text:
@article{aatiqStructureLiTi2002,
  title = {On the Structure of {{Li}} 3 {{Ti}} 2 ({{PO}} 4 ) 3},
  author = {Aatiq, Abderrahim and M{\'e}n{\'e}trier, Michel and Croguennec, Laurence and Suard, Emmanuelle and Delmas, Claude},
  year = {2002},
  month = sep,
  volume = {12},
  pages = {2971--2978},
  issn = {0959-9428},
  doi = {10.1039/B203652P},
  file = {/Users/shyue/Zotero/storage/VY5G6KUM/2002 - Aatiq et al. - Journal of Materials Chemistry.pdf},
  journal = {J. Mater. Chem.},
  number = {10}
}

@article{abadiTensorflowLargescaleMachine2016,
  title = {Tensorflow: {{Large}}-Scale Machine Learning on Heterogeneous Distributed Systems},
  author = {Abadi, Mart\${\textbackslash}backslash\$'\${\textbackslash}backslash\$in and Agarwal, Ashish and Barham, Paul and Brevdo, Eugene and Chen, Zhifeng and Citro, Craig and Corrado, Greg S and Davis, Andy and Dean, Jeffrey and Devin, Matthieu and {Others}},
  year = {2016},
  archivePrefix = {arXiv},
  eprint = {1603.04467},
  eprinttype = {arxiv},
  journal = {arXiv preprint arXiv:1603.04467}
}

@article{abouimraneSodiumInsertionCarboxylate2012,
  title = {Sodium Insertion in Carboxylate Based Materials and Their Application in 3.6 {{V}} Full Sodium Cells},
  author = {Abouimrane, Ali and Weng, Wei and Eltayeb, Hussameldin and Cui, Yanjie and Niklas, Jens and Poluektov, Oleg and Amine, Khalil},
  year = {2012},
  doi = {10.1039/c0xx00000x},
  abstract = {We use density functional theory (DFT) in conjunction with grand canonical linear programming (GCLP), a powerful automated tool for analyzing ground state thermodynamics, to exhaustively enumerate the 515 thermodynamically stable lithiation reactions of transition metal silicides, stannides and phosphides, and compute cell potential, volume expansion, and capacity for each. These reactions comprise an exhaustive list of all possible thermodynamically stable ternary conversion reactions for these transition metal compounds. The reactions are calculated based on a library DFT energies of 291 compounds, including all transition metal silicides, phosphides and stannides found in the Inorganic Crystal Structure Database (ICSD). We screen our computational database for the most appealing anode properties based on gravimetric capacity, volumetric capacity, cell potential, and volume expansion when compared with graphitic carbon anodes. This high-throughput computational approach points towards several promising anode compositions with properties signifi cantly superior to graphitic carbon, including CoSi 2 , TiP and NiSi 2 .},
  journal = {Energy \& Environmental Science}
}

@article{abouimraneSulfonebasedElectrolytesHighvoltage2009,
  title = {Sulfone-Based Electrolytes for High-Voltage {{Li}}-Ion Batteries},
  author = {Abouimrane, A. and Belharouak, I. and Amine, K.},
  year = {2009},
  month = may,
  volume = {11},
  pages = {1073--1076},
  issn = {13882481},
  doi = {10.1016/j.elecom.2009.03.020},
  file = {/Users/shyue/Zotero/storage/N2ZHSJWD/2009 - Abouimrane, Belharouak, Amine - Electrochemistry Communications.pdf},
  journal = {Electrochemistry Communications},
  number = {5}
}

@article{abrahamELECTROCHEMICALSCIENCETECHNOLOGY1996,
  title = {{{ELECTROCHEMICAL SCIENCE AND TECHNOLOGY A Polymer Electrolyte}}-{{Based Rechargeable}} Lithium / {{Oxygen Battery}}},
  author = {Abraham, K M and Jiang, Z},
  year = {1996},
  volume = {143},
  pages = {1--5},
  file = {/Users/shyue/Zotero/storage/SJVQ7DWB/1996 - Abraham, Jiang - Journal of The Electrochemical Society.pdf},
  journal = {J. Electroche. Soc.},
  number = {1}
}

@article{abrahamPolymerElectrolyteBasedRechargeable1996,
  title = {A {{Polymer Electrolyte}}-{{Based Rechargeable}} Lithium / {{Oxygen Battery}}},
  author = {Abraham, K M and Jiang, Z},
  year = {1996},
  volume = {143},
  pages = {1--5},
  file = {/Users/shyue/Zotero/storage/7SQWF2AZ/1996 - Abraham, Jiang - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {1}
}

@article{abu-lebdehSpiroammoniumImideSalts2009,
  title = {Spiro-Ammonium {{Imide Salts}} as {{Electrolytes}} for {{Lithium Batteries}}},
  author = {{Abu-Lebdeh}, Yaser and Austin, Emily and Davidson, Isobel J.},
  year = {2009},
  volume = {38},
  pages = {782--783},
  issn = {1348-0715},
  doi = {10.1246/cl.2009.782},
  file = {/Users/shyue/Zotero/storage/R2KUYZHR/2009 - Abu-Lebdeh, Austin, Davidson - Chemistry Letters.pdf},
  journal = {Chemistry Letters},
  number = {8}
}

@article{achihaThermalStabilityElectrochemical2010,
  title = {Thermal {{Stability}} and {{Electrochemical Properties}} of {{Fluorine Compounds}} as {{Nonflammable Solvents}} for {{Lithium}}-{{Ion}}},
  author = {Achiha, Takashi and Nakajima, Tsuyoshi and Ohzawa, Yoshimi and Koh, Meiten and Yamauchi, Akiyoshi and Kagawa, Michiru and Aoyama, Hirokazu},
  year = {2010},
  volume = {157},
  pages = {A707--A712},
  doi = {10.1149/1.3377084},
  file = {/Users/shyue/Zotero/storage/V8QRE3YJ/2010 - Achiha et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {6}
}

@article{acklandCalculationFreeEnergies2002,
  title = {Calculation of Free Energies from Ab Initio Calculation.},
  author = {Ackland, G J},
  year = {2002},
  volume = {14},
  pages = {2975--3000},
  abstract = {The calculation of total energy fromelectronic structure is nowwell established, and recent interest has moved to evaluation of free energies and equations of state. This paper discusses various methods for evaluating free energies, for equilibrium phases, for reaction pathways and for phase transformations.},
  file = {/Users/shyue/Zotero/storage/CDH2CEPV/2002 - Ackland - Journal of Physics Condensed Matter.pdf},
  journal = {Journal of Physics: Condensed Matter}
}

@article{acklandQuantumIsotopeEffects2017,
  title = {Quantum and Isotope Effects in Lithium Metal},
  author = {Ackland, Graeme J and Dunuwille, Mihindra and {Martinez-Canales}, Miguel and Loa, Ingo and Zhang, Rong and Sinogeikin, Stanislav and Cai, Weizhao and Deemyad, Shanti},
  year = {2017},
  volume = {356},
  pages = {1254--1259},
  doi = {10.1126/science.aal4886},
  abstract = {\textbackslash textlessp\textbackslash textgreaterThe crystal structure of elements at zero pressure and temperature is the most fundamental information in condensed matter physics. For decades it has been believed that lithium, the simplest metallic element, has a complicated ground-state crystal structure. Using synchrotron x-ray diffraction in diamond anvil cells and multiscale simulations with density functional theory and molecular dynamics, we show that the previously accepted martensitic ground state is metastable. The actual ground state is face-centered cubic (fcc). We find that isotopes of lithium, under similar thermal paths, exhibit a considerable difference in martensitic transition temperature. Lithium exhibits nuclear quantum mechanical effects, serving as a metallic intermediate between helium, with its quantum effect\{\$\textbackslash backslash\$textendash\}dominated structures, and the higher-mass elements. By disentangling the quantum kinetic complexities, we prove that fcc lithium is the ground state, and we synthesize it by decompression.\textbackslash textless/p\textbackslash textgreater},
  file = {/Users/shyue/Zotero/storage/5F39ADII/2017 - Ackland et al. - Science (New York, N.Y.).pdf},
  journal = {Science (New York, N.Y.)},
  number = {6344}
}

@article{adamoReliableDensityFunctional1999,
  title = {Toward Reliable Density Functional Methods without Adjustable Parameters: {{The PBE0}} Model},
  author = {Adamo, Carlo and Barone, Vincenzo},
  year = {1999},
  volume = {110},
  pages = {6158},
  issn = {00219606},
  doi = {10.1063/1.478522},
  file = {/Users/shyue/Zotero/storage/MYHDAXWZ/1999 - Adamo, Barone - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  number = {13}
}

@article{adamsCurrentDensityDependence2013,
  title = {Current Density Dependence of Peroxide Formation in the {{Li}}\textendash{{O2}} Battery and Its Effect on Charge},
  author = {Adams, Brian D. and Radtke, Claudio and Black, Robert and Trudeau, Michel L. and Zaghib, Karim and Nazar, Linda F.},
  year = {2013},
  volume = {6},
  pages = {1772},
  issn = {1754-5692},
  doi = {10.1039/c3ee40697k},
  abstract = {We report a significant difference in the growth mechanism of Li2O2 in Li-O2 batteries for toroidal and thin-film morphologies which is dependent on the current rate that governs the electrochemical pathway. We present evidence from diffraction, electrochemical, FESEM and STEM measurements which shows that slower current densities favor aggregation of lithium peroxide nanocrystallites nucleated via solution dismutase on the surface of the electrode; whereas fast rates deposit quasi-amorphous thin films. The latter provide a lower overpotential on charge due to their nature and contact with the conductive electrode surface, albeit at the expense of lower discharge capacity.},
  journal = {Energy \& Environmental Science}
}

@article{adamsHighPowerLithium2011,
  title = {High Power Lithium Ion Battery Materials by Computational Design},
  author = {Adams, Stefan and Rao, R. Prasada},
  year = {2011},
  month = aug,
  volume = {208},
  pages = {1746--1753},
  issn = {18626300},
  doi = {10.1002/pssa.201001116},
  abstract = {Empirical bond length\textendash bond valence (BV) relations provide insight into the link between structure of and ion transport in solid electrolytes and mixed conductors. Building on our earlier systematic adjustment of BV parameters to the bond softness, here we discuss how the squared BV mismatch is linked to the absolute energy scale and used as a general Morse-type interaction potential for analyzing low-energy ion migration paths in ion conducting solids or mixed conductors by either an energy landscape approach or molecular dynamics (MD) simulations. For a wide range of lithium oxides we could thus model ion transport revealing significant differences to an earlier geometric approach. This novel BV-based force-field has then been applied to investigate a range of mixed conductors, focusing on cathode materials for lithium ion battery (LIB) applications to promote a systematic design of LIB cathodes that combine high energy density with high power density. To demonstrate the versatility of the new BV-based force field it is applied in exploring various strategies to enhance the power performance of safe low cost LIB materials including LiFePO4, LiVPO4F, LiFeSO4F, etc.},
  file = {/Users/shyue/Zotero/storage/2MFQDC7C/2011 - Adams, Rao - Physica Status Solidi (a).pdf},
  journal = {Physica Status Solidi (a)},
  keywords = {bond valence,lithium ion batteries,lithium ion conductors,molecular dynamics simulation,solid electrolytes},
  number = {8}
}

@article{adamsIonTransportPhase2012,
  title = {Ion Transport and Phase Transition in {{Li7}}-{{xLa3}}({{Zr2}}-{{xMx}}){{O12}} ({{M}} = {{Ta5}}+, {{Nb5}}+, x = 0, 0.25)},
  author = {Adams, Stefan and Rao, Rayavarapu Prasada},
  year = {2012},
  pages = {1426--1434},
  issn = {0959-9428},
  doi = {10.1039/c1jm14588f},
  file = {/Users/shyue/Zotero/storage/DGD9Z8PA/2012 - Adams, Rao - Journal of Materials Chemistry.pdf},
  journal = {Journal of Materials Chemistry},
  number = {Li}
}

@article{adamsPathwayModelsFast2002,
  title = {Pathway Models for Fast Ion Conductors by Combination of Bond Valence and Reverse {{Monte Carlo}} Methods},
  author = {Adams, Stefan and Swenson, Jan},
  year = {2002},
  volume = {154-155},
  pages = {151--159},
  issn = {01672738},
  doi = {10.1016/S0167-2738(02)00423-X},
  abstract = {Both the bond-valence (BV) method and the reverse Monte Carlo (RMC) method have proven to be useful tools for the investigation of the interplay between the microscopic structure and the transport properties in solid electrolytes. A combination of these two approaches opened a way for a deeper understanding of ion transport, especially in amorphous solid electrolytes, where the lack of reliable structural information so far have impeded minute atomistic descriptions of transport mechanisms. In this paper, we discuss both the abilities and limitations of this new approach. Special emphasis is put on the requirements for the consistent determination of bond-valence parameters that as necessary reflect the bond softness. For a variety of Ag+ ion conducting glasses, we find, using bond softness sensitive bond-valence parameters, pathways for ion transport in the reverse Monte Carlo produced structural models of the glasses. From the volume fraction of these pathways, we are able to predict both the absolute value and the activation energy of the ionic conductivity. Simulations of ion transport as random walks within the bond-valence pathway network shed further light on the transport process and provide a complementary way to predict the conductivity from structural models. ?? 2002 Elsevier Science B.V. All rights reserved.},
  file = {/Users/shyue/Zotero/storage/GDZUAMFK/2002 - Adams, Swenson - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {Bond valence,Fast ion conductors,Ion conducting glasses,Reverse Monte Carlo method,Structure conductivity correlation}
}

@incollection{adamsPracticalConsiderationsDetermining2013,
  title = {Practical {{Considerations}} in {{Determining Bond Valence Parameters}}},
  booktitle = {Structure and {{Bonding}}},
  author = {Adams, Stefan},
  year = {2013},
  doi = {10.1007/430_2013_96},
  file = {/Users/shyue/Zotero/storage/I5ZGZ5PN/2013 - Adams - Structure and Bonding.pdf},
  keywords = {atomistic forcefield á bond,coordination numbers á electron,critical point á bond,density,valence parameters á}
}

@article{adamsRelationshipBondValence2001,
  title = {Relationship {{Between}} Bond Valence and Bond Softness of Alkali Halides and Chalcogenides},
  author = {Adams, S},
  year = {2001},
  volume = {B57},
  pages = {278--287},
  issn = {1544-1717},
  file = {/Users/shyue/Zotero/storage/LL9JXHXB/2001 - Adams - Acta Crystallographica Section B.pdf},
  journal = {Acta Crystallographica Section B}
}

@article{adamsStructuralRequirementsFast2012,
  title = {Structural Requirements for Fast Lithium Ion Migration in {{Li10GeP2S12}}},
  author = {Adams, Stefan and Prasada Rao, R.},
  year = {2012},
  volume = {22},
  pages = {7687},
  issn = {0959-9428},
  doi = {10.1039/c2jm16688g},
  abstract = {Dynamic lithium distribution, structural stability and ion transport mechanism in the new ultrafast ion conductor Li10GeP2S12 are clarified with the help of atomistic molecular dynamics simulations, revealing only a weak anisotropy of Li+ diffusion, and a coupling of Li+ cation diffusion to PS4 3 anion rotational mobility. The role of a previously overlooked Li site and the limited structural stability at elevated temperatures are discussed for the first time.},
  file = {/Users/shyue/Zotero/storage/HBG3RRSA/2012 - Adams, Prasada Rao - Journal of Materials Chemistry.pdf},
  journal = {Journal of Materials Chemistry},
  number = {4}
}

@article{adamsVacancyControlledNaSuperion2017,
  title = {Vacancy-{{Controlled Na}} + {{Superion Conduction}} in {{Na}} 11 {{Sn}} 2 {{PS}} 12},
  author = {Adams, Stefan and Duchardt, Marc and Ruschewitz, Uwe and Roling, Bernhard and Dehnen, Stefanie},
  year = {2017},
  volume = {57},
  pages = {1351--1355},
  doi = {10.1002/anie.201712769},
  file = {/Users/shyue/Zotero/storage/4BYBTUZM/Duchardt et al. - 2018 - Vacancy-Controlled Na sup+sup Superion Conduc.pdf;/Users/shyue/Zotero/storage/D898LKBU/2017 - Adams et al. - Angewandte Chemie International Edition.pdf},
  journal = {Angewandte Chemie International Edition},
  number = {5}
}

@article{adeliBoostingSolidState2019,
  title = {Boosting {{Solid}}-{{State Diffusivity}} and {{Conductivity}} in {{Lithium Superionic Argyrodites}} by {{Halide Substitution}}},
  author = {Adeli, Parvin and Bazak, J. David and Park, Kern Ho and Kochetkov, Ivan and Huq, Ashfia and Goward, Gillian R. and Nazar, Linda F.},
  year = {2019},
  month = jun,
  volume = {58},
  pages = {8681--8686},
  issn = {1433-7851, 1521-3773},
  doi = {10.1002/anie.201814222},
  abstract = {Developing high-performance all-solid-state batteries is contingent on finding solid electrolyte materials with high ionic conductivity and ductility. Here we report new halide-rich solid solution phases in the argyrodite Li6PS5Cl family, Li6\`AxPS5\`AxCl1+x, and combine electrochemical impedance spectroscopy, neutron diffraction, and 7Li NMR MAS and PFG spectroscopy to show that increasing the Cl\`A/S2\`A ratio has a systematic, and remarkable impact on Li-ion diffusivity in the lattice. The phase at the limit of the solid solution regime, Li5.5PS4.5Cl1.5, exhibits a cold-pressed conductivity of 9.4 \AE{} 0.1 mS cm\`A1 at 298 K (and 12.0 \AE{} 0.2 mS cm\`A1 on sintering)\textemdash almost four-fold greater than Li6PS5Cl under identical processing conditions and comparable to metastable superionic Li7P3S11. Weakened interactions between the mobile Li-ions and surrounding framework anions incurred by substitution of divalent S2\`A for monovalent Cl\`A play a major role in enhancing Li+-ion diffusivity, along with increased site disorder and a higher lithium vacancy population.},
  file = {/Users/shyue/Zotero/storage/XNC9G76J/Adeli et al. - 2019 - Boosting Solid‐State Diffusivity and Conductivity .pdf},
  journal = {Angewandte Chemie International Edition},
  language = {en},
  number = {26}
}

@article{adelsteinRoleDynamicallyFrustrated2016,
  title = {Role of {{Dynamically Frustrated Bond Disorder}} in a {{Li}}+ {{Superionic Solid Electrolyte}}},
  author = {Adelstein, Nicole and Wood, Brandon C.},
  year = {2016},
  volume = {28},
  pages = {7218--7231},
  issn = {15205002},
  doi = {10.1021/acs.chemmater.6b00790},
  abstract = {\textcopyright{} 2016 American Chemical Society.Inorganic lithium solid electrolytes are critical components in next-generation solid-state batteries, yet the fundamental nature of the cation-anion interactions and their relevance for ionic conductivity in these materials remain enigmatic. Here, we employ first-principles molecular dynamics simulations to explore the interplay among chemistry, structure, and functionality of a highly conductive Li+ solid electrolyte, Li3InBr6. Using local-orbital projections to dynamically track the evolution of the electronic charge density, the simulations reveal rapid, correlated fluctuations between cation-anion interactions with different degrees of directional covalent character. These chemical bond dynamics are shown to correlate with Li+ mobility and are enabled thermally by intrinsic frustration between the preferred geometries of chemical bonding and lattice symmetry. We suggest that the fluctuating chemical environment from the polarizable anions functions like a solvent, contributing to the superionic behavior of Li3InBr6 by temporarily stabilizing configurations favorable for migrating Li+. The generality of these conclusions for understanding solid electrolytes and key factors governing the superionic phase transition is discussed.},
  file = {/Users/shyue/Zotero/storage/AMB9M3R8/2016 - Adelstein, Wood - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {20}
}

@article{adhyaksaUnderstandingDetrimentalBeneficial2018,
  title = {Understanding {{Detrimental}} and {{Beneficial Grain Boundary Effects}} in {{Halide Perovskites}}},
  author = {Adhyaksa, Gede W. P. and Brittman, Sarah and {\=A}boli{\c n}{\v s}, Haralds and Lof, Andries and Li, Xueying and Keelor, Joel D. and Luo, Yanqi and Duevski, Teodor and Heeren, Ron M. A. and Ellis, Shane R. and Fenning, David P. and Garnett, Erik C.},
  year = {2018},
  month = dec,
  volume = {30},
  pages = {1804792},
  issn = {09359648},
  doi = {10.1002/adma.201804792},
  file = {/Users/shyue/Zotero/storage/PG97W3TV/Adhyaksa et al. - 2018 - Understanding Detrimental and Beneficial Grain Bou.pdf},
  journal = {Advanced Materials},
  language = {en},
  number = {52}
}

@article{aetukuriFlexibleIonConductingComposite2015,
  title = {Flexible {{Ion}}-{{Conducting Composite Membranes}} for {{Lithium Batteries}}},
  author = {Aetukuri, Nagaphani B. and Kitajima, Shintaro and Jung, Edward and Thompson, Leslie E. and Virwani, Kumar and Reich, Maria-Louisa and Kunze, Miriam and Schneider, Meike and Schmidbauer, Wolfgang and Wilcke, Winfried W. and Bethune, Donald S. and Scott, J. Campbell and Miller, Robert D. and Kim, Ho-Cheol},
  year = {2015},
  month = jul,
  volume = {5},
  pages = {n/a--n/a},
  issn = {16146832},
  doi = {10.1002/aenm.201500265},
  file = {/Users/shyue/Zotero/storage/V7V4ZXP2/2015 - Aetukuri et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials},
  number = {14}
}

@article{agarwalOxygenVacancyFormation2016,
  title = {Oxygen {{Vacancy Formation}} on {$\alpha$}-{{MoO}} \textbackslash textlesssub\textbackslash textgreater3\textbackslash textless/Sub\textbackslash textgreater {{Slabs}} and {{Ribbons}}},
  author = {Agarwal, Vishal and Metiu, Horia},
  year = {2016},
  pages = {acs.jpcc.6b06589},
  issn = {1932-7447},
  doi = {10.1021/acs.jpcc.6b06589},
  file = {/Users/shyue/Zotero/storage/97W6ALXQ/2016 - Agarwal, Metiu - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C},
  number = {010}
}

@inproceedings{agrawalFastAlgorithmsMining1994,
  title = {Fast {{Algorithms}} for {{Mining Association Rules}} in {{Large Databases}}},
  booktitle = {Proceedings of the 20th {{International Conference}} on {{Very Large Data Bases}}},
  author = {Agrawal, Rakesh and Srikant, Ramakrishnan},
  year = {1994},
  pages = {487--499},
  publisher = {{Morgan Kaufmann Publishers Inc.}},
  address = {{San Francisco, CA, USA}},
  abstract = {We consider the problem of discovering association rules between items in a large database of sales transactions. We present two new algorithms for solving this problem that are fundamentally di erent from the known algo- rithms. Empirical evaluation shows that these algorithms outperform the known algorithms by factors ranging from three for small problems to more than an order of mag- nitude for large problems. We also show how the best features of the two proposed algorithms can be combined into a hybrid algorithm, called AprioriHybrid. Scale-up experiments show that AprioriHybrid scales linearly with the number of transactions. AprioriHybrid also has ex- cellent scale-up properties with respect to the transaction size and the number of items in the database.},
  file = {/Users/shyue/Zotero/storage/8WWXB6SA/1994 - Agrawal, Srikant - Proceedings of the 20th International Conference on Very Large Data Bases.pdf},
  isbn = {1-55860-153-8},
  series = {{{VLDB}} '94}
}

@article{aharonHybridLeadHalide2014,
  title = {Hybrid Lead Halide Iodide and Lead Halide Bromide in Efficient Hole Conductor Free Perovskite Solar Cell},
  author = {Aharon, Sigalit and Cohen, Bat El and Etgar, Lioz},
  year = {2014},
  volume = {118},
  pages = {17160--17165},
  issn = {19327455},
  doi = {10.1021/jp5023407},
  abstract = {In This work we used CH3NH3PbInBr3-n (where 0 {$\leq$}n {$\leq$}3) as hole conductor and light harvester in the solar cell. Various concentrations of methylammonium iodide and methylammonium bromide were studied which reveal that any composition of the hybrid CH3NH3PbInBr3-n can conduct holes. The hybrid perovskite was deposited in two steps, separating it to two precursors to allow better control of the perovskite composition and efficient tuning of its band gap. The X-ray diffraction reveals the change in the lattice parameter due to the introducing of the Br- ions. The hybrid iodide/bromide perovskite hole conductor free solar cells show very good stability, their power conversion efficiency achieved 8.54\% under 1 sun illumination with current density of 16.2 mA/cm2. The results of this work open the possibility for graded structure of perovskite solar cells without the need for hole conductor. In This work we used CH3NH3PbInBr3-n (where 0 {$\leq$}n {$\leq$}3) as hole conductor and light harvester in the solar cell. Various concentrations of methylammonium iodide and methylammonium bromide were studied which reveal that any composition of the hybrid CH3NH3PbInBr3-n can conduct holes. The hybrid perovskite was deposited in two steps, separating it to two precursors to allow better control of the perovskite composition and efficient tuning of its band gap. The X-ray diffraction reveals the change in the lattice parameter due to the introducing of the Br- ions. The hybrid iodide/bromide perovskite hole conductor free solar cells show very good stability, their power conversion efficiency achieved 8.54\% under 1 sun illumination with current density of 16.2 mA/cm2. The results of this work open the possibility for graded structure of perovskite solar cells without the need for hole conductor.},
  journal = {Journal of Physical Chemistry C},
  number = {30}
}

@article{ahartOriginMorphotropicPhase2008,
  title = {Origin of Morphotropic Phase Boundaries in Ferroelectrics},
  author = {Ahart, Muhtar and Somayazulu, Maddury and Cohen, R. E. and Ganesh, P. and Dera, Przemyslaw and Mao, Ho Kwang and Hemley, Russell J. and Ren, Yang and Liermann, Peter and Wu, Zhigang},
  year = {2008},
  volume = {451},
  pages = {545--548},
  issn = {14764687},
  doi = {10.1038/nature06459},
  abstract = {A piezoelectric material is one that generates a voltage in response to a mechanical strain (and vice versa). The most useful piezoelectric materials display a transition region in their composition phase diagrams, known as a morphotropic phase boundary, where the crystal structure changes abruptly and the electromechanical properties are maximal. As a result, modern piezoelectric materials for technological applications are usually complex, engineered, solid solutions, which complicates their manufacture as well as introducing complexity in the study of the microscopic origins of their properties. Here we show that even a pure compound, in this case lead titanate, can display a morphotropic phase boundary under pressure. The results are consistent with first-principles theoretical predictions, but show a richer phase diagram than anticipated; moreover, the predicted electromechanical coupling at the transition is larger than any known. Our results show that the high electromechanical coupling in solid solutions with lead titanate is due to tuning of the high-pressure morphotropic phase boundary in pure lead titanate to ambient pressure. We also find that complex microstructures or compositions are not necessary to obtain strong piezoelectricity. This opens the door to the possible discovery of high-performance, pure-compound electromechanical materials, which could greatly decrease costs and expand the utility of piezoelectric materials.},
  file = {/Users/shyue/Zotero/storage/5V9UNVBQ/2008 - Ahart et al. - Nature.pdf},
  journal = {Nature},
  number = {7178},
  pmid = {18235495}
}

@article{ahnPreparationStructuresConductivities1990,
  title = {Preparation, Structures and Conductivities of {{Li2SiS3}} Phases},
  author = {Ahn, Byung Tae and Huggins, Robert A},
  year = {1990},
  month = mar,
  volume = {25},
  pages = {381--389},
  issn = {00255408},
  doi = {10.1016/0025-5408(90)90111-E},
  abstract = {The Li2SiS3 composition was investigated as possible lithium-conducting solid electrolytes. Depending on cooling conditions from the melt, three different phases (equilibrium, metastable crystalline and glass ) were formed. The new, metastable crystalline phase had lattice parameters of a= 11.436 A, b= 6.605 {$\sim$}., and c= 6.487 A. The lithium conductivities of the equilibrium, metastable crystalline and glassy phases at room temperature were 2 \texttimes{} 10 - 6, 4 \texttimes{} l 0- 5 and 1 \texttimes{} 10- 4 ( D cm ) - 1, respectively. The finding of the metastable crystalline Li2SiS3 and the deduction of its chain structure provided a better idea of the local chain structure of the glassy Li2SiS3.},
  file = {/Users/shyue/Zotero/storage/SL3IKS7V/1990 - Ahn, Huggins - Materials Research Bulletin.pdf},
  journal = {Materials Research Bulletin},
  number = {3}
}

@article{ahnSynthesisLithiumConductivities1989,
  title = {Synthesis and Lithium Conductivities of {{Li2SiS3}} and {{Li4SiS4}}},
  author = {Ahn, Byung Tae and Huggins, Robert A.},
  year = {1989},
  month = jul,
  volume = {24},
  pages = {889--897},
  issn = {00255408},
  doi = {10.1016/0025-5408(89)90053-6},
  abstract = {The compositions in the Li-Si-S system were synthesized by using pyrolitic graphite-coated silica ampoules. Two ternary compounds, Li2SiS 3 and Li4SiS 4, were identified and their powder x-ray diffraction data were reporte.d for the first time. Li{$\sim$}SiS3had a = 6.735 A, b \textendash{} 11.664 A, and c = 5.926 A, with a space grouo Cmc21, while LinSiS 4 had a = 13.735 A, b = 7.769 /{$\sim$}, and c = 6.147 7k, with a space group Pnma. The lithium conductivities of Li2SiSa and Li4SiS 4 at room temperature were 2 xl0 -6 and 5 xl0 8 (fLcm) -1, respectively. Their ionic conduction behaviors were discussed based on their crystal structures deduced here.},
  file = {/Users/shyue/Zotero/storage/4QXGR4ME/1989 - Ahn, Huggins - Materials Research Bulletin.pdf},
  journal = {Materials Research Bulletin},
  number = {7}
}

@article{aitkenAtomisticModelingNanoscale2019,
  title = {Atomistic Modeling of Nanoscale Plasticity in High-Entropy Alloys},
  author = {Aitken, Zachary H. and Sorkin, Viacheslav and Zhang, Yong-Wei},
  year = {2019},
  month = may,
  volume = {34},
  pages = {1509--1532},
  issn = {0884-2914, 2044-5326},
  doi = {10.1557/jmr.2019.50},
  abstract = {Abstract                                                                                ,              Lattice structures, defect structures, and deformation mechanisms of high-entropy alloys (HEAs) have been studied using atomistic simulations to explain their remarkable mechanical properties. These atomistic simulation techniques, such as first-principles calculations and molecular dynamics allow atomistic-level resolution of structure, defect configuration, and energetics. Following the structure\textendash property paradigm, such understandings can be useful for guiding the design of high-performance HEAs. Although there have been a number of atomistic studies on HEAs, there is no comprehensive review on the state-of-the-art techniques and results of atomistic simulations of HEAs. This article is intended to fill the gap, providing an overview of the state-of-the-art atomistic simulations on HEAs. In particular, we discuss how atomistic simulations can elucidate the nanoscale mechanisms of plasticity underlying the outstanding properties of HEAs, and further present a list of interesting problems for forthcoming atomistic simulations of HEAs.},
  file = {/Users/shyue/Zotero/storage/J2FKRVLY/Aitken et al. - 2019 - Atomistic modeling of nanoscale plasticity in high.pdf},
  journal = {Journal of Materials Research},
  language = {en},
  number = {9}
}

@article{akimotoSynthesisStructureRefinement1998,
  title = {Synthesis and {{Structure Refinement}} of {{LiCoO2 Single Crystals}}},
  author = {Akimoto, Junji and Gotoh, Yoshito and Oosawa, Yoshinao},
  year = {1998},
  month = nov,
  volume = {141},
  pages = {298--302},
  issn = {00224596},
  doi = {10.1006/jssc.1998.7966},
  file = {/Users/shyue/Zotero/storage/M385PXF4/1998 - Akimoto, Gotoh, Oosawa - Journal of Solid State Chemistry.pdf},
  journal = {Journal of Solid State Chemistry},
  number = {1}
}

@article{al-qawasmehLi14P2O3N6andLi7PN4Computational2017,
  title = {{{Li14P2O3N6and Li7PN4}}: {{Computational}} Study of Two Nitrogen Rich Crystalline {{LiPON}} Electrolyte Materials},
  author = {{Al-Qawasmeh}, Ahmad and Holzwarth, N. A.W.},
  year = {2017},
  volume = {364},
  pages = {410--419},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2017.08.025},
  abstract = {Two lithium oxonitridophosphate materials are computationally examined and found to be promising solid electrolytes for possible use in all solid-state batteries having metallic Li anodes \textendash{} Li14P2O3N6and Li7PN4. The first principles simulations are in good agreement with the structural analyses reported in the literature for these materials and the computed total energies indicate that both materials are stable with respect to decomposition into binary and ternary products. The computational results suggest that both materials are likely to form metastable interfaces with Li metal. The simulations also find both materials to have Li ion migration activation energies comparable or smaller than those of related Li ion electrolyte materials. Specifically, for Li7PN4, the experimentally measured activation energy can be explained by the migration of a Li ion vacancy stabilized by a small number of O2-ions substituting for N3-ions. For Li14P2O3N6, the activation energy for Li ion migration has not yet been experimentally measured, but simulations predict it to be smaller than that measured for Li7PN4.},
  file = {/Users/shyue/Zotero/storage/VDVD7QMA/2017 - Al-Qawasmeh, Holzwarth - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {First principles calculations,Li ion batteries,Solid electrolytes}
}

@article{albertiMadelungEnergiesCation1978,
  title = {Madelung Energies and Cation Distributions in Olivine-Type Structures},
  author = {Alberti, A. and Vezzalini, G.},
  year = {1978},
  volume = {147},
  pages = {167--175},
  issn = {1433-7266},
  file = {/Users/shyue/Zotero/storage/DT3VKYXJ/1978 - Alberti, Vezzalini - Zeitschrift fur Kristallographie.pdf},
  journal = {Zeitschrift f\$\textbackslash backslash\$\$\textbackslash backslash\$"ur Kristallographie},
  number = {3-4}
}

@article{albertusIdentifyingCapacityLimitations2011,
  title = {Identifying {{Capacity Limitations}} in the {{Li}}/{{Oxygen Battery Using Experiments}} and {{Modeling}}},
  shorttitle = {J. {{Electrochem}}. {{Soc}}.},
  author = {Albertus, Paul and Girishkumar, G. and McCloskey, Bryan and {Sanchez-Carrera}, Roel S. and Kozinsky, Boris and Christensen, Jake and Luntz, a. C. and {S{\'a}nchez-Carrera}, Roel S.},
  year = {2011},
  month = mar,
  volume = {158},
  pages = {A343--A351},
  issn = {00134651},
  doi = {10.1149/1.3527055},
  abstract = {TheLi/oxygen battery may achieve a high practical specific energy asits theoretical specific energy is 11,400 Wh/kg Li assuming Li2O2 isthe product. To help understand the physics of the Li/oxygenbattery we present the first physics-based model that incorporates themajor thermodynamic, transport, and kinetic processes. We obtain a goodmatch between porous-electrode experiments and simulations by using an empiricalfit to the resistance of the discharge products (which includecarbonates and oxides when using carbonate solvents) as a functionof thickness that is obtained from flat-electrode experiments. The experimentsand model indicate that the discharge products are electronically resistive,limiting their thickness to tens of nanometers and their volumefraction in one of our discharged porous electrodes to afew percent. Flat-electrode experiments, where pore clogging is impossible, showpassivation similar to porous-electrode experiments and allow us to concludethat electrical passivation is the dominant capacity-limiting mechanism in ourcells. Although in carbonate solvents Li2O2 is not the dominantdischarge product, we argue that the implications of this model,(i.e., electrical passivation by the discharge products limits the capacity)also apply if Li2O2 is the discharge product, as itis an intrinsic electronic insulator. \textcopyright 2011 The Electrochemical Society},
  file = {/Users/shyue/Zotero/storage/MITGR52D/2011 - Albertus et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  keywords = {electric resistance,electrodes,lithium compounds,passivation,porous materials,secondary cells},
  number = {3}
}

@article{albrechtInitioCalculationExcitonic1998,
  title = {Ab {{Initio Calculation}} of {{Excitonic Effects}} in the {{Optical Spectra}} of {{Semiconductors}}},
  author = {Albrecht, Stefan and Reining, Lucia and Del Sole, Rodolfo and Onida, Giovanni},
  year = {1998},
  month = may,
  volume = {80},
  pages = {4510--4513},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.80.4510},
  abstract = {An ab initio approach to the calculation of excitonic effects in the optical absorption spectra of semiconductors and insulators is formulated. It starts from a quasiparticle bandstructure calculation and is based on the relevant Bethe\textendash Salpeter equation. An application to bulk silicon shows a substantial improvement with respect to previous calculations in the description of the experimental spectrum, for both peak positions and lineshape.},
  file = {/Users/shyue/Zotero/storage/HBEZE2U8/1998 - Albrecht et al. - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {20},
  pmid = {73632900038}
}

@article{alcantaraNegativeElectrodesLithium2002,
  title = {Negative {{Electrodes}} for {{Lithium}}- and {{Sodium}}-{{Ion Batteries Obtained}} by {{Heat}}-{{Treatment}} of {{Petroleum Cokes}} below 1000\textdegree{{C}}},
  author = {Alc{\'a}ntara, R. and Jim{\'e}nez Mateos, J. M. and Tirado, J. L.},
  year = {2002},
  volume = {149},
  pages = {A201},
  issn = {00134651},
  doi = {10.1149/1.1431963},
  abstract = {Two petroleum cokes heat-treated at different temperatures are used to prepare suitable electrode materials for both lithium- and sodium-ion batteries. A combined mass spectrometry-Fourier transform infrared study allows us to detect a significant content in linear-chain hydrocarbons, which gives an extra contribution to the irreversible reaction with the alkali metals. Thus, lowtemperature treated samples have low efficiencies, although their working voltages are sufficiently high that lithium metal deposition is not a problem under normal operating conditions. For sodium cells, low-temperature cokes decrease their capacity in increasing temperature, resulting from the lack of true intercalation in the graphitic materials. Capacities higher than 100 mAh/g reported in sodium cells using these soft carbon electrodes.},
  file = {/Users/shyue/Zotero/storage/FKG4QUKZ/2002 - Alcántara, Jiménez Mateos, Tirado - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {2}
}

@article{alcantaraNiCoSpinelFirst2002,
  title = {{{NiCo}} 2 {{O}} 4 {{Spinel}}: {{First Report}} on a {{Transition Metal Oxide}} for the {{Negative Electrode}} of {{Sodium}}-{{Ion Batteries}}},
  author = {Alc{\'a}ntara, R. and Jaraba, M. and Lavela, P. and Tirado, J. L.},
  year = {2002},
  month = jul,
  volume = {14},
  pages = {2847--2848},
  issn = {0897-4756},
  doi = {10.1021/cm025556v},
  journal = {Chemistry of Materials},
  number = {7}
}

@article{alemiDeepVariationalInformation2016,
  title = {Deep {{Variational Information Bottleneck}}},
  author = {Alemi, Alexander A. and Fischer, Ian and Dillon, Joshua V. and Murphy, Kevin},
  year = {2016},
  pages = {1--19},
  abstract = {We present a variational approximation to the information bottleneck of Tishby et al. (1999). This variational approach allows us to parameterize the information bottleneck model using a neural network and leverage the reparameterization trick for efficient training. We call this method "Deep Variational Information Bottleneck", or Deep VIB. We show that models trained with the VIB objective outperform those that are trained with other forms of regularization, in terms of generalization performance and robustness to adversarial attack.},
  file = {/Users/shyue/Zotero/storage/CAJLTGD8/2016 - Alemi et al. - Unknown.pdf}
}

@article{alexandrovActinideDioxidesWater2011,
  title = {Actinide {{Dioxides}} in {{Water}}: {{Interactions}} at the {{Interface}}},
  author = {Alexandrov, Vitaly and Shvareva, Tatiana Y. and Hayun, Shmuel and Asta, Mark and Navrotsky, Alexandra},
  year = {2011},
  month = dec,
  volume = {2},
  pages = {3130--3134},
  doi = {10.1021/jz201458x},
  journal = {The Journal of Physical Chemistry Letters},
  number = {24}
}

@article{alexandrovaDivideandConquerChemicalBonding2017,
  title = {Divide-and-{{Conquer Chemical Bonding Models}} for {{Materials}}: {{A Tool}} for {{Materials Design}} at the {{Electronic Level}}},
  author = {Alexandrova, Anastassia N.},
  year = {2017},
  month = oct,
  volume = {29},
  pages = {8555--8565},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.7b03138},
  file = {/Users/shyue/Zotero/storage/YLRYAMIR/2017 - Alexandrova - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {20}
}

@article{alexandrovCarrierDensityCollapse1999,
  title = {Carrier {{Density Collapse}} and {{Colossal Magnetoresistance}} in {{Doped Manganites}}},
  author = {Alexandrov, A. and Bratkovsky, A.},
  year = {1999},
  month = jan,
  volume = {82},
  pages = {141--144},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.82.141},
  abstract = {A novel ferromagnetic transition, accompanied by carrier density collapse, is found in doped chargetransfer insulators with strong electron-phonon coupling. The transition is driven by an exchange interaction of polaronic carriers with localized spins; the strength of the interaction determines whether the transition is first or second order. A giant drop in the number of current carriers during the transition, which is a consequence of bound pair formation in the paramagnetic phase close to the transition, is extremely sensitive to an external magnetic field. This carrier density collapse describes the resistivity peak and the colossal magnetoresistance of doped manganites.},
  file = {/Users/shyue/Zotero/storage/IY4R5C9V/1999 - Alexandrov, Bratkovsky - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {1}
}

@article{alfePHONProgramCalculate2009,
  title = {{{PHON}}: {{A}} Program to Calculate Phonons Using the Small Displacement Method},
  author = {Alf{\`e}, Dario},
  year = {2009},
  month = dec,
  volume = {180},
  pages = {2622--2633},
  issn = {00104655},
  doi = {10.1016/j.cpc.2009.03.010},
  abstract = {The program phon calculates force constant matrices and phonon frequencies in crystals. From the frequencies it also calculates various thermodynamic quantities, like the Helmholtz free energy, the entropy, the specific heat and the internal energy of the harmonic crystal. The procedure is based on the small displacement method, and can be used in combination with any program capable to calculate forces on the atoms of the crystal. In order to examine the usability of the method, I present here two examples: metallic Al and insulating MgO. The phonons of these two materials are calculated using density functional theory. The small displacement method results are compared with those obtained using the linear response method. In the case of Al the method provides accurate phonon frequencies everywhere in the Brillouin Zone (BZ). In the case of MgO the longitudinal branch of the optical phonons near the centre of the BZ is incorrectly described as degenerate with the two transverse branches, because the non-analytical part of the dynamical matrix is ignored here; however, thermodynamic properties like the Helmholtz free are essentially unaffected.},
  journal = {Computer Physics Communications},
  number = {12}
}

@article{alfredssonElectronicStructureAntiferromagnetic2004,
  title = {Electronic Structure of the Antiferromagnetic {{B1}}-Structured {{FeO}}},
  author = {Alfredsson, M. and David Price, G. and Catlow, C. and Parker, S. and Orlando, R. and Brodholt, J.},
  year = {2004},
  month = oct,
  volume = {70},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.70.165111},
  file = {/Users/shyue/Zotero/storage/9KQLZVNP/2004 - Alfredsson et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {16}
}

@article{alkauskasBandOffsetsSemiconductorOxide2008,
  title = {Band {{Offsets}} at {{Semiconductor}}-{{Oxide Interfaces}} from {{Hybrid Density}}-{{Functional Calculations}}},
  shorttitle = {Phys. {{Rev}}. {{Lett}}.},
  author = {Alkauskas, Audrius and Broqvist, Peter and Devynck, Fabien and Pasquarello, Alfredo},
  year = {2008},
  month = sep,
  volume = {101},
  pages = {106802},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.101.106802},
  abstract = {Band offsets at semiconductor-oxide interfaces are determined through a scheme based on hybrid density functionals, which incorporate a fraction {$\alpha$} of Hartree-Fock exchange. For each bulk component, the fraction {$\alpha$} is tuned to reproduce the experimental band gap, and the conduction and valence band edges are then located with respect to a reference level. The lineup of the bulk reference levels is determined through an interface calculation, and shown to be almost independent of the fraction {$\alpha$}. Application of this scheme to the Si-SiO2, SiC-SiO2, and Si-HfO2 interfaces yields excellent agreement with experiment.},
  file = {/Users/shyue/Zotero/storage/945CK58P/2008 - Shaltaf et al. - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {10}
}

@article{alkauskasFirstPrinciplesCalculationsLuminescence2012,
  title = {First-{{Principles Calculations}} of {{Luminescence Spectrum Line Shapes}} for {{Defects}} in {{Semiconductors}}: {{The Example}} of {{GaN}} and {{ZnO}}},
  author = {Alkauskas, Audrius and Lyons, John L. and Steiauf, Daniel and {Van de Walle}, Chris G.},
  year = {2012},
  month = dec,
  volume = {109},
  pages = {267401},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.109.267401},
  file = {/Users/shyue/Zotero/storage/IJ3V49MC/2012 - Alkauskas et al. - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {26}
}

@article{allenCambridgeStructuralDatabase2002,
  title = {The {{Cambridge Structural Database}}: {{A}} Quarter of a Million Crystal Structures and Rising},
  author = {Allen, Frank H.},
  year = {2002},
  month = may,
  volume = {58},
  pages = {380--388},
  issn = {01087681},
  doi = {10.1107/S0108768102003890},
  abstract = {The Cambridge Structural Database (CSD) now contains data for more than a quarter of a million small-molecule crystal structures. The information content of the CSD, together with methods for data acquisition, processing and validation, are summarized, with particular emphasis on the chemical information added by CSD editors. Nearly 80\% of new structural data arrives electronically, mostly in CIF format, and the CCDC acts as the official crystal structure data depository for 51 major journals. The CCDC now maintains both a CIF archive (more than 73,000 CIFs dating from 1996), as well as the distributed binary CSD archive; the availability of data in both archives is discussed. A statistical survey of the CSD is also presented and projections concerning future accession rates indicate that the CSD will contain at least 500,000 crystal structures by the year 2010.},
  file = {/Users/shyue/Zotero/storage/MD9BG757/2002 - Allen - Acta Crystallographica Section B Structural Science.pdf},
  journal = {Acta Crystallographica Section B: Structural Science},
  number = {3 PART 1},
  pmid = {12037359}
}

@book{allenComputerSimulationLiquids,
  title = {Computer {{Simulation}} of {{Liquids}}},
  author = {Allen, M. P. and Tildesley, D. J.},
  isbn = {978-0-19-855645-9},
  keywords = {0198556454,3D graphics \& modelling,Applications of Computing,Chemical \& Biochemical,Computer Simulation of Liquids (Oxford Science Pub,Condensed matter physics (liquid state \& solid sta,D. J. Tildesley,Europe - Ireland,History,History: World,Ireland,M. P. Allen,Oxford University Press,Physical chemistry,Science \& Mathematics: Textbooks \& Study Guides,Science/Mathematics,Technology \& Engineering / Chemical \& Biochemical,Technology \& Industrial Arts,Thermodynamics \& statistical physics}
}

@article{allendorfTwoStepWaterSplitting2008,
  title = {Two-{{Step Water Splitting Using Mixed}}-{{Metal Ferrites}}: {{Thermodynamic Analysis}} and {{Characterization}} of {{Synthesized Materials}}},
  author = {Allendorf, Mark D. and Diver, Richard B. and Siegel, Nathan P. and Miller, James E.},
  year = {2008},
  month = nov,
  volume = {22},
  pages = {4115--4124},
  issn = {0887-0624},
  doi = {10.1021/ef8005004},
  abstract = {We report a comprehensive thermodynamic analysis of thermal oxidation-reduction cycles for producing hydrogen that use metal ferrites with the spinel structure (MFe2O4; M ) Fe, Co, Ni, and Zn) as the redox material. Solution phases (both solid and liquid) were included in the calculations as well as the expected line compounds. Omitting solution phases, whose existence is experimentally well-documented, has a very significant impact upon the results of the calculations. Thermodynamic modeling of the three important material-related aspects of the process was performed, including synthesis of the ferrite materials from bulk oxides, thermal reduction at high temperatures, and reoxidation by reaction with steam. An experimental investigation of the NixFe3-xO4 system was performed to provide compositional data for comparison to model predictions. The results indicate that the Fe/Ni ratio, thermal reduction reaction kinetics, and the specifics of the cooling process affect the composition of the synthesized material. In particular, the presence of oxygen in the atmosphere during the cooling period following calcination substantially alters the sample composition. Predicted compositions following thermal reduction indicate that the stabilities are Fe3O4 \textbackslash textgreater CoFe2O4 {$\sim$} NiFe2O4 \textbackslash textgreater ZnFe2O4 and that the zinc-substituted ferrite is less desirable for solar hydrogen generation because of the high vapor pressure of zinc. Finally, modeling of the water oxidation step shows that efficient reoxidation to the original ferrite is thermodynamically feasible in all cases. We conclude that the temperature history and level of background O2 present will affect both the phase purity of the initially formed material and the stability of the composition over the course of thermal cycling.},
  journal = {Energy \& Fuels},
  number = {6}
}

@article{allenEffectSubstitutionTa2012,
  title = {Effect of Substitution ({{Ta}}, {{Al}}, {{Ga}}) on the Conductivity of {{Li 7La 3Zr 2O}} 12},
  author = {Allen, J. L. and Wolfenstine, J. and Rangasamy, E. and Sakamoto, J.},
  year = {2012},
  volume = {206},
  pages = {315--319},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2012.01.131},
  abstract = {Cubic garnets of composition Li 6.75La 3Zr 1.75Ta 0.25O 12, Li 6.15La 3Zr 1.75Ta 0.25Al 0.2O 12, and Li 6.15La 3Zr 1.75Ta 0.25Ga 0.2O 12 were prepared from a co-precipitated precursor and consolidated by hot-pressing to a relative density of ???96-98\%. The total Li-ion conductivities at 298 K and activation energies (in parentheses) of Li 6.75La 3Zr 1.75Ta 0.25O 12, Li 6.15La 3Zr 1.75Ta 0.25Al 0.2O 12 and Li 6.15La 3Zr 1.75Ta 0.25Ga 0.2O 12 were 0.87 mS cm -1 (0.22 eV), 0.37 mS cm -1 (0.30 eV) and 0.41 mS cm -1 (0.27 eV), respectively. The above results suggest that cubic stabilizing substitutions outside of the Li-ion sub-lattice are preferable to obtain faster Li-ion conductivity.},
  file = {/Users/shyue/Zotero/storage/SEJXD97L/2012 - Allen et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {Cubic,Garnet,Hot-pressing,Ionic conductivity,Li,Ta}
}

@article{alpenIonicConductivityLi14ZnGeO41978,
  title = {Ionic-{{Conductivity}} of {{Li14Zn}}({{GeO4}})4 ({{LISICON}})},
  author = {Alpen, UV and Bell, MF and Wichelhaus, W and Cheung, KY and Dudley, GJ},
  year = {1978},
  volume = {23},
  pages = {1395--1397},
  issn = {0013-4686},
  file = {/Users/shyue/Zotero/storage/JE9GWMS7/1978 - Alpen et al. - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta},
  number = {12}
}

@article{amachraaPredictingThermalQuenching2020,
  title = {Predicting {{Thermal Quenching}} in {{Inorganic Phosphors}}},
  author = {Amachraa, Mahdi and Wang, Zhenbin and Chen, Chi and Hariyani, Shruti and Tang, Hanmei and Brgoch, Jakoah and Ong, Shyue Ping},
  year = {2020},
  month = jul,
  volume = {32},
  pages = {6256--6265},
  issn = {0897-4756, 1520-5002},
  doi = {10.1021/acs.chemmater.0c02231},
  abstract = {Phosphor-converted light emitting diodes (LEDs) are a highly efficient form of solid-state lighting. A key performance metric of a phosphor is its thermal quenching (TQ), which is the percentage loss of emission at elevated temperatures during operation. In this work, we unify the two prevailing theoriesthe crossover and thermal ionization mechanismsinto a single predictive model for TQ. Using ab initio molecular dynamics (AIMD) simulations, we demonstrate for the first time that TQ under the crossover mechanism is related to the local environment stability of the activator. Further, by accounting for the effect of the crystal field on the thermal ionization barrier, we show that a unified model can predict the experimental TQ in 29 known phosphors to within a root-mean-square error of {$\sim$}3.1-7.6\%. Finally, we propose an efficient topological approach to rapidly screen vast chemical spaces for the discovery of novel, thermally robust phosphors.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/RL2IIET8/Amachraa et al. - 2020 - Predicting Thermal Quenching in Inorganic Phosphor.pdf},
  journal = {Chemistry of Materials},
  keywords = {corresponding},
  language = {en},
  number = {14}
}

@article{amadonUnifiedEfficientTheory2018,
  title = {A Unified and Efficient Theory for the Structural Properties of Actinides and Phases of Plutonium},
  author = {Amadon, Bernard and Dorado, Boris},
  year = {2018},
  month = sep,
  volume = {30},
  pages = {405603},
  issn = {0953-8984},
  doi = {10.1088/1361-648X/aadc7a},
  abstract = {We show that a calculation using density functional theory (DFT) in the generalized gradient approximation (GGA) supplemented by an explicit Coulomb interaction term between correlated electrons (GGA+U), can accurately describe structural properties of (1) the room temperature phases of U, Np, Pu, Am and Cm, and (2) the {$\alpha$}, {$\beta$}, {$\gamma$}, {$\delta$} and {$\epsilon$} phases of plutonium, as does the combination of GGA with dynamical mean field theory (DMFT). It thus changes the view on the role of electronic interaction in these systems and opens the way to fast calculations of structural properties in actinides metallic system. We use ab initio values of effective Coulomb interactions and underline that Hund's exchange and spin\textendash orbit coupling are of utmost importance in these calculations. Secondly, we show that phonons properties in {$\delta$} plutonium are impacted by strong interactions. The GGA+DMFT results exhibits a lattice instability for the transverse (1 1 1) phonon mode. Moreover the amplitude of this lattice instability is consistent with the experimental temperature of stability of this phase. Our calculation thus shows that when the {$\delta$} phase is thermodynamically unstable (at 0 K), it is also dynamically unstable.},
  file = {/Users/shyue/Zotero/storage/MQBKMBRW/Amadon and Dorado - 2018 - A unified and efficient theory for the structural .pdf},
  journal = {Journal of Physics: Condensed Matter},
  language = {en},
  number = {40}
}

@article{amadorHighPressurePolymorphs2009,
  title = {High Pressure Polymorphs of {{LiCoPO4}} and {{LiCoAsO4}}},
  author = {Amador, U. and {Gallardo-Amores}, J.M. and Heymann, G. and Huppertz, H. and Mor{\'a}n, E. and {Arroyo-de Dompablo}, M. Elena},
  year = {2009},
  volume = {11},
  pages = {343--348},
  issn = {12932558},
  doi = {10.1016/j.solidstatesciences.2008.09.012},
  file = {/Users/shyue/Zotero/storage/Q9ENZUG7/2009 - Amador et al. - Solid State Sciences.pdf},
  journal = {Solid State Sciences},
  number = {2}
}

@article{amatucciCoOSubEnd1996,
  title = {{{CoO}}[Sub 2], {{The End Member}} of the {{Li}}[Sub x]{{CoO}}[Sub 2] {{Solid Solution}}},
  shorttitle = {J. {{Electrochem}}. {{Soc}}.},
  author = {Amatucci, G. G. and Tarascon, J. M. and Klein, L. C.},
  year = {1996},
  month = mar,
  volume = {143},
  pages = {1114--1123},
  issn = {00134651},
  doi = {10.1149/1.1836594},
  abstract = {WhileLiCoO2 has been widely studied in the past 15 yearsas a promising positive electrode material in lithium-ion batteries, suprisingly,many questions are still unanswered concerning the electrochemical characteristics ofthe lithium intercalation material. Among these is the existence ofan end member CoO2 phase on complete lithium deintercalation. Theuse of dry plastic lithium-ion battery technology has allowed theconstruction of an in situ x-ray diffraction cell which allowsstructural characterization of LixCoO2 at x values at and closeto 0 for the first time. Instead of the expecteddestruction of the core structure of LiCoO2 by a drasticincrease in structural disorder, an increase in crystallographic quality occurredas x approached 0. For the first time, the endmember CoO2 phase was isolated. This phase is a hexagonalsingle-layered phase (O1) believed to be isostructural with CdI2 andhas lattice parameters of a = 2.822 \textbackslash AA and c= 4.29 \textbackslash AA. The phase converted immediately back to athree-layer (O3) delithiated LixCoO2 type phase on lithium reinsertion. Electrochemicalstudies show that 95\% of lithium can be reinserted backinto the structure on complete delithiation and reversible cycling propertiesare maintained when cycled back to 4.2 V. \textcopyright 1996 The Electrochemical Society, Inc.},
  file = {/Users/shyue/Zotero/storage/MV567TBX/1996 - Amatucci, Tarascon, Klein - Journal of The Electrochemical Society.pdf;/Users/shyue/Zotero/storage/UARX755K/1996 - Amatucci, Tarascon, Klein - Journal of The Electrochemical Society(2).pdf},
  journal = {Journal of The Electrochemical Society},
  keywords = {bonds (chemical),cells (electric),cobalt compounds,crystallography,electrochemistry,intercalation compounds,lithium compounds,oxygen compounds},
  number = {3}
}

@article{amatucciInvestigationYttriumPolyvalent2001,
  title = {Investigation of {{Yttrium}} and {{Polyvalent Ion Intercalation}} into {{Nanocrystalline Vanadium Oxide}}},
  author = {Amatucci, G. G. and Badway, F. and Singhal, A. and Beaudoin, B. and Skandan, G. and Bowmer, T. and Plitz, I. and Pereira, N. and Chapman, T. and Jaworski, R.},
  year = {2001},
  volume = {148},
  pages = {A940},
  issn = {00134651},
  doi = {10.1149/1.1383777},
  abstract = {The electrochemical reactivity of cations such as Ca21, Mg21, and Y31 into crystalline V2O5 materials was investigated. The ionic diffusion constant of Li1 and Y31 into microcrystalline and nanocrystalline V2O5 was measured by the galvanostatic intermittent titration technique. The Y31 ion diffusion constant into a 500 nm crystalline V2O5 was found to be approximately two orders of magnitude lower than for the Li1 ion. In order to enable practical intercalation of Y31, a nanocrystalline V2O5 was fabricated through a combustion flame synthesis technique. For the first time, reversible electrochemical intercalation of Y31 into a host structure was shown to be feasible. An asymmetric hybrid cell configuration was utilized in order to provide a reversible counter electrode during intercalation. Preliminary data indicates Y31 can be reversibly intercalated into V2O5 with apparent gravimetric capacities exceeding that of Ca21, Mg21, or Li1 over the limited voltage range of 2.5 to 4.2 V (Li/Li1). The concept of polyvalent intercalation is discussed relative to intercalation, pseudocapacitance, apparent specific capacity, and practical energy storage systems.},
  file = {/Users/shyue/Zotero/storage/PT33B8NL/2001 - Amatucci et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {8}
}

@article{amineOlivineLiCoPOElectrode2000,
  title = {Olivine {{LiCoPO}} 4 as 4.8 {{V Electrode Material}} for {{Lithium Batteries}}},
  author = {Amine, K and Yasuda, H and Yamachi, M},
  year = {2000},
  volume = {3},
  pages = {178--179},
  file = {/Users/shyue/Zotero/storage/7DVTXLJ3/2000 - Amine, Yasuda, Yamachi - In Situ.pdf},
  journal = {In Situ},
  number = {4}
}

@article{amirProgressNonaqueousMagnesium2007,
  title = {Progress in Nonaqueous Magnesium Electrochemistry},
  author = {Amir, N. and Vestfrid, Y. and Chusid, O. and Aurbach, Doron and Gofer, Y.},
  year = {2007},
  month = dec,
  volume = {174},
  pages = {1234--1240},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2007.06.206},
  file = {/Users/shyue/Zotero/storage/RG42MEDV/2007 - Amir et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {insertion electrodes,ionic liquids,magnesium electrochemistry,rechargeable batteries},
  number = {2}
}

@article{amovilliUseInitioMethods2009,
  title = {Use of Ab Initio Methods to Classify Four Existing Energy Density Functionals According to Their Possible Variational Validity},
  author = {Amovilli, C. and March, N.H. and Bog{\'a}r, F. and G{\'a}l, T.},
  year = {2009},
  volume = {373},
  pages = {3158--3160},
  issn = {03759601},
  doi = {10.1016/j.physleta.2009.07.008},
  file = {/Users/shyue/Zotero/storage/QSFM2RUG/2009 - Amovilli et al. - Physics Letters A.pdf},
  journal = {Physics Letters A},
  keywords = {density functional theory},
  number = {35}
}

@book{Anaconda,
  title = {Anaconda}
}

@article{anantharamuluWiderangingReviewNasicon2011,
  title = {A Wide-Ranging Review on {{Nasicon}} Type Materials},
  author = {Anantharamulu, N. and Koteswara Rao, K. and Rambabu, G. and Vijaya Kumar, B. and Radha, Velchuri and Vithal, M.},
  year = {2011},
  month = feb,
  volume = {46},
  pages = {2821--2837},
  issn = {0022-2461},
  doi = {10.1007/s10853-011-5302-5},
  abstract = {Nasicons (sodium super ion conductors) are a class of solid electrolytes. Their structure, compositional diversity, evolution, and applications are reviewed. A wide range of materials is considered based on crystalline and glassy Nasicon compositions.},
  file = {/Users/shyue/Zotero/storage/PYE8T3YQ/2011 - Anantharamulu et al. - Journal of Materials Science.pdf},
  journal = {Journal of Materials Science},
  number = {9}
}

@article{andersonCatalyticConversionNitrogen2013,
  title = {Catalytic Conversion of Nitrogen to Ammonia by an Iron Model Complex.},
  author = {Anderson, John S and Rittle, Jonathan and Peters, Jonas C},
  year = {2013},
  month = sep,
  volume = {501},
  pages = {84--7},
  issn = {1476-4687},
  doi = {10.1038/nature12435},
  abstract = {The reduction of nitrogen (N2) to ammonia (NH3) is a requisite transformation for life. Although it is widely appreciated that the iron-rich cofactors of nitrogenase enzymes facilitate this transformation, how they do so remains poorly understood. A central element of debate has been the exact site or sites of N2 coordination and reduction. In synthetic inorganic chemistry, an early emphasis was placed on molybdenum because it was thought to be an essential element of nitrogenases and because it had been established that well-defined molybdenum model complexes could mediate the stoichiometric conversion of N2 to NH3 (ref. 9). This chemical transformation can be performed in a catalytic fashion by two well-defined molecular systems that feature molybdenum centres. However, it is now thought that iron is the only transition metal essential to all nitrogenases, and recent biochemical and spectroscopic data have implicated iron instead of molybdenum as the site of N2 binding in the FeMo-cofactor. Here we describe a tris(phosphine)borane-supported iron complex that catalyses the reduction of N2 to NH3 under mild conditions, and in which more than 40 per cent of the proton and reducing equivalents are delivered to N2. Our results indicate that a single iron site may be capable of stabilizing the various NxHy intermediates generated during catalytic NH3 formation. Geometric tunability at iron imparted by a flexible iron-boron interaction in our model system seems to be important for efficient catalysis. We propose that the interstitial carbon atom recently assigned in the nitrogenase cofactor may have a similar role, perhaps by enabling a single iron site to mediate the enzymatic catalysis through a flexible iron-carbon interaction.},
  file = {/Users/shyue/Zotero/storage/DYBRSQ2G/2013 - Anderson, Rittle, Peters - Nature.pdf},
  journal = {Nature},
  number = {7465},
  pmid = {24005414}
}

@article{andersonPredictingCrystalGrowth2017,
  title = {Predicting Crystal Growth via a Unified Kinetic Three-Dimensional Partition Model},
  author = {Anderson, Michael W. and {Gebbie-Rayet}, James T. and Hill, Adam R. and Farida, Nani and Attfield, Martin P. and Cubillas, Pablo and Blatov, Vladislav A. and Proserpio, Davide M. and Akporiaye, Duncan and Arstad, Bj{\o}rnar and Gale, Julian D.},
  year = {2017},
  volume = {544},
  pages = {456--459},
  issn = {0028-0836},
  doi = {10.1038/nature21684},
  abstract = {Understanding and predicting crystal growth is fundamental to the control of functionality in modern materials. Despite investigations for more than one hundred years 1\textendash 5 , it is only recently that the molecular intricacies of these processes have been revealed by scanning probe microscopy 6\textendash 8 . To organize and understand this large amount of new information, new rules for crystal growth need to be developed and tested. However, because of the complexity and variety of different crystal systems, attempts to understand crystal growth in detail have so far relied on developing models that are usually applicable to only one system 9\textendash 11 . Such models cannot be used to achieve the wide scope of understanding that is required to create a unified model across crystal types and crystal structures. Here we describe a general approach to understanding and, in theory, predicting the growth of a wide range of crystal types, including the incorporation of defect structures, by simultaneous molecular-scale simulation of crystal habit and surface topology using a unified kinetic three-dimensional partition model. This entails dividing the structure into `natural tiles' or Voronoi polyhedra that are metastable and, consequently, temporally persistent. As such, these units are then suitable for re-construction of the crystal via a Monte Carlo algorithm. We demonstrate our approach by predicting the crystal growth of a diverse set of crystal types, including zeolites, metal\textendash organic frameworks, calcite, urea and l-cystine.},
  file = {/Users/shyue/Zotero/storage/WFFBJDA2/2017 - Anderson et al. - Nature.pdf},
  journal = {Nature},
  number = {7651}
}

@article{andersonSETIHomeExperiment2002,
  title = {{{SETI}}@home: An Experiment in Public-Resource Computing},
  author = {Anderson, David P. and Cobb, Jeff and Korpela, Eric and Lebofsky, Matt and Werthimer, Dan},
  year = {2002},
  month = nov,
  volume = {45},
  pages = {56--61},
  issn = {00010782},
  doi = {10.1145/581571.581573},
  journal = {Communications of the ACM},
  number = {11}
}

@article{andersonWorkFunctionLithium1949,
  title = {The {{Work Function}} of {{Lithium}}},
  author = {Anderson, Paul},
  year = {1949},
  month = apr,
  volume = {75},
  pages = {1205--1207},
  issn = {0031-899X},
  doi = {10.1103/PhysRev.75.1205},
  journal = {Physical Review},
  number = {8}
}

@book{anderssonLithiumExtractionInsertion2000,
  title = {Lithium Extraction/Insertion in {{LiFePO4}}: An {{X}}-Ray Diffraction and {{M\"ossbauer}} Spectroscopy Study},
  author = {Andersson, A},
  year = {2000},
  volume = {130},
  doi = {10.1016/S0167-2738(00)00311-8},
  abstract = {The extraction and insertion of lithium in solid-state synthesized LiFePO4 has been followed by in situ X-ray diffraction and M\"ossbauer spectroscopy in `coffee-bag' cells of type {$\langle$}Li-metal | liq. el. | LiFePO4{$\rangle$} during the first cycle. Two-phase Rietveld refinement of the X-ray diffractograms gives the triphylite (LiFePO4) to heterosite (FePO4) phase-ratios as charging and discharging of the cell proceeds. The Fe3+/Fe2+ ratios at each step, as measured by M\"ossbauer spectroscopy and X-ray diffraction, were in good general agreement with the amount of lithium calculated from the charge passed through the cell; there was, however, a slight tendency for the M\"ossbauer technique to record a higher concentration of the oxidized phase. The possible existence of a thin interface region at the phase boundary is discussed.},
  file = {/Users/shyue/Zotero/storage/UANNQMIB/2000 - Andersson - Solid State Ionics.pdf},
  isbn = {0167-2738},
  keywords = {lithium iron phosphates,lithium-polymer battery,mossbauer,spectroscopy,xrd}
}

@article{anderssonThermalStabilityLiFePO2000,
  title = {Thermal {{Stability}} of {{LiFePO}}[Sub 4]-{{Based Cathodes}}},
  shorttitle = {Electrochem. {{Solid}}-{{State Lett}}.},
  author = {Andersson, Anna S. and Thomas, John O. and Kalska, Beata and Haggstrom, Lennart},
  year = {2000},
  month = feb,
  volume = {3},
  pages = {66--68},
  abstract = {Thecapacity and cyclability of solid-state synthesized LiFePO4-based laminate cells oftype Li | liq. el. | LiFePO4` have been studied at 23, 40, and 60\textdegree C.Larger capacities were obtained for cells cycled at the elevatedtemperatures. No evidence was found of potentially troublesome reactions betweenthe different components of the cells under charged and dischargedconditions up to 85\textdegree C. Remanant X-ray diffraction peaks were observedfrom the delithiated FePO4/heterosite phase for cells cycled at ambienttemperature. M\"ossbauer spectroscopy showed different residual amounts of Fe3+ atthe different temperatures: 22, 7, and 8\% at 23, 40,and 60\textdegree C, respectively. The amount of residual Fe3+ was thuslargest for cells cycled at room temperature, suggesting that slowkinetics hinder effective lithium insertion. \textcopyright 2000 The Electrochemical Society},
  file = {/Users/shyue/Zotero/storage/GZKUAQJC/2000 - Andersson et al. - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {2}
}

@article{andoElectrochemicalReductionAnion2014,
  title = {Electrochemical Reduction of an Anion for Ionic-Liquidmolecules on a Lithium Electrode Studied by First-Principlescalculations},
  author = {Ando, Yasunobu and Kawamura, Yoshiumi and Ikeshoji, Tamio and Otani, Minoru},
  year = {2014},
  month = aug,
  issn = {00092614},
  doi = {10.1016/j.cplett.2014.08.028},
  file = {/Users/shyue/Zotero/storage/VFZDUFKB/2014 - Ando et al. - Chemical Physics Letters.pdf},
  journal = {Chemical Physics Letters}
}

@article{andoElectronicEnergyCalculation2009,
  title = {Electronic Energy Calculation in Three Models of ({{La}},{{Li}}){{Ti2O6}} Ionic Conductor with Vacancies},
  author = {Ando, A. and Nomoto, K. and Nakagawa, H. and Inoue, N.},
  year = {2009},
  month = may,
  volume = {15},
  pages = {651--653},
  issn = {0947-7047},
  doi = {10.1007/s11581-009-0344-2},
  abstract = {The electronic energy calculation using the linear-muffin-tin-orbital method is performed to study the property of Li ion diffusion in La4/3 - yLi3yTi2O6 (y = 0.21) with vacancies. The total electronic energy of three models, LiTi2O6, LaLiTi2O6, and La2LiTi4O12 shows the stable position of Li ions strongly dependent on each model, suggesting that the stable position and the activation energy change with the existence of vacancy.},
  file = {/Users/shyue/Zotero/storage/B6BFEVJZ/2009 - Ando et al. - Ionics.pdf},
  journal = {Ionics},
  keywords = {electronic energy,lithium ionic conductors,vacancies},
  number = {5}
}

@article{andreiPossibleApproachesImproving2010,
  title = {Some {{Possible Approaches}} for {{Improving}} the {{Energy Density}} of {{Li}}-{{Air Batteries}}},
  author = {Andrei, P and Zheng, J P and Hendrickson, M and Plichta, E J},
  year = {2010},
  volume = {157},
  pages = {A1287--A1295},
  doi = {10.1149/1.3486114},
  file = {/Users/shyue/Zotero/storage/Y84ZEY5C/2010 - Andrei et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {12}
}

@article{andreussiTransportPropertiesRoomtemperature2012,
  title = {Transport Properties of Room-Temperature Ionic Liquids from Classical Molecular Dynamics.},
  author = {Andreussi, Oliviero and Marzari, Nicola},
  year = {2012},
  month = jul,
  volume = {137},
  pages = {044508},
  issn = {1089-7690},
  doi = {10.1063/1.4737388},
  abstract = {Room-temperature ionic liquids (RTILs) have attracted much attention in the scientific community in the past decade due their novel and highly customizable properties. Nonetheless, their high viscosities pose serious limitations to the use of RTILs in practical applications. To elucidate some of the physical aspects behind transport properties of RTILs, extensive classical molecular dynamics calculations are reported. Here, in particular, bulk viscosities and ionic conductivities of butyl-methyl-imidazole based RTILs are presented over a wide range of temperatures. The dependence of the properties of the liquids on simulation parameters, e.g., system-size effects or the choice of the interaction potential, is analyzed in detail.},
  file = {/Users/shyue/Zotero/storage/Q86QG8WZ/2012 - Andreussi, Marzari - The Journal of chemical physics.pdf},
  journal = {The Journal of chemical physics},
  number = {4},
  pmid = {22852632}
}

@article{andrewsArgonMatrixRaman2000,
  title = {Argon Matrix {{Raman}} Spectrum of {{Li0}} 20 {{Bonding}} in the {{M}} +02- Molecules and the Ionic Model},
  author = {Andrews, Lester and Smardzewski, Richard R},
  year = {2000},
  volume = {58},
  pages = {2258--2261},
  abstract = {The Raman spectrum of Li02 in argon matrices has been observed using 4880 A. excitation. The intrruonic (0-0)- mode was observed as a sharp intense band at 1097 em-I; the symmetric interionic (Li+-02-) mode was recorded as a weaker broad feature at 694 em-I. Oxygen-18 and lithium-6 substitution confirmed these vibrational assignments. The trend of increasing O2- vibrational frequency with increasing alkali atomic weight in the M+02- molecules is rationalized using the Rittner ionic model of polarizable ion pairs.},
  file = {/Users/shyue/Zotero/storage/TQHKS4KY/2000 - Andrews, Smardzewski - JOURNAL OF CHEMICAL PHYSICS.pdf},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  number = {6}
}

@article{andrewsInfraredSpectrumStructure1969,
  title = {Infrared {{Spectrum}}, {{Structure}}, {{Vibrational Potential Function}}, and {{Bonding}} in the {{Lithium Superoxide Molecule LiO2}}},
  author = {Andrews, Lester},
  year = {1969},
  volume = {50},
  pages = {4288},
  issn = {00219606},
  doi = {10.1063/1.1670893},
  file = {/Users/shyue/Zotero/storage/MNNZNKYZ/1969 - Andrews - The Journal of Chemical Physics.pdf},
  journal = {The Journal of Chemical Physics},
  number = {10}
}

@article{andrewsUltravioletAbsorptionStudies1976,
  title = {Ultraviolet {{Absorption Studies}} of the {{Alkali Metal Molecule Matrix Reaction Atom}}-{{Oxygen}}},
  author = {Andrews, Lester},
  year = {1976},
  volume = {61},
  pages = {337--345},
  abstract = {Alkali metal atoms were codeposited with oxygen at: high dilution in argon on a sapphire window cooled to 17 K. Ultraviolet spectra contained a medium intensity absorption near 250 nm which exhibited a long wavelength component between 269 and 275 nm for the heavier alkali metals. The 2.50 nm band arises from M+Oz- and is assigned to a K \textendash t Z* superoxide transition, and the absorption near 270 nm, which increased on sample warming, is attributed to M+Od-.},
  file = {/Users/shyue/Zotero/storage/AX2X9VAW/1976 - Andrews - Journal of Molecular Spectroscopy.pdf},
  journal = {Journal of Molecular Spectroscopy}
}

@article{andriasyanInfluenceAbsorptionExcitation1982,
  title = {Influence of the Absorption of the Excitation Energy from the {{4I13}}/2 Level of Erbium Ions on the Operation of {{Lu3Al5O12}}: {{Er}} Crystal Lasers},
  author = {Andriasyan, M A and Vardanyan, N V and Kostanyan, R B},
  year = {1982},
  volume = {12},
  pages = {804},
  issn = {0049-1748},
  journal = {Soviet Journal of Quantum Electronics},
  number = {6}
}

@article{angenendtIonicLiquidBased2011,
  title = {Ionic Liquid Based Lithium Battery Electrolytes: Charge Carriers and Interactions Derived by Density Functional Theory Calculations.},
  author = {Angenendt, Knut and Johansson, Patrik},
  year = {2011},
  month = jun,
  volume = {115},
  pages = {7808--13},
  issn = {1520-5207},
  doi = {10.1021/jp2036108},
  abstract = {The solvation of lithium salts in ionic liquids (ILs) leads to the creation of a lithium ion carrying species quite different from those found in traditional nonaqueous lithium battery electrolytes. The most striking differences are that these species are composed only of ions and in general negatively charged. In many IL-based electrolytes, the dominant species are triplets, and the charge, stability, and size of the triplets have a large impact on the total ion conductivity, the lithium ion mobility, and also the lithium ion delivery at the electrode. As an inherent advantage, the triplets can be altered by selecting lithium salts and ionic liquids with different anions. Thus, within certain limits, the lithium ion carrying species can even be tailored toward distinct important properties for battery application. Here, we show by DFT calculations that the resulting charge carrying species from combinations of ionic liquids and lithium salts and also some resulting electrolyte properties can be predicted.},
  file = {/Users/shyue/Zotero/storage/WUY9SSAU/2011 - Angenendt, Johansson - The journal of physical chemistry. B.pdf},
  journal = {The journal of physical chemistry. B},
  number = {24},
  pmid = {21591707}
}

@article{anisimovBandTheoryMott1991,
  title = {Band {{Theory And Mott Insulators}} - {{Hubbard}}-{{U Instead Of Stoner}}-{{I}}},
  author = {Anisimov, V I and Zaanen, J and Andersen, O K},
  year = {1991},
  volume = {44},
  pages = {943--954},
  file = {/Users/shyue/Zotero/storage/U9RAEL4Q/1991 - Anisimov, Zaanen, Andersen - Physical Review B.pdf},
  journal = {Physical Review B}
}

@article{anisimovDensityFunctionalTheoryNio1993,
  title = {Density-{{Functional Theory And Nio Photoemission Spectra}}},
  author = {Anisimov, V I and Solovyev, I V and Korotin, M A and Czyzyk, M T and Sawatzky, G A},
  year = {1993},
  volume = {48},
  pages = {16929--16934},
  file = {/Users/shyue/Zotero/storage/CWRRPXNV/1993 - Anisimov et al. - Physical Review B.pdf},
  journal = {Physical Review B}
}

@article{anisimovFirstprinciplesCalculationsElectronic1997,
  title = {First-Principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: {{The LDA}}+{{U}} Method},
  author = {Anisimov, V I and Aryasetiawan, F. and Lichtenstein, A I},
  year = {1997},
  volume = {9},
  pages = {767--808},
  file = {/Users/shyue/Zotero/storage/MMLPE3AW/1997 - Anisimov, Aryasetiawan, Lichtenstein - J. Phys. Condens. Matter.pdf},
  journal = {J. Phys.: Condens. Matter}
}

@article{anthonyAnionEffectsGas2005,
  title = {Anion Effects on Gas Solubility in Ionic Liquids.},
  author = {Anthony, Jennifer L and Anderson, Jessica L and Maginn, Edward J and Brennecke, Joan F},
  year = {2005},
  month = apr,
  volume = {109},
  pages = {6366--74},
  issn = {1520-6106},
  doi = {10.1021/jp046404l},
  abstract = {This work presents the results of solubility measurements for a series of gases in 1-n-butyl-3-methyl imidazolium tetrafluoroborate and 1-n-butyl-3-methyl imidazolium bis(trifluoromethylsulfonyl) imide. The gases considered include benzene, carbon dioxide, nitrous oxide, ethylene, ethane, oxygen, and carbon monoxide. Carbon dioxide and oxygen solubilities are also reported in methyl-tributylammonium bis(trifluoromethylsulfonyl) imide, butyl-methyl pyrrolidinium bis(trifluoromethylsulfonyl) imide, and tri-isobutyl-methyl phosphonium p-toluenesulfonate. We report the associated Henry's constants and enthalpies and entropies of absorption. In general, benzene, followed by carbon dioxide and nitrous oxide, have the highest solubilities and strongest interactions with the ionic liquids, followed by ethylene and ethane. Oxygen had very low solubilities and weak interactions. Carbon monoxide had a solubility below the detection limit of our apparatus. Ionic liquids with the bis(trifluoromethylsulfonyl) imide anion had the largest affinity for CO(2), regardless of whether the cation was imidazolium, pyrrolidinium, or tetraalkylammonium. These results suggest that the nature of the anion has the most significant influence on the gas solubilities.},
  file = {/Users/shyue/Zotero/storage/BVINF58R/2005 - Anthony et al. - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  number = {13},
  pmid = {16851709}
}

@article{anurovaAnalysisMigrationPaths2008,
  title = {An Analysis of Migration Paths of {{Li}}+ Cations in Ternary Oxygen-Containing Compounds {{Li}} p {{X}} q {{O}} r},
  author = {a. Anurova, N. and a. Blatov, V. and Ilyushin, G. D. and a. Blatova, O. and {Ivanov-Shitz}, a. K. and Dem'yanets, L. N.},
  year = {2008},
  month = nov,
  volume = {53},
  pages = {930--936},
  issn = {1063-7745},
  doi = {10.1134/S1063774508060047},
  file = {/Users/shyue/Zotero/storage/SVVXG3AH/2008 - Anurova et al. - Crystallography Reports.pdf},
  journal = {Crystallography Reports},
  number = {6}
}

@article{anurovaMigrationMapsLi2008,
  title = {Migration Maps of {{Li}}+ Cations in Oxygen-Containing Compounds},
  author = {Anurova, N and Blatov, V and Ilyushin, G and Blatova, O and Ivanovschitz, A and Demyanets, L},
  year = {2008},
  month = dec,
  volume = {179},
  pages = {2248--2254},
  issn = {01672738},
  doi = {10.1016/j.ssi.2008.08.001},
  abstract = {A new method for studying cages and channels in crystal structures is implemented into the program package TOPOS. The method is based on the concept of Voronoi\textendash Dirichlet partition of crystal space. All X-ray investigated ternary and quaternary lithium-containing inorganic compounds (822 compounds LiaXbOz and 1349 compounds LiaX1bX2cOz, where X, X1 and X2 are any chemical elements) are analyzed and the dimensionality of channel systems, providing transport of lithium ions, is determined. For all compounds the migration maps (conduction patterns) characterizing the conduction channel systems of dimensions 1, 2 or 3, are constructed. We have found the coordinates of lithium atoms as centres of the cages obtained, and the coordinates fit the experimental data accurate to 0.6 \textbackslash AAV . Totally, 277 compounds with infinite systems of conduction channels are invented. Out of them, 251 compounds (126 structural types) were mentioned in the literature as solid electrolytes, the other 26 (24 structural types) can be considered as potential ionic conductors with 1D (for 16 types), 2D (for 2 types) or 3D (for 6 types) conductivity.},
  file = {/Users/shyue/Zotero/storage/C3Q9VRDG/2008 - Anurova et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  number = {39}
}

@article{aonoIonicConductivityLithium1989,
  title = {Ionic {{Conductivity}} of the {{Lithium Titanium Phosphate}} ({{Lil}}+{{xMxTi2}}-x({{PO4}})3, {{M}}={{Al}}, {{Sc}}, {{Y}}, and {{La}}) {{Systems}}},
  author = {Aono, Hiromichi and Sugimoto, Eisuke and Sadaoka, Yoshihiko and Imanaka, Nobuhito and Adachi, Gin-ya},
  year = {1989},
  volume = {136},
  pages = {590--591},
  file = {/Users/shyue/Zotero/storage/YYAJX7X4/1989 - Aono et al. - J. Electroche. Soc.pdf},
  journal = {J. Electroche. Soc.}
}

@article{apostolovaSynthesisInvestigationElectrolytic2000,
  title = {Synthesis and Investigation of Electrolytic Sodium-Vanadium Oxide Compounds for Cathodes of Lithium Batteries: {{The}} Production of Compounds with Stable Initial Characteristics},
  author = {Apostolova, R. D. and Shembel', E. M. and Nagirnyi, V. M.},
  year = {2000},
  month = jan,
  volume = {36},
  pages = {36--42},
  issn = {1023-1935},
  doi = {10.1007/BF02757793},
  abstract = {Heterogeneous vanadium oxide compounds are produced by electrolyzing a vanadyl sulfate solution containing sodium ions. Limiting technological parameters ensuring the synthesis of electrolytic products with stable initial electrochemical characteristics are found. As sodium ions enhance adhesion of electrolytic deposits to the substrate, these can be used in the thin-layer cathodes of lithium batteries without inert additives, along with the composite electrodes containing such additives. The deposits' electrochemical properties depend on the content of sodium ions in the electrolyte and the subsequent thermal treatment. Specific discharge capacity of such deposits may reach 320 A h kg-I when discharged to 2.0 V at 100 I.tA cm -2.},
  journal = {Russian Journal of Electrochemistry},
  number = {1}
}

@article{appapillaiMicrostructureLiCoOAlPO2007,
  title = {Microstructure of {{LiCoO}} 2 with and without ``{{AlPO}} 4 '' {{Nanoparticle Coating}}: {{Combined STEM}} and {{XPS Studies}}},
  author = {Appapillai, Anjuli T. and Mansour, Azzam N. and Cho, Jaephil and {Shao-Horn}, Yang},
  year = {2007},
  month = nov,
  volume = {19},
  pages = {5748--5757},
  issn = {0897-4756},
  doi = {10.1021/cm0715390},
  file = {/Users/shyue/Zotero/storage/3QSLXMNF/2007 - Appapillai et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {23}
}

@article{appelFrontiersOpportunitiesChallenges2013,
  title = {Frontiers, {{Opportunities}}, and {{Challenges}} in {{Biochemical}} and {{Chemical Catalysis}} of {{CO2 Fixation}}.},
  author = {Appel, Aaron M and Bercaw, John E and Bocarsly, Andrew B and Dobbek, Holger and Dubois, Daniel L and Dupuis, Michel and Ferry, James G and Fujita, Etsuko and Hille, Russ and a Kenis, Paul J and a Kerfeld, Cheryl and Morris, Robert H and Peden, Charles H F and Portis, Archie R and Ragsdale, Stephen W and Rauchfuss, Thomas B and Reek, Joost N H and Seefeldt, Lance C and Thauer, Rudolf K and Waldrop, Grover L},
  year = {2013},
  month = jun,
  issn = {1520-6890},
  doi = {10.1021/cr300463y},
  file = {/Users/shyue/Zotero/storage/K2NSVFSK/2013 - Appel et al. - Chemical reviews.pdf},
  journal = {Chemical reviews},
  pmid = {23767781}
}

@article{appetecchiEffectAlkylGroup2009,
  title = {Effect of the Alkyl Group on the Synthesis and the Electrochemical Properties of {{N}}-Alkyl-{{N}}-Methyl-Pyrrolidinium Bis(Trifluoromethanesulfonyl)Imide Ionic Liquids},
  author = {Appetecchi, Giovanni B and Montanino, Maria and Zane, Daniela and Carewska, Maria and Alessandrini, Fabrizio and Passerini, Stefano},
  year = {2009},
  volume = {54},
  pages = {1325--1332},
  doi = {10.1016/j.electacta.2008.09.011},
  file = {/Users/shyue/Zotero/storage/YMXPNU9K/2009 - Appetecchi et al. - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta},
  keywords = {bis,imide,n-alkyl-n-methylpyrrolidinium,tri uoromethanesulfonyl}
}

@article{appetecchiLithiumInsertionGraphite2009,
  title = {Lithium Insertion in Graphite from Ternary Ionic Liquid-Lithium Salt Electrolytes {{I}}. {{Electrochemical}} Characterization of the Electrolytes},
  author = {Appetecchi, Giovanni B. and Montanino, Maria and Balducci, Andrea and Lux, Simon F. and Winterb, Martin and Passerini, Stefano},
  year = {2009},
  month = jul,
  volume = {192},
  pages = {599--605},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2008.12.095},
  file = {/Users/shyue/Zotero/storage/VN7P2USK/2009 - Appetecchi et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {bis,imide,n-alkyl-n-methylpyrrolidinium,tri uoromethansulfonyl},
  number = {2}
}

@article{arbiDependenceIonicConductivity2002,
  title = {Dependence of {{Ionic Conductivity}} on {{Composition}} of {{Fast Ionic Conductors Li1}}+{{xTi2}}-{{xAlx}}({{PO4}})3, 0 \textbackslash textless x \textbackslash textless 0.7. {{A Parallel NMR}} and {{Electric Impedance Study}}},
  author = {Arbi, K and Mandal, S and Rojo, J M and Sanz, J},
  year = {2002},
  volume = {14},
  pages = {1091--1097},
  abstract = {Materials with nominal compositions Li1+xTi2-xAlx(PO4)3, 0 e x e 0.7, have been prepared and studied with X-ray diffraction (XRD), nuclear magnetic resonance (NMR), and electrical impedance techniques. Substitution of Ti4+ by Al3+ reduces the unit cell dimensions of the NASICON framework but enhances the grain interior conductivity. The overall conductivity is dominated by the grain boundary composition. Detection of new broad peaks in the 31P and 27Al MAS NMR spectra supports the formation of an amorphous Li-conducting phase that accounts for the increase observed in the overall conductivity. In samples with x \textbackslash textgreater 0.5, crystallization of Li4P2O7 as a segregated phase is accompanied by the appearance of a new electrical response. In these samples, a decrease in overall conductivity, associated with a modification of the amorphous phase, is also observed.},
  file = {/Users/shyue/Zotero/storage/VP5IXPGG/2002 - Arbi et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {20}
}

@article{arbiLiMobilityNasicontype2011,
  title = {Li Mobility in {{Nasicon}}-Type Materials {{LiM}}(2)({{PO}}(4))(3), {{M}} = {{Ge}}, {{Ti}}, {{Sn}}, {{Zr}} and {{Hf}}, Followed by (7){{Li NMR}} Spectroscopy.},
  author = {Arbi, K and a Par{\'i}s, M and Sanz, J},
  year = {2011},
  month = sep,
  volume = {2},
  pages = {10195--10202},
  issn = {1477-9234},
  doi = {10.1039/c1dt10516g},
  abstract = {Lithium mobility in LiM(2)(PO(4))(3) compounds, M = Ge and Sn, has been investigated by (7)Li Nuclear Magnetic Resonance (NMR) spectroscopy, and deduced information compared with that reported previously in Ti, Zr and Hf members of the series in the temperature range 100-500 K. From the analysis of (7)Li NMR quadrupole interactions (C(Q) and {$\eta$} parameters), spin-spin T(2)(-1) and spin-lattice T(1)(-1) relaxation rates, structural sites occupancy and mobility of lithium have been deduced. Below 250 K, Li ions are preferentially located at M(1) sites in rhombohedral phases, but occupy intermediate M(12) sites between M(1) and M(2) sites in triclinic ones. In high-temperature rhombohedral phases, a superionic state is achieved when residence times at M(1) and M(12) sites become similar and correlation effects on Li motion decrease. This state can be obtained by large order-disorder transformations in rhombohedral phases or by sharp first order transitions in triclinic ones. The presence of two relaxation mechanisms in T(1)(-1) plots of rhombohedral phases has been associated with departures of conductivity from the Arrhenius behavior. Long term mobility of lithium is discussed in terms of the cation vacancy distribution along conduction paths.},
  journal = {Dalton transactions (Cambridge, England : 2003)},
  number = {39},
  pmid = {21897945}
}

@article{arbiLiMobilityTriclinic2002,
  title = {Li Mobility in Triclinic and Rhombohedral Phases of the {{Nasicon}}-Type Compound {{LiZr2}}({{PO4}})3 as Deduced from {{NMR}} Spectroscopy},
  author = {Arbi, K. and {Ayadi-Trabelsi}, M. and Sanz, J.},
  year = {2002},
  month = sep,
  volume = {12},
  pages = {2985--2990},
  issn = {09599428},
  doi = {10.1039/b203519g},
  file = {/Users/shyue/Zotero/storage/XM2UGF8R/2002 - Arbi, Ayadi-Trabelsi, Sanz - Journal of Materials Chemistry.pdf},
  journal = {Journal of Materials Chemistry},
  number = {10}
}

@article{arbiNonArrheniusConductivityFast2005,
  title = {Non-{{Arrhenius}} Conductivity in the Fast Lithium Conductor {{Li1}}.{{2Ti1}}.{{8Al0}}.2({{PO4}})3: {{A Li7 NMR}} and Electric Impedance Study},
  author = {Arbi, K. and Tabellout, M. and Lazarraga, M. and Rojo, J. and Sanz, J.},
  year = {2005},
  month = sep,
  volume = {72},
  pages = {1--8},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.72.094302},
  file = {/Users/shyue/Zotero/storage/KBKZZPY7/2005 - Arbi et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {9}
}

@article{argamanDensityFunctionalTheory2000,
  title = {Density Functional Theory: {{An}} Introduction},
  author = {Argaman, Nathan and Makov, Guy},
  year = {2000},
  volume = {68},
  pages = {69},
  issn = {00029505},
  doi = {10.1119/1.19375},
  file = {/Users/shyue/Zotero/storage/Y6UVF6TI/2000 - Argaman, Makov - American Journal of Physics.pdf},
  journal = {American Journal of Physics},
  number = {1}
}

@article{arifinInitioMolecularDynamics2015,
  title = {Ab {{Initio Molecular Dynamics Simulation}} of {{Ethylene Reaction}} on {{Nickel}} (111) {{Surface}}},
  author = {Arifin, Rizal and Shibuta, Yasushi and Shimamura, Kohei and Shimojo, Fuyuki and Yamaguchi, Shu},
  year = {2015},
  volume = {119},
  pages = {3210--3216},
  issn = {1932-7447},
  doi = {10.1021/jp512148b},
  file = {/Users/shyue/Zotero/storage/K8DSDBGP/2015 - Arifin et al. - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C},
  number = {6}
}

@article{armandBuildingBetterBatteries2008,
  title = {Building Better Batteries.},
  author = {Armand, M and Tarascon, J-M},
  year = {2008},
  month = feb,
  volume = {451},
  pages = {652--7},
  issn = {1476-4687},
  doi = {10.1038/451652a},
  file = {/Users/shyue/Zotero/storage/RUGJC6H9/2008 - Armand, Tarascon - Nature.pdf},
  journal = {Nature},
  keywords = {19th Century,20th Century,21st Century,Air,Automobiles,Automobiles: history,Bioelectric Energy Sources,Bioelectric Energy Sources: economics,Bioelectric Energy Sources: history,Bioelectric Energy Sources: trends,Biomass,Biomimetics,Cellular Phone,Cellular Phone: history,Conservation of Energy Resources,Conservation of Energy Resources: economics,Conservation of Energy Resources: history,Conservation of Energy Resources: methods,Conservation of Energy Resources: trends,Electrochemistry,Electrochemistry: economics,Electrochemistry: history,Electronics,Electronics: economics,Electronics: history,Electronics: trends,History,Lithium,Lithium: chemistry,Nanotechnology,Nanotechnology: trends,Oxygen,Oxygen: chemistry},
  number = {7},
  pmid = {18256660}
}

@article{armandComparativeComputationalInvestigation2011,
  title = {Comparative Computational Investigation of {{N}} and {{F}} Substituted Polyoxoanionic Compounds. {{The}} Case of {{Li2FeSiO4}} Electrode Material},
  author = {Armand, M. and Tarascon, J.-M. and {Arroyo-de Dompablo}, M.E.},
  year = {2011},
  issn = {1388-2481},
  doi = {10.1016/j.elecom.2011.06.027},
  file = {/Users/shyue/Zotero/storage/DT6XN3SE/2011 - Armand, Tarascon, Arroyo-de Dompablo - Electrochemistry Communications.pdf},
  journal = {Electrochemistry Communications}
}

@article{armandIonicliquidMaterialsElectrochemical2009,
  title = {Ionic-Liquid Materials for the Electrochemical Challenges of the Future},
  author = {Armand, Michel and Endres, Frank and MacFarlane, Douglas R. and Ohno, Hiroyuki and Scrosati, Bruno},
  year = {2009},
  volume = {8},
  pages = {621--629},
  issn = {1476-1122},
  doi = {10.1038/nmat2448},
  file = {/Users/shyue/Zotero/storage/4GLBLB8Y/2009 - Armand et al. - Nature Materials.pdf},
  journal = {Nature Materials},
  number = {8}
}

@article{armientoFunctionalDesignedInclude2005,
  title = {Functional Designed to Include Surface Effects in Self-Consistent Density Functional Theory},
  author = {Armiento, Rickard and Mattsson, A. E.},
  year = {2005},
  volume = {72},
  pages = {085108},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.72.085108},
  file = {/Users/shyue/Zotero/storage/T27GGLM9/2005 - Armiento, Mattsson - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {8}
}

@article{armstrongDemonstratingOxygenLoss2006,
  title = {Demonstrating Oxygen Loss and Associated Structural Reorganization in the Lithium Battery Cathode {{Li}}[{{Ni0}}.{{2Li0}}.{{2Mn0}}.6]{{O2}}.},
  author = {Armstrong, a Robert and Holzapfel, Michael and Nov{\'a}k, Petr and Johnson, Christopher S and Kang, Sun-Ho and Thackeray, Michael M and Bruce, Peter G},
  year = {2006},
  month = jul,
  volume = {128},
  pages = {8694--8},
  issn = {0002-7863},
  doi = {10.1021/ja062027+},
  abstract = {The cathode in rechargeable lithium-ion batteries operates by conventional intercalation; Li+ is extracted from LiCoO2 on charging accompanied by oxidation of Co3+ to Co4+; the process is reversed on discharge. In contrast, Li+ may be extracted from Mn4+-based solids, e.g., Li2MnO3, without oxidation of Mn4+. A mechanism involving simultaneous Li and O removal is often proposed. Here, we demonstrate directly, by in situ differential electrochemical mass spectrometry (DEMS), that O2 is evolved from such Mn4+ -containing compounds, Li[Ni(0.2)Li(0.2)Mn(0.6)]O2, on charging and using powder neutron diffraction show that O loss from the surface is accompanied by diffusion of transition metal ions from surface to bulk where they occupy vacancies created by Li removal. The composition of the compound moves toward MO(2). Understanding such unconventional Li extraction is important because Li-Mn-Ni-O compounds, irrespective of whether they contain Co, can, after O loss, store 200 mAhg(-1) of charge compared with 140 mAhg(-1) for LiCoO(2).},
  file = {/Users/shyue/Zotero/storage/XTSI6T5U/2006 - Armstrong et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {26},
  pmid = {16802836}
}

@article{armstrongLithiumCoordinationSites2010,
  title = {Lithium {{Coordination Sites}} in {{LixTiO2}} ({{B}}): {{A Structural}} and {{Computational Study}}},
  author = {Armstrong, A. Robert and Arrouvel, Corinne and Gentili, Valentina and Parker, Stephen C. and Islam, M. Saiful and Bruce, Peter G.},
  year = {2010},
  month = nov,
  volume = {22},
  pages = {6426--6432},
  issn = {0897-4756},
  doi = {10.1021/cm102589x},
  abstract = {A combination of powder neutron diffraction and computational methods, based on density functional theory (DFT), have been applied to study the evolution of structure with Li content for LixTiO2(B) in bulk and nanowire form. LixTiO2(B) is a promising anode material for rechargeable lithium batteries. Three structures were identified, Li0.25TiO2(B), Li0.5TiO2(B), and LixTiO2(B), where x corresponds to the maximum Li content, 0.8 (bulk) and 0.9 (nanowires). Together the techniques demonstrate that at low lithium concentration (up to 0.25) the square planar lithium site at the center of the b axis channel (C site) is preferentially occupied. At higher concentration, (Li0.5TiO2(B)) the C site becomes unfavorable and the 5-coordinate A1 site is occupied, whereas at the highest Li content, both A1 and a further 5-coordinate site, A2, are occupied equally.},
  file = {/Users/shyue/Zotero/storage/QV6ADM82/2010 - Armstrong et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {23}
}

@article{armstrongLithiumIntercalationProcess2011,
  title = {The Lithium Intercalation Process in the Low-Voltage Lithium Battery Anode {{Li}}(1+x){{V}}(1-x){{O}}(2).},
  author = {Armstrong, A. Robert and Lyness, Christopher and Panchmatia, Pooja M and Islam, M Saiful and Bruce, Peter G},
  year = {2011},
  month = feb,
  volume = {10},
  pages = {223--229},
  issn = {1476-1122},
  doi = {10.1038/nmat2967},
  abstract = {Lithium can be reversibly intercalated into layered Li(1+x)V(1-x)O(2) (LiCoO(2) structure) at {$\sim$}0.1 V, but only if x\textbackslash textgreater0. The low voltage combined with a higher density than graphite results in a higher theoretical volumetric energy density; important for future applications in portable electronics and electric vehicles. Here we investigate the crucial question, why Li cannot intercalate into LiVO(2) but Li-rich compositions switch on intercalation at an unprecedented low voltage for an oxide? We show that Li(+) intercalated into tetrahedral sites are energetically more stable for Li-rich compositions, as they share a face with Li(+) on the V site in the transition metal layers. Li incorporation triggers shearing of the oxide layers from cubic to hexagonal packing because the Li(2)VO(2) structure can accommodate two Li per formula unit in tetrahedral sites without face sharing. Such understanding is important for the future design and optimization of low-voltage intercalation anodes for lithium batteries.},
  file = {/Users/shyue/Zotero/storage/28F3LZME/2011 - Armstrong et al. - Nature materials.pdf},
  journal = {Nature materials},
  language = {en},
  number = {3},
  pmid = {21317903}
}

@article{armstrongLithiumIntercalationProcess2011a,
  title = {The Lithium Intercalation Process in the Low-Voltage Lithium Battery Anode {{Li}} 1+x {{V}} 1-x {{O}} 2},
  author = {Armstrong, A. Robert and Lyness, Christopher and Panchmatia, Pooja M. and Islam, M. Saiful and Bruce, Peter G.},
  year = {2011},
  month = mar,
  volume = {10},
  pages = {223--229},
  publisher = {{Nature Publishing Group}},
  issn = {1476-4660},
  doi = {10.1038/nmat2967},
  abstract = {Lithium can be reversibly intercalated into layered Li1+xV1-xO2 (LiCoO2 structure) at {$\sim$}0.1\,V, but only if x{$>$}0. The low voltage combined with a higher density than graphite results in a higher theoretical volumetric energy density; important for future applications in portable electronics and electric vehicles. Here we investigate the crucial question, why Li cannot intercalate into LiVO2 but Li-rich compositions switch on intercalation at an unprecedented low voltage for an oxide? We show that Li+ intercalated into tetrahedral sites are energetically more stable for Li-rich compositions, as they share a face with Li+ on the V site in the transition metal layers. Li incorporation triggers shearing of the oxide layers from cubic to hexagonal packing because the Li2VO2 structure can accommodate two Li per formula unit in tetrahedral sites without face sharing. Such understanding is important for the future design and optimization of low-voltage intercalation anodes for lithium batteries.},
  copyright = {2011 Nature Publishing Group},
  file = {/Users/shyue/Zotero/storage/5WSDN7S8/Armstrong et al. - 2011 - The lithium intercalation process in the low-volta.pdf;/Users/shyue/Zotero/storage/XA7Y2VFR/nmat2967.html},
  journal = {Nature Materials},
  language = {en},
  number = {3}
}

@article{armstrongTiO2NanowiresImproved2006,
  title = {{{TiO2}}({{B}}) Nanowires as an Improved Anode Material for Lithium-Ion Batteries Containing {{LiFePO4}} or {{LiNi0}}.{{5Mn}} 1.{{5O4}} Cathodes and a Polymer Electrolyte},
  author = {Armstrong, Graham and Armstrong, A. Robert and Bruce, Peter G. and Reale, Priscilla and Scrosati, Bruno},
  year = {2006},
  volume = {18},
  pages = {2597--2600},
  issn = {09359648},
  doi = {10.1002/adma.200601232},
  abstract = {Rechargeable lithium-ion batteries have been constructed with a TiO2(B) nanowire anode, a get electrolyte, and either a LiFePO4 or LiNi0.5Mn1.5O4 cathode. Cycling stability is very good as is rate capability (see figure), with 80\% of the low-rate capacity being retained at C/5.},
  journal = {Advanced Materials},
  number = {19}
}

@article{arnesonLithiationDelithiationProcesses2018,
  title = {Lithiation and {{Delithiation Processes}} in {{Lithium}}\textendash{{Sulfur Batteries}} from {{Ab Initio Molecular Dynamics Simulations}}},
  author = {Arneson, Claire and Wawrzyniakowski, Zachary D. and Postlewaite, Jack T. and Ma, Ying},
  year = {2018},
  month = apr,
  volume = {122},
  pages = {8769--8779},
  issn = {1932-7447},
  doi = {10.1021/acs.jpcc.8b00478},
  abstract = {Lithium\textendash sulfur (Li\textendash S) batteries are a promising alternative to the Li-ion technology due to their high theoretical capacity and low cost. Unlike intercalation compounds, the sulfur cathode undergoes a series of complex electrochemical reactions that give rise to substantial structural and morphological changes. Here, we report ab initio molecular dynamics simulations of the