/storage/695U37IY/2011 - Barpanda et al. - Angewandte Chemie (International ed. in English).pdf},
  journal = {Angewandte Chemie (International ed. in English)},
  number = {11},
  pmid = {21370330}
}

@article{bartelPhysicalDescriptorGibbs2018,
  title = {Physical Descriptor for the {{Gibbs}} Energy of Inorganic Crystalline Solids and Temperature-Dependent Materials Chemistry},
  author = {Bartel, Christopher J. and Millican, Samantha L. and Deml, Ann M. and Rumptz, John R. and Tumas, William and Weimer, Alan W. and Lany, Stephan and Stevanovi{\'c}, Vladan and Musgrave, Charles B. and Holder, Aaron M.},
  year = {2018},
  month = dec,
  volume = {9},
  pages = {4168},
  issn = {2041-1723},
  doi = {10.1038/s41467-018-06682-4},
  file = {/Users/shyue/Zotero/storage/JLGQ9BG2/Bartel et al. - 2018 - Physical descriptor for the Gibbs energy of inorga.pdf},
  journal = {Nature Communications},
  language = {en},
  number = {1}
}

@article{bartokGaussianApproximationPotentials2010,
  title = {Gaussian Approximation Potentials: {{The}} Accuracy of Quantum Mechanics, without the Electrons},
  author = {Bart{\'o}k, Albert P and Payne, Mike C and Kondor, Risi and Cs{\'a}nyi, G{\'a}bor},
  year = {2010},
  volume = {104},
  pages = {136403},
  issn = {00319007},
  doi = {10.1103/PhysRevLett.104.136403},
  abstract = {We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, as derived from quantum mechanical calculations. The models do not have a fixed functional form and hence are capable of modeling complex potential energy landscapes. They are systematically improvable with more data. We apply the method to bulk crystals, and test it by calculating properties at high temperatures. Using the interatomic potential to generate the long molecular dynamics trajectories required for such calculations saves orders of magnitude in computational cost.},
  file = {/Users/shyue/Zotero/storage/AS4YSP26/2010 - Bartk et al. - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  pmid = {20481899}
}

@article{bartokMachineLearningUnifies2017,
  title = {Machine Learning Unifies the Modeling of Materials and Molecules},
  author = {Bart{\'o}k, Albert P. and De, Sandip and Poelking, Carl and Bernstein, Noam and Kermode, James R. and Cs{\'a}nyi, G{\'a}bor and Ceriotti, Michele},
  year = {2017},
  month = dec,
  volume = {3},
  pages = {e1701816},
  issn = {2375-2548},
  doi = {10.1126/sciadv.1701816},
  abstract = {Determining the stability of molecules and condensed phases is the cornerstone of atomistic modelling, underpinning our understanding of chemical and materials properties and transformations. Here we show that a machine learning model, based on a local description of chemical environments and Bayesian statistical learning, provides a unified framework to predict atomic-scale properties. It captures the quantum mechanical effects governing the complex surface reconstructions of silicon, predicts the stability of different classes of molecules with chemical accuracy, and distinguishes active and inactive protein ligands with more than 99\% reliability. The universality and the systematic nature of our framework provides new insight into the potential energy surface of materials and molecules.},
  journal = {Science Advances},
  number = {12},
  pmid = {29242828}
}

@article{bartokRepresentingChemicalEnvironments2013,
  title = {On Representing Chemical Environments},
  author = {Bart{\'o}k, Albert P and Kondor, Risi and Cs{\'a}nyi, G{\'a}bor},
  year = {2013},
  month = may,
  volume = {87},
  pages = {184115},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.87.184115},
  journal = {Physical Review B},
  number = {18}
}

@article{baskesApplicationEmbeddedatomMethod1987,
  title = {Application of the Embedded-Atom Method to Covalent Materials: A Semiempirical Potential for Silicon},
  author = {Baskes, M I},
  year = {1987},
  volume = {59},
  pages = {2666},
  journal = {Physical Review Letters},
  number = {23}
}

@article{baskesSemiempiricalModifiedEmbeddedatom1989,
  title = {Semiempirical Modified Embedded-Atom Potentials for Silicon and Germanium},
  author = {Baskes, M I and Nelson, J S and Wright, A F},
  year = {1989},
  volume = {40},
  pages = {6085},
  journal = {Physical Review B},
  number = {9}
}

@article{basovPolaritonsVanWaals2016,
  title = {Polaritons in van Der {{Waals}} Materials},
  author = {Basov, D. N. and Fogler, M. M. and {Garcia de Abajo}, F. J.},
  year = {2016},
  month = oct,
  volume = {354},
  pages = {aag1992--aag1992},
  issn = {0036-8075},
  doi = {10.1126/science.aag1992},
  file = {/Users/shyue/Zotero/storage/64GUBKKD/2016 - Basov, Fogler, Garcia de Abajo - Science.pdf},
  journal = {Science},
  number = {6309}
}

@article{batchelorHighEntropyAlloysDiscovery2019,
  title = {High-{{Entropy Alloys}} as a {{Discovery Platform}} for {{Electrocatalysis}}},
  author = {Batchelor, Thomas A.A. and Pedersen, Jack K. and Winther, Simon H. and Castelli, Ivano E. and Jacobsen, Karsten W. and Rossmeisl, Jan},
  year = {2019},
  month = mar,
  volume = {3},
  pages = {834--845},
  issn = {25424351},
  doi = {10.1016/j.joule.2018.12.015},
  abstract = {High-entropy alloys (HEAs) provide a near-continuous distribution of adsorption energies. With a minority of sites having optimal properties that dominate the catalysis, the overall catalytic activity can increase. In this article, we focus on the oxygen reduction reaction (ORR). We present density functional theory (DFT) calculated *OH and *O adsorption energies on a random subset of available binding sites on the surface of the HEA IrPdPtRhRu. Employing a simple machine learning algorithm, we predict remaining adsorption energies, finding good agreement between calculated and predicted values. With a full catalog of available adsorption energies, an appropriate expression for predicting catalytic activity was used to optimize the HEA composition. The HEA then becomes a design platform for the unbiased discovery of new alloys by promoting sites with exceptional catalytic activity. Setting different optimization constraints led to a new HEA composition and binary alloy IrPt, showing significant enhancements over pure Pt(111).},
  file = {/Users/shyue/Zotero/storage/RTT7PXD9/Batchelor et al. - 2019 - High-Entropy Alloys as a Discovery Platform for El.pdf},
  journal = {Joule},
  language = {en},
  number = {3}
}

@article{batesCOCaptureTaskspecific2002,
  title = {{{CO}}(2) Capture by a Task-Specific Ionic Liquid.},
  author = {Bates, Eleanor D and Mayton, Rebecca D and Ntai, Ioanna and Davis, James H},
  year = {2002},
  month = feb,
  volume = {124},
  pages = {926--7},
  issn = {0002-7863},
  abstract = {Reaction of 1-butyl imidazole with 3-bromopropylamine hydrobromide, followed by workup and anion exchange, yields a new room temperature ionic liquid incorporating a cation with an appended amine group. The new ionic liquid reacts reversibly with CO2, reversibly sequestering the gas as a carbamate salt. The new ionic liquid, which can be repeatedly recycled in this role, is comparable in efficiency for CO2 capture to commercial amine sequestering reagents, and yet is nonvolatile and does not require water to function.},
  file = {/Users/shyue/Zotero/storage/CVST2MTV/2002 - Bates et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {6},
  pmid = {11829599}
}

@article{batesElectricalPropertiesAmorphous1992,
  title = {Electrical Properties of Amorphous Lithium Electrolyte Thin Films},
  author = {Bates, JB and Dudney, NJ and Gruzalski, GR and Zuhr, RA},
  year = {1992},
  month = aug,
  volume = {53-56},
  pages = {647--654},
  issn = {1573-5079},
  doi = {10.1007/s11120-011-9674-9},
  abstract = {This short review describes how solid-state NMR has provided a mechanistic and electronic picture of pigment-protein and pigment-pigment interactions in photosynthetic antenna complexes. NMR results on purple bacterial antenna complexes show how the packing of the protein and the pigments inside the light-harvesting oligomers induces mutual conformational stress. The protein scaffold produces deformation and electrostatic polarization of the BChl macrocycles and leads to a partial electronic charge transfer between the BChls and their coordinating histidines, which can tune the light-harvesting function. In chlorosome antennae assemblies, the NMR template structure reveals how the chromophores can direct their self-assembly into higher macrostructures which, in turn, tune the light-harvesting properties of the individual molecules by controlling their disorder, structural deformation, and electronic polarization without the need for a protein scaffold. These results pave the way for addressing the next challenge, which is to resolve the functional conformational dynamics of the lhc antennae of oxygenic species that allows them to switch between light-emitting and light-energy dissipating states.},
  file = {/Users/shyue/Zotero/storage/8Q2RYZH7/1992 - Bates et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  pmid = {21842288}
}

@article{battagliaRelationalInductiveBiases2018,
  title = {Relational Inductive Biases, Deep Learning, and Graph Networks},
  author = {Battaglia, Peter W. and Hamrick, Jessica B. and Bapst, Victor and {Sanchez-Gonzalez}, Alvaro and Zambaldi, Vinicius and Malinowski, Mateusz and Tacchetti, Andrea and Raposo, David and Santoro, Adam and Faulkner, Ryan and Gulcehre, Caglar and Song, Francis and Ballard, Andrew and Gilmer, Justin and Dahl, George and Vaswani, Ashish and Allen, Kelsey and Nash, Charles and Langston, Victoria and Dyer, Chris and Heess, Nicolas and Wierstra, Daan and Kohli, Pushmeet and Botvinick, Matt and Vinyals, Oriol and Li, Yujia and Pascanu, Razvan},
  year = {2018},
  month = jun,
  abstract = {Artificial intelligence (AI) has undergone a renaissance recently, making major progress in key domains such as vision, language, control, and decision-making. This has been due, in part, to cheap data and cheap compute resources, which have fit the natural strengths of deep learning. However, many defining characteristics of human intelligence, which developed under much different pressures, remain out of reach for current approaches. In particular, generalizing beyond one's experiences--a hallmark of human intelligence from infancy--remains a formidable challenge for modern AI. The following is part position paper, part review, and part unification. We argue that combinatorial generalization must be a top priority for AI to achieve human-like abilities, and that structured representations and computations are key to realizing this objective. Just as biology uses nature and nurture cooperatively, we reject the false choice between "hand-engineering" and "end-to-end" learning, and instead advocate for an approach which benefits from their complementary strengths. We explore how using relational inductive biases within deep learning architectures can facilitate learning about entities, relations, and rules for composing them. We present a new building block for the AI toolkit with a strong relational inductive bias--the graph network--which generalizes and extends various approaches for neural networks that operate on graphs, and provides a straightforward interface for manipulating structured knowledge and producing structured behaviors. We discuss how graph networks can support relational reasoning and combinatorial generalization, laying the foundation for more sophisticated, interpretable, and flexible patterns of reasoning. As a companion to this paper, we have released an open-source software library for building graph networks, with demonstrations of how to use them in practice.},
  archivePrefix = {arXiv},
  eprint = {1806.01261},
  eprinttype = {arxiv},
  file = {/Users/shyue/Zotero/storage/4ATITCWS/Battaglia et al. - 2018 - Relational inductive biases, deep learning, and gr.pdf;/Users/shyue/Zotero/storage/8II7TFY8/1806.html},
  journal = {arXiv:1806.01261 [cs, stat]},
  keywords = {Computer Science - Artificial Intelligence,Computer Science - Machine Learning,Statistics - Machine Learning},
  primaryClass = {cs, stat}
}

@article{batzillFundamentalAspectsSurface2011,
  title = {Fundamental Aspects of Surface Engineering of Transition Metal Oxide Photocatalysts},
  author = {Batzill, Matthias},
  year = {2011},
  volume = {4},
  pages = {3275},
  issn = {1754-5692},
  doi = {10.1039/c1ee01577j},
  abstract = {Many metal oxide photocatalysts exhibit strong variations in their photocatalytic activities as a function of their crystallographic surface orientation. In this Perspective possible fundamental reasons for the surface dependent photocatalytic properties are discussed. The majority of the data imply that the differing surface activities for photo-oxidation and -reduction reactions are mainly a consequence of electron and hole diffusion towards different surfaces. This is either due to directional charge carrier diffusion as a result of bulk anisotropies or it is a consequence of differing band bending (or flat band potentials) at the interface of the photocatalyst with its environment. Although the fundamental reason for the surface electronic structure must lie in the surface structure, no correlation between surface chemical properties and photochemical properties has yet been unambiguously determined. The importance of surface charge separation and charge trapping at the surface leads to new concepts for engineering surface properties with potentially increased photocatalytic activity. Consequently, enhancement can be achieved by synthesizing photocatalyst powders that expose surfaces with `naturally' higher photoactivity; or in a proposed approach by modifying surfaces selectively with special surface phases or monolayer heterostructures that enhance charge separation at the surface. In addition, special surface phases with a narrowed band gap may enable visible light activity of otherwise only UV active bulk materials.},
  journal = {Energy \& Environmental Science},
  number = {9}
}

@article{baumgartnerNucleationGrowthMagnetite2013,
  title = {Nucleation and Growth of Magnetite from Solution.},
  author = {Baumgartner, Jens and Dey, Archan and Bomans, Paul H H and Le Coadou, C{\'e}cile and Fratzl, Peter and Sommerdijk, Nico a J M and Faivre, Damien},
  year = {2013},
  month = feb,
  volume = {12},
  pages = {310--314},
  issn = {1476-1122},
  doi = {10.1038/nmat3558},
  abstract = {The formation of crystalline materials from solution is usually described by the nucleation and growth theory, where atoms or molecules are assumed to assemble directly from solution. For numerous systems, the formation of the thermodynamically stable crystalline phase is additionally preceded by metastable intermediates . More complex pathways have recently been proposed, such as aggregational processes of nanoparticle precursors or pre-nucleation clusters, which seem to contradict the classical theory. Here we show by cryogenic transmission electron microscopy that the nucleation and growth of magnetite-a magnetic iron oxide with numerous bio- and nanotechnological applications-proceed through rapid agglomeration of nanometric primary particles and that in contrast to the nucleation of other minerals, no intermediate amorphous bulk precursor phase is involved. We also demonstrate that these observations can be described within the framework of classical nucleation theory.},
  file = {/Users/shyue/Zotero/storage/9NT65XUQ/2013 - Baumgartner et al. - Nature materials.pdf},
  journal = {Nature materials},
  number = {4},
  pmid = {23377292}
}

@article{baurPerilsCcComparing1992,
  title = {The Perils of {{Cc}}: Comparing the Frequencies of Falsely Assigned Space Groups with Their General Population},
  author = {Baur, W. H. and Kassner, D.},
  year = {1992},
  month = aug,
  volume = {48},
  pages = {356--369},
  issn = {01087681},
  doi = {10.1107/S0108768191014726},
  abstract = {A compilation of 221 space-group corrections from a false low symmetry (FS) to a higher true symmetry 0108-7681/92/040356-14506.00 (TS) shows that higher symmetry is often overlooked in only a few space-group types. An incorrect lattice (false crystal class) is found most often for rhombohedral space-group types, and there especially for R3m (TS) and R3c (TS), and for space group Fdd2 (TS). An inversion center is most often missed in space groups C2/c (TS) and Pnma (TS). The group which has the highest probability of being falsely assigned in a crystal structure determination is space group Cc (FS), both in absolute numbers and relative to its frequency among determined crystal structures. Possibly over 10\% of all crystal structures reported in Cc (FS) should actually be described in a higher true symmetry (C2/c, Fdd2 or R3c). For comparative purposes statistics of the frequency of space groups among inorganic crystal structures are given and compared with the corresponding distribution among organic compounds. Each space group appears to be occupied by at least one example. Inorganic substances are heavily concentrated in space groups of the most symmetric crystal classes of trigonal, tetragonal, hexagonal and cubic symmetry. Inorganic crystal structures are, compared to the organic structures, much more evenly distributed over the crystal systems. Surprisingly inversion centers are not much more common among inorganic substances when compared with organic compounds},
  file = {/Users/shyue/Zotero/storage/YPMFBXB6/1992 - Baur, Kassner - Acta Crystallographica Section B Structural Science.pdf},
  journal = {Acta Crystallographica Section B Structural Science},
  number = {4}
}

@article{baurReversibleDelithiationDisordered2018,
  title = {Reversible {{Delithiation}} of {{Disordered Rock Salt LiVO2}}},
  author = {Baur, Christian and Chable, Johann and Klein, Franziska and Chakravadhanula, Venkata Sai Kiran and Fichtner, Maximilian},
  year = {2018},
  volume = {5},
  pages = {1484--1490},
  issn = {2196-0216},
  doi = {10.1002/celc.201800189},
  abstract = {A rigid crystal lattice, in which cations occupy specific positions, is generally regarded as a critical requirement to enable Li+ diffusion in the bulk of conventional cathode materials, whereas disorder is generally considered as detrimental. Herein, we demonstrate that facile and reversible insertion and extraction of Li+ is possible with LiVO2, a new cation-disordered rock salt compound (space group: Fm m), which is, to the best of our knowledge, described for the first time. This new polymorph of LiVO2 is synthesized by mechanical alloying. Rietveld refinements of the X-ray diffractions patterns and SAED (selected-area electron diffraction) patterns attested the formation of the disordered LiVO2 rock salt phase. Galvanostatic cycling experiments were employed to characterize the electrochemical performance of the material, demonstrating that reversible cycling over 100 cycles with a discharge capacity around 100 mAh g-1 is possible.},
  copyright = {\textcopyright{} 2018 Wiley-VCH Verlag GmbH \& Co. KGaA, Weinheim},
  file = {/Users/shyue/Zotero/storage/66PZ5HMI/celc.html},
  journal = {ChemElectroChem},
  keywords = {ball milling,cathode material,disordered rock salt,lithium vanadium oxide,lithium-ion batteries},
  language = {en},
  number = {11}
}

@article{bauschlicherModificationGaussian2Approach1995,
  title = {A Modification of the {{Gaussian}}-2 Approach Using Density Functional Theory},
  author = {Bauschlicher, Charles W and Partridge, Harry},
  year = {1995},
  volume = {103},
  pages = {1788--1791},
  file = {/Users/shyue/Zotero/storage/2269R3S4/1995 - Bauschlicher, Partridge - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  number = {August}
}

@article{bazhenovAdsorptionActivationWater2017,
  title = {Adsorption and {{Activation}} of {{Water}} on {{Cuboctahedral Rhodium}} and {{Platinum Nanoparticles}}},
  author = {Bazhenov, Andrey S. and Lefferts, Leon and Honkala, Karoliina},
  year = {2017},
  month = mar,
  volume = {121},
  pages = {4324--4331},
  issn = {1932-7447},
  doi = {10.1021/acs.jpcc.6b11953},
  abstract = {Rh and Pt are widely used as the components in heterogeneous catalysts for multiple industrial applications. Because the metals are typically in the form of nanoparticles in real catalysts, it is important to carefully select models for the computational prediction of the catalytic properties. Here we report a first-principles study on the water activation, an important step in numerous catalytic reactions, using the finite-size Rh and Pt nanoparticle models and compare them to the extended surface models. We show that regardless of the model, adsorption and activation of water is practically iden- tical for both metals, whereas the dissociation is energetically more favorable on Rh. The experimentally observed difference thus must be attributed to stronger interaction of dissociated water with the metal surfaces or to the presence of the oxide support. Through a selection of descriptors, we demonstrate that the extended surface models cannot fully represent the atomic and electronic structures of the small nanoparticles of \textbackslash textless2 nm in size.},
  file = {/Users/shyue/Zotero/storage/EFIVB5CU/2017 - Bazhenov, Lefferts, Honkala - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C},
  number = {8}
}

@article{bazitoSynthesisCharacterizationTwo2007,
  title = {Synthesis and Characterization of Two Ionic Liquids with Emphasis on Their Chemical Stability towards Metallic Lithium},
  author = {Bazito, F F C and Kawano, Y and Torresi, R M},
  year = {2007},
  volume = {52},
  pages = {6427--6437},
  file = {/Users/shyue/Zotero/storage/KVVV29SU/2007 - Bazito, Kawano, Torresi - Electrochim. Acta.pdf},
  journal = {Electrochim. Acta}
}

@article{beattieHighCapacityLithiumAir2009,
  title = {High-{{Capacity Lithium}}\textendash{{Air Cathodes}}},
  author = {Beattie, S. D. and Manolescu, D. M. and Blair, S. L.},
  year = {2009},
  volume = {156},
  pages = {A44},
  issn = {00134651},
  doi = {10.1149/1.3005989},
  file = {/Users/shyue/Zotero/storage/Y2Y2XD7N/2009 - Beattie, Manolescu, Blair - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {1}
}

@article{bechtelOctahedralTiltingInstabilities2018,
  title = {Octahedral Tilting Instabilities in Inorganic Halide Perovskites},
  author = {Bechtel, Jonathon S. and {Van der Ven}, Anton},
  year = {2018},
  volume = {2},
  pages = {025401},
  issn = {2475-9953},
  doi = {10.1103/PhysRevMaterials.2.025401},
  abstract = {Dynamic instabilities, stabilized by anharmonic interactions in cubic and tetragonal halide perovskites at high temperature, play a role in the electronic structure and optoelectronic properties of halide perovskites. In particular, inorganic and hybrid perovskite materials undergo structural phase transitions associated with octahedral tilts of the metal-halide octahedra. We investigate the structural instabilities present in inorganic CsMX 3 perovskites with Pb or Sn on the metal site and Br or I on the X site. Defining primary order parameters in terms of symmetry-adapted collective displacement modes and secondary order parameters in terms of symmetrized Hencky strain components, we unravel the coupling between octahedral tilt modes and macroscopic strains as well as the role of A-site displacements in perovskite phase stability. Symmetry-allowed secondary strain order parameters are enumerated for the 14 unique perovskite tilt systems. Using first-principles calculations to explore the Born-Oppenheimer energy surface in terms of symmetrized order parameters, we find coupling between octahedral tilting and A-site displacements is necessary to stabilize P nma ground states. Additionally, we show that the relative stability of an inorganic halide perovskite tilt system correlates with the volume decrease from the high-symmetry cubic phase to the low-symmetry distorted phase.},
  file = {/Users/shyue/Zotero/storage/XN9J96GM/2018 - Bechtel, Van der Ven - Physical Review Materials.pdf},
  journal = {Physical Review Materials},
  keywords = {doi:10.1103/PhysRevMaterials.2.025401 url:https://},
  number = {2}
}

@article{beckeDensityFunctionalThermochemistry1993,
  title = {Density {{Functional Thermochemistry III The Role}} of {{Exact Exchange}}},
  author = {Becke, A},
  year = {1993},
  month = apr,
  volume = {98},
  pages = {5648--5652},
  issn = {0021-9606},
  abstract = {Despite the remarkable thermochemical accuracy of Kohn-Sham density-functional theories with gradient corrections for exchange-correlation \{[\}see, for example, A. D. Becke, J. Chem. Phys. 96, 2155 (1992)], we believe that further improvements are unlikely unless exact-exchange information is considered. Arguments to support this view are presented, and a semiempirical exchange-correlation functional containing local-spin-density, gradient, and exact-exchange terms is tested on 56 atomization energies, 42 ionization potentials, 8 proton affinities, and 10 total atomic energies of first- and second-row systems. This functional performs significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.},
  file = {/Users/shyue/Zotero/storage/G4AKKN5D/1993 - Becke - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics}
}

@article{beckeDensityfunctionalThermochemistryEffect1992,
  title = {Density-Functional {{Thermochemistry}} .1. {{The Effect}} of the {{Exchange}}-Only {{Gradient Correction}}},
  author = {Becke, Axel D.},
  year = {1992},
  volume = {96},
  pages = {2155--2160},
  issn = {0021-9606},
  abstract = {Previous work by the author on diatomic molecules and by others on polyatomic systems has revealed that Kohn-Sham density-functional theory with "gradient corrected" exchange-correlation approximations gives remarkably good molecular bond and atomization energies. In the present communication, we report the results of an extensive survey of density-functional atomization energies on the 55 molecules of the Gaussian-1 thermochemical data base of Pople and co-workers [J. Chem. Phys. 90, 5622 (1989); 93, 2537 (1990)]. These calculations have been performed by the fully numerical molecules (NUMOL) program of Becke and Dickson [J. Chem. Phys. 92, 3610 (1990)] and are therefore free of basis-set uncertainties. We find an average absolute error in the total atomization energies of our 55 test molecules of 3.7 kcal/mol, compared to 1.6 kcal/mol for the Gaussian-1 procedure and 1.2 kcal/mol for Gaussian-2.},
  file = {/Users/shyue/Zotero/storage/JURRLF6F/1992 - Becke - Journal of Chemical Physics(2).pdf},
  journal = {Journal of Chemical Physics},
  keywords = {APPROXIMATION,BOND-ENERGIES,CORRELATION-ENERGY,GAUSSIAN-1 THEORY,INHOMOGENEOUS ELECTRON-GAS,LATE TRANSITION-METALS,METHYL BONDS,NUMERICAL-SOLUTION,POLYATOMIC-MOLECULES,RELATIVE STRENGTHS},
  number = {3}
}

@article{beckeDensityfunctionalThermochemistryEffect1992a,
  title = {Density-Functional {{Thermochemistry}} .2. {{The}} Effect of the {{Perdew}}-{{Wang Generalized}}-{{Gradient Correlation Correction}}},
  author = {Becke, Axel D.},
  year = {1992},
  volume = {97},
  pages = {9173--9177},
  issn = {0021-9606},
  abstract = {In an earlier paper [A. D. Becke, J. Chem. Phys. 96, 2155 (1992)], Kohn-Sham density-functional calculations of the total atomization energies of the 55 molecules of the Gaussian-1 database of Pople and co-workers [J Chem. Phys. 90, 5622 (1989); 93, 2537 (1990)] were reported. We found that the local-spin-density exchange-correlation approximation with a ''gradient correction'' for exchange gave an average deviation from experiment of only 3.7 kcal/mol. In the present work we assess the role of gradient corrections for dynamical correlation, and we enlarge our earlier survey to include 42 atomic and molecular ionization potentials and 8 proton affinities as well. We conclude that gradient corrections for correlation do not improve atomization energies, but are vitally important in electron nonconserving processes such as ionization.},
  file = {/Users/shyue/Zotero/storage/J2I9HZX9/1992 - Becke - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  keywords = {2ND-ROW COMPOUNDS,ACCURATE,APPROXIMATION,EQUATION,EXCHANGE-ENERGY,GAUSSIAN-1 THEORY,NUMERICAL-SOLUTION,POLYATOMIC-MOLECULES},
  number = {12}
}

@article{beckeNewMixingHartreeFock1993,
  title = {A New Mixing of {{Hartree}}-{{Fock}} and Local Density-Functional Theories},
  author = {Becke, A},
  year = {1993},
  volume = {98},
  pages = {1372--1377},
  file = {/Users/shyue/Zotero/storage/U4HE6GAL/1993 - Becke - Journal of Chemical Physics(2).pdf},
  journal = {Journal of Chemical Physics},
  number = {2}
}

@article{beckerBrightTripletExcitons2017,
  title = {Bright Triplet Excitons in Lead Halide Perovskites},
  author = {Becker, Michael A and Vaxenburg, Roman and Nedelcu, Georgian and Sercel, Peter C and Shabaev, Andrew and Mehl, Michael J and Michopoulos, John G and Lambrakos, Samuel G and Bernstein, Noam and Lyons, John L and St{\"o}ferle, Thilo and Mahrt, Rainer F and Kovalenko, Maksym V and Norris, David J and Rain{\`o}, Gabriele and Efros, Alexander L},
  year = {2017},
  volume = {553},
  pages = {189--193},
  issn = {0028-0836},
  doi = {10.1038/nature25147},
  abstract = {Nanostructured semiconductors emit light from electronic states known as excitons[1]. According to Hund's rules[2], the lowest energy exciton in organic materials should be a poorly emitting triplet state. Analogously, the lowest exciton level in all known inorganic semiconductors is believed to be optically inactive. These 'dark' excitons (into which the system can relax) hinder light-emitting devices based on semiconductor nanostructures. While strategies to diminish their influence have been developed[3-5], no materials have been identified in which the lowest exciton is bright. Here we show that the lowest exciton in quasi-cubic lead halide perovskites is optically active. We first use the effective-mass model and group theory to explore this possibility, which can occur when the strong spin-orbit coupling in the perovskite conduction band is combined with the Rashba effect [6-10]. We then apply our model to CsPbX3 (X=Cl,Br,I) nanocrystals[11], for which we measure size- and composition-dependent fluorescence at the single-nanocrystal level. The bright character of the lowest exciton immediately explains the anomalous photon-emission rates of these materials, which emit 20 and 1,000 times faster[12] than any other semiconductor nanocrystal at room[13-16] and cryogenic[17] temperatures, respectively. The bright exciton is further confirmed by detailed analysis of the fine structure in low-temperature fluorescence spectra. For semiconductor nanocrystals[18], which are already used in lighting[19,20], lasers[21,22], and displays[23], these optically active excitons can lead to materials with brighter emission and enhanced absorption. More generally, our results provide criteria for identifying other semiconductors exhibiting bright excitons with potentially broad implications for optoelectronic devices.},
  file = {/Users/shyue/Zotero/storage/DB76GG6S/2017 - Becker et al. - arXiv.pdf},
  journal = {arXiv},
  number = {7687},
  pmid = {11507039}
}

@article{bedyalChargeCompensatedDerived2017,
  title = {Charge Compensated Derived Enhanced Red Emission from {{Sr}} 3 ({{VO}} 4 ) 2 :{{Eu}} 3+ Nanophosphors for White Light Emitting Diodes and Flat Panel Displays},
  author = {Bedyal, A.K. and Kumar, Vinay and Swart, H.C.},
  year = {2017},
  month = jun,
  volume = {709},
  pages = {362--372},
  issn = {09258388},
  doi = {10.1016/j.jallcom.2017.03.139},
  abstract = {A near UV-light downconvertible narrow-band red emitting europium (0.5e7 mol. \%) doped strontium orthovanadate nanophosphors were synthesized by a combustion method taking urea as fuel. For charge compensation, the material was also co-doped with alkali metal ions (Li \th{} , Na \th{} , K \th{} ). Powder X-ray diffraction results revealed that the material was in rhombohedral phase with space group R3m. Calculated lattice parameters were found to be slightly changed upon doping and co-doping. Scanning electron microscopy images showed that the nanoparticles have spherical morphology. The photo-luminescence and cathodoluminescence studies disclosed that the nanophosphors emitted red light under UV and electron excitation which corresponds with the characteristic emission of the Eu 3\th{} ion ( 5 D 0 / 7 F j , j {$\frac{1}{4}$} 1e5). Enhancement in the PL intensity of the phosphors was observed upon co-doping due to charge compensation. X-ray photoelectron spectroscopy, suggests that Eu is mostly present in (\th 3) valance state in the phosphor. The approximate Commission Internationale de l'Eclairage coordinates for PL (0.62, 0.35) and CL (0.61, 0.38) were found to be very close to the commercial red emitting phosphor. The results suggest that the phosphor with high color purity (85\%) could be the preferred choice as a red component for white light emitting diodes and field emission displays.},
  file = {/Users/shyue/Zotero/storage/FE59HC5U/2017 - Bedyal, Kumar, Swart - Journal of Alloys and Compounds.pdf},
  journal = {Journal of Alloys and Compounds}
}

@article{begamNewNASICONtypePolyanion2004,
  title = {A New {{NASICON}}-Type Polyanion, {{LixNi2}}({{MoO4}})3 as 3-{{V}} Class Positive Electrode Material for Rechargeable Lithium Batteries},
  author = {Begam, KM and Taufiq, YH and Michael, MS and Prabaharan, SRS},
  year = {2004},
  month = aug,
  volume = {172},
  pages = {47--52},
  issn = {01672738},
  doi = {10.1016/j.ssi.2004.01.037},
  file = {/Users/shyue/Zotero/storage/V9ZFASRC/2004 - Begam et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {3d framework compounds,cathode materials,lithium-ion battery,nickel molybdate,polyanions}
}

@article{behlerAtomcenteredSymmetryFunctions2011,
  title = {Atom-Centered Symmetry Functions for Constructing High-Dimensional Neural Network Potentials},
  author = {Behler, J{\"o}rg},
  year = {2011},
  volume = {134},
  issn = {00219606},
  doi = {10.1063/1.3553717},
  abstract = {Neural networks offer an unbiased and numerically very accurate approach to represent high-dimensional ab initio potential-energy surfaces. Once constructed, neural network potentials can provide the energies and forces many orders of magnitude faster than electronic structure calculations, and thus enable molecular dynamics simulations of large systems. However, Cartesian coordinates are not a good choice to represent the atomic positions, and a transformation to symmetry functions is required. Using simple benchmark systems, the properties of several types of symmetry functions suitable for the construction of high-dimensional neural network potential-energy surfaces are discussed in detail. The symmetry functions are general and can be applied to all types of systems such as molecules, crystalline and amorphous solids, and liquids.},
  file = {/Users/shyue/Zotero/storage/VAILALRR/2011 - Behler - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  number = {7},
  pmid = {21341827}
}

@article{behlerGeneralizedNeuralNetworkRepresentation2007,
  title = {Generalized {{Neural}}-{{Network Representation}} of {{High}}-{{Dimensional Potential}}-{{Energy Surfaces}}},
  author = {Behler, J{\"o}rg and Parrinello, Michele},
  year = {2007},
  month = apr,
  volume = {98},
  pages = {146401},
  journal = {Physical Review Letters},
  number = {14}
}

@article{behlerHighDimensionalNeuralNetwork,
  title = {High-{{Dimensional Neural Network Potentials}} for {{Complex Systems}}},
  author = {Behler, J{\"o}rg},
  pages = {n/a--n/a},
  issn = {1521-3773},
  doi = {10.1002/anie.201703114},
  abstract = {Modern simulation techniques have reached a level of maturity, which allows addressing a wide range of problems in chemistry and materials science. Unfortunately, the application of first principles methods with predictive power is still limited to rather small systems, and in spite of the rapid evolution of computer hardware no fundamental change of this situation can be expected. Consequently, to reach an atomic level understanding of complex systems, the development of more efficient but equally reliable atomistic potentials has received considerable attention in recent years. A promising new development has been the introduction of machine learning (ML) methods to describe the atomic interactions. Once trained to electronic structure data, ML potentials can accelerate computer simulations by several orders of magnitude, while quantum mechanical accuracy is preserved. In this article, the methodology of an important class of ML potentials employing artificial neural networks is reviewed.},
  file = {/Users/shyue/Zotero/storage/HAT3RH89/Unknown - Behler - Angewandte Chemie International Edition.pdf},
  journal = {Angewandte Chemie International Edition}
}

@article{behrendtInfluenceChargeTransfer2016,
  title = {Influence of Charge Transfer State on {{Eu3}}+ Luminescence in {{LaAlO3}}, by High Pressure Spectroscopy},
  author = {Behrendt, Miros??aw and Mahlik, Sebastian and Grinberg, Marek and Stefa??ska, Dagmara and Dere??, Przemys??aw J.},
  year = {2016},
  pages = {1--9},
  issn = {09253467},
  doi = {10.1016/j.optmat.2016.06.052},
  abstract = {The contribution presents spectroscopic characterization of LaAlO3 doped with 0.5 mol \%. Eu3+. We measured steady state luminescence, luminescence excitation spectra, as well as the time resolved spectra and luminescence kinetics. The experiments were performed at high hydrostatic pressure applied in diamond anvil cell (DAC) which was changed from ambient to 250 kbar. We found that for all pressures the emission from the 5D0 and 5D1 excited emitting state of Eu3+ was delayed in time after excitation pulse whilst emission from the 5D2 appear immediately after excitation. At pressure above 12 kbar the strong magnification of the luminescence lines related to the transitions from the 5D3 state which were very weak at ambient condition is observed. The emission decay of the 5D3 luminescence become slower when pressure is increased. All these effects are attributed to pressure-induced increase of the energy of the ground electronic configuration 4f6 of the Eu2+ with respect to the valence band edge which results in the charge transfer state, and 5D3 level crossing.},
  file = {/Users/shyue/Zotero/storage/B8TXQ7D3/2016 - Behrendt et al. - Optical Materials.pdf},
  journal = {Optical Materials},
  keywords = {Charge transfer transition,Europium,Europium trapped exciton,High pressure spectroscopy}
}

@article{belakKineticsAnataseElectrodes2012,
  title = {Kinetics of {{Anatase Electrodes}}: {{The Role}} of {{Ordering}}, {{Anisotropy}}, and {{Shape Memory Effects}}},
  author = {a. Belak, Anna and Wang, Yizhou and {Van der Ven}, Anton},
  year = {2012},
  month = jul,
  pages = {120717063054003},
  issn = {0897-4756},
  doi = {10.1021/cm300881t},
  abstract = {We perform a comprehensive first-principles statistical mechanical study of the thermodynamic and kinetic properties of lithiated anatase LixTiO2. We establish that the experimentally observed step in the voltage vs lithium composition curve between x = 0.5 and 0.6 is due to Li ordering. Furthermore, we predict that full lithiation of anatase TiO2 is thermodynamically possible at positive voltages but that there is an enormous difference in Li diffusion coefficients in the dilute and fully lithiated forms of TiO2, providing an explanation for the limited capacity in large electrode particles. We also predict that Li diffusion in the ordered phase (Li0.5TiO2) is strictly one-dimensional. The TiO2 to Li0.5TiO2 phase transition has much in common with shape memory alloys. Crystallographically, it can support strain invariant interfaces separating TiO2 and Li0.5TiO2 within the same particle. The strain invariant interfaces are parallel to the one-dimensional diffusion direction in Li0.5TiO2, which, we argue, has important consequences for the role of particle shape on achievable capacity, charge and discharge rates, and hysteresis.},
  file = {/Users/shyue/Zotero/storage/RBVL7PGU/2012 - Belak, Wang, Van der Ven - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {anatase,diffusion,electrode material,lithium ion battery,shape memory,tio 2}
}

@article{belharouakSynthesisElectrochemicalAnalysis2005,
  title = {Synthesis and Electrochemical Analysis of Vapor-Deposited Carbon-Coated {{LiFePO4}}},
  author = {Belharouak, I and Johnson, C and Amine, K},
  year = {2005},
  month = oct,
  volume = {7},
  pages = {983--988},
  issn = {13882481},
  doi = {10.1016/j.elecom.2005.06.019},
  file = {/Users/shyue/Zotero/storage/WE78F8JD/2005 - Belharouak, Johnson, Amine - Electrochemistry Communications.pdf},
  journal = {Electrochemistry Communications},
  keywords = {carbon vapor decomposition process,carbon-coated lifepo 4},
  number = {10}
}

@article{bellaImprovingEfficiencyStability2016,
  title = {Improving Efficiency and Stability of Perovskite Solar Cells with Photocurable Fluoropolymers},
  author = {Bella, Federico and Griffini, Gianmarco and {Correa-Baena}, J.-P. and Saracco, Guido and Gratzel, M. and Hagfeldt, Anders and Turri, Stefano and Gerbaldi, Claudio},
  year = {2016},
  month = oct,
  volume = {354},
  pages = {203--206},
  issn = {0036-8075},
  doi = {10.1126/science.aah4046},
  file = {/Users/shyue/Zotero/storage/GZLGGZ23/2016 - Bella et al. - Science.pdf},
  journal = {Science},
  number = {6309}
}

@article{bellonCrossoverSuperdiffusiveDiffusive2007,
  title = {Crossover from {{Superdiffusive}} to {{Diffusive Mixing}} in {{Plastically Deformed Solids}}},
  author = {Bellon, P. and Averback, R. and Odunuga, S. and Li, Y. and Krasnochtchekov, P. and Caro, A.},
  year = {2007},
  month = sep,
  volume = {99},
  pages = {110602},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.99.110602},
  abstract = {We derive expressions for the effective diffusion coefficient of Richardson's pairs in plastically strained solids as a function of the pair separation distance R. We predict that a crossover from superdiffusive to diffusive mixing takes place when R becomes comparable to the coherence length of the shearing events underlying the plastic deformation. Molecular dynamics simulations on nanocrystalline and amorphous systems support this analysis, which thus provides new insight on deformation mechanisms in these systems. Superdiffusive mixing is experimentally observable by monitoring the rate of dissolution of precipitates as a function of their initial size.},
  file = {/Users/shyue/Zotero/storage/5LQCJA5B/2007 - Bellon et al. - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {11}
}

@article{benedekFreeEnergyProtonation2008,
  title = {Free {{Energy}} for {{Protonation Reaction}} in {{Lithium}}-{{Ion Battery Cathode Materials}}},
  author = {Benedek, R. and Thackeray, M. M. and {van de Walle}, A.},
  year = {2008},
  month = sep,
  volume = {20},
  pages = {5485--5490},
  issn = {0897-4756, 1520-5002},
  doi = {10.1021/cm703042r},
  file = {/Users/shyue/Zotero/storage/8S3JF2BQ/Benedek et al. - 2008 - Free Energy for Protonation Reaction in Lithium-Io.pdf},
  journal = {Chemistry of Materials},
  language = {en},
  number = {17}
}

@article{bennettEffectSubstitutingSulfide2009,
  title = {Effect of Substituting of {{S}} for {{O}}: {{The}} Sulfide Perovskite {{BaZrS3}} Investigated with Density Functional Theory},
  author = {Bennett, Joseph and Grinberg, Ilya and Rappe, Andrew},
  year = {2009},
  month = jun,
  volume = {79},
  pages = {235115},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.79.235115},
  abstract = {We use first-principles density functional theory calculations to investigate the ground-state structure of sulfide perovskite BaZrS3. The material has a lower band gap than its oxide analog BaZrO3. Neither are ferroelectric in the ground state at T=0 K. We also examine the IR-active phonon contributions to the dielectric constant of BaZrS3, which are then compared to those of BaZrO3. The roles of atomic size, mass, and covalency are discussed with regard to band gap and dielectric response.},
  file = {/Users/shyue/Zotero/storage/S7G8BVTQ/2009 - Bennett, Grinberg, Rappe - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {23}
}

@article{bensonIIIBondEnergies1965,
  title = {{{III}}-{{Bond}} Energies},
  author = {Benson, Sidney W},
  year = {1965},
  volume = {42},
  pages = {502},
  journal = {J. chem. Educ},
  number = {9}
}

@article{berendsenMolecularDynamicsCoupling1984,
  title = {Molecular Dynamics with Coupling to an External Bath},
  author = {Berendsen, H. J. C. and Postma, J. P. M. and {van Gunsteren}, W. F. and DiNola, A. and Haak, J. R.},
  year = {1984},
  volume = {81},
  pages = {3684},
  issn = {00219606},
  doi = {10.1063/1.448118},
  file = {/Users/shyue/Zotero/storage/SWW3VYRD/1984 - Berendsen et al. - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  keywords = {MD},
  language = {en},
  number = {8}
}

@article{bergerBandGapEdge2011,
  title = {Band {{Gap}} and {{Edge Engineering}} via {{Ferroic Distortion}} and {{Anisotropic Strain}}: {{The Case}} of {{SrTiO}}\_\{3\}},
  author = {Berger, Robert and Fennie, Craig and Neaton, Jeffrey},
  year = {2011},
  month = sep,
  volume = {107},
  pages = {1--5},
  doi = {10.1103/PhysRevLett.107.146804},
  journal = {Physical Review Letters},
  number = {14}
}

@article{bergerhoffInorganicCrystalStructureDatabase1983,
  title = {The {{Inorganic Crystal}}-{{Structure Database}}},
  author = {Bergerhoff, G and Hundt, R and Sievers, R and Brown, I D},
  year = {1983},
  volume = {23},
  pages = {66--69},
  issn = {0095-2338},
  journal = {Journal of chemical information and computer sciences},
  number = {2}
}

@article{berneCalculationTimeCorrelation1970,
  title = {On the Calculation of Time Correlation Functions},
  author = {Berne, B. J. and Harp, G. D.},
  year = {1970},
  volume = {17},
  pages = {63--227},
  issn = {03024598},
  doi = {10.1002/9780470143636},
  file = {/Users/shyue/Zotero/storage/HX6AGJ26/1970 - Berne, Harp - Adv. Chem. Phys.pdf},
  journal = {Adv. Chem. Phys}
}

@article{bernsteinOriginStructuralPhase2012,
  title = {Origin of the {{Structural Phase Transition}} in {{Li}}\_\{7\}{{La}}\_\{3\}{{Zr}}\_\{2\}{{O}}\_\{12\}},
  author = {Bernstein, N. and Johannes, M. and Hoang, Khang},
  year = {2012},
  month = nov,
  volume = {109},
  pages = {205702},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.109.205702},
  abstract = {Garnet-type Li7La3Zr2O12 is a solid electrolyte material for Li-ion battery applications with a lowconductivity tetragonal and a high-conductivity cubic phase. Using density-functional theory and variable cell shape molecular dynamics simulations, we show that the tetragonal phase stability is dependent on a simultaneous ordering of the Li ions on the Li sublattice and a volume-preserving tetragonal distortion that relieves internal structural strain. Supervalent doping introduces vacancies into the Li sublattice, increasing the overall entropy and reducing the free energy gain from ordering, eventually stabilizing the cubic phase. We show that the critical temperature for cubic phase stability is lowered as Li vacancy concentration (dopant level) is raised and that an activated hop of Li ions from one

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