text:
}}},
  author = {Kvashnin, Alexander G. and Tantardini, Christian and Zakaryan, Hayk A. and Kvashnina, Yulia A. and Oganov, Artem R.},
  year = {2020},
  month = aug,
  pages = {acs.chemmater.0c02440},
  issn = {0897-4756, 1520-5002},
  doi = {10.1021/acs.chemmater.0c02440},
  abstract = {Crystal structure prediction of new ternary compounds is challenging due to a very large chemical space with many possible compositions, few of which turn out to be stable. Using the evolutionary algorithm USPEX, here we predicted potentially superhard ternary compounds in the W-Mo-B system. Five new stable ternary compounds with various chemical compositions were predicted at different temperatures, and the composition-temperature phase diagrams were calculated. Electronic properties of the new compounds were studied in detail to find their correlation with the mechanical properties, crystal structure, and atomic composition (i.e., mass percentage of elements within the molecular formula).},
  file = {/Users/shyue/Zotero/storage/BK9R96YL/Kvashnin et al. - 2020 - Computational Search for New W–Mo–B Compounds.pdf},
  journal = {Chemistry of Materials},
  language = {en}
}

@article{kweonStructuralChemicalDynamical2017,
  title = {Structural, {{Chemical}}, and {{Dynamical Frustration}}: {{Origins}} of {{Superionic Conductivity}} in Closo-{{Borate Solid Electrolytes}}},
  author = {Kweon, Kyoung E. and Varley, Joel B. and Shea, Patrick and Adelstein, Nicole and Mehta, Prateek and Heo, Tae Wook and Udovic, Terrence J. and Stavila, Vitalie and Wood, Brandon C.},
  year = {2017},
  volume = {29},
  pages = {9142--9153},
  issn = {15205002},
  doi = {10.1021/acs.chemmater.7b02902},
  abstract = {Li 2 B 12 H 12 , Na 2 B 12 H 12 , and their closo-borate relatives exhibit unusually high ionic conductivity, making them attractive as a new class of candidate electrolytes in solid-state Li-and Na-ion batteries. However, further optimization of these materials requires a deeper understanding of the fundamental mechanisms underlying ultrafast ion conduction. To this end, we use ab initio molecular dynamics simulations and density-functional calculations to explore the motivations for cation diffusion. We find that superionic behavior in Li 2 B 12 H 12 and Na 2 B 12 H 12 results from a combination of key structural, chemical, and dynamical factors that introduce intrinsic frustration and disorder. A statistical metric is used to show that the structures exhibit a high density of accessible interstitial sites and site types, which correlates with the flatness of the energy landscape and the observed cation mobility. Furthermore, cations are found to dock to specific anion sites, leading to a competition between the geometric symmetry of the anion and the symmetry of the lattice itself, which can facilitate cation hopping. Finally, facile anion reorientations and other low-frequency thermal vibrations lead to fluctuations in the local potential that enhance cation mobility by creating a local driving force for hopping. We discuss the relevance of each factor for developing new ionic conductivity descriptors that can be used for discovery and optimization of closo-borate solid electrolytes, as well as superionic conductors more generally.},
  file = {/Users/shyue/Zotero/storage/WMN6MUAK/2017 - Kweon et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {21}
}

@article{laanaitXraydrivenReactionFront2015,
  title = {X-Ray-Driven Reaction Front Dynamics at Calcite-Water Interfaces},
  author = {Laanait, Nouamane and Callagon, Erika B R and Zhang, Zhan and Sturchio, Neil C and Lee, Sang Soo and Fenter, Paul},
  year = {2015},
  month = sep,
  volume = {349},
  pages = {1330--1334},
  issn = {0036-8075},
  doi = {10.1126/science.aab3272},
  file = {/Users/shyue/Zotero/storage/ZZGQ3FIN/2015 - Laanait et al. - Science.pdf},
  journal = {Science},
  number = {6254}
}

@article{lacivitaStructuralCompositionalFactors2018,
  title = {The Structural and Compositional Factors That Control the {{Li}}-Ion Conductivity in {{LiPON}} Electrolytes},
  author = {Lacivita, Valentina and Artrith, Nongnuch and Ceder, Gerbrand},
  year = {2018},
  pages = {acs.chemmater.8b02812},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.8b02812},
  file = {/Users/shyue/Zotero/storage/QEH6G952/2018 - Lacivita, Artrith, Ceder - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{lainoNewPiecePuzzle2012,
  title = {A New Piece in the Puzzle of Lithium/Air Batteries: Computational Study on the Chemical Stability of Propylene Carbonate in the Presence of Lithium Peroxide.},
  author = {Laino, Teodoro and Curioni, Alessandro},
  year = {2012},
  month = mar,
  volume = {18},
  pages = {3510--20},
  issn = {1521-3765},
  doi = {10.1002/chem.201103057},
  abstract = {The electrolyte role in non-aqueous lithium/air batteries is attracting a lot of attention in several research groups, because of its fundamental importance in producing the appropriate reversible electrochemical reduction. While recent published works identify the lithium superoxide as the main degrading agent for propylene carbonate (PC), there is no clear experimental evidence that the oxygen at the cathode interface layer does not reduce further to peroxide before reacting with PC. Here, we investigate the reactivity of lithium peroxide versus propylene carbonate and find that Li(2)O(2) irreversibly decomposes the carbonate solvent, leading to alkyl carbonates. We also show that, compared with a single Li(2)O(2) unit in PC, a crystalline surface of Li(2)O(2) exhibits an enhanced reactivity. Our findings support the possibility that in lithium/air cells, oxygen may still be reduced to peroxide, with the formation of solid Li(2)O(2), which degrades by decomposing PC.},
  file = {/Users/shyue/Zotero/storage/VHM9XUY4/2012 - Laino, Curioni - Chemistry (Weinheim an der Bergstrasse, Germany).pdf},
  journal = {Chemistry (Weinheim an der Bergstrasse, Germany)},
  number = {12},
  pmid = {22354790}
}

@article{lajmiReinvestigationBinaryDiagram2002,
  title = {Reinvestigation of the Binary Diagram {{Na3PO4}}\textendash{{FePO4}} and Crystal Structure of a New Iron Phosphate {{Na3Fe3}}({{PO4}})4},
  author = {Lajmi, B. and Hidouri, M. and Rzeigui, M. and Amara, M. Ben},
  year = {2002},
  month = dec,
  volume = {37},
  pages = {2407--2416},
  issn = {00255408},
  doi = {10.1016/S0025-5408(02)00940-6},
  abstract = {A new iron(III) phosphate Na3Fe3(PO4)4 has been synthesized and characterized. It decomposes before melting at 860\textdegree C into FePO4 and Na3Fe2(PO4)3. The structure of the compound was determined by single-crystal X-ray diffraction. The unit cell is monoclinic with the following parameters: a=19.601(8) \textbackslash AA, b=6.387(1) \textbackslash AA, c=10.575(6) \textbackslash AA and {$\beta$}=91.81(4)\textdegree; Z=4; space group: C2/c. Na3Fe3(PO4)4 exhibits a layered structure involving corner-linkage between FeO6 octahedra, and corner- and edge-sharing between FeO6 octahedra and PO4 tetrahedra. The Na+ cations occupying the interlayer space are six- and seven-fold coordinated by oxygen atoms. The relationship between the structure of Na3Fe3(PO4)4 and the previous reported hydrate K3Fe3(PO4)4{$\cdot$}H2O will be discussed.},
  file = {/Users/shyue/Zotero/storage/3UH7YCFZ/2002 - Lajmi et al. - Materials Research Bulletin.pdf},
  journal = {Materials Research Bulletin},
  keywords = {a,analysis,c,crystal structure,d,inorganic compounds,layered compound,thermal,x-ray diffraction},
  number = {15}
}

@article{laksEfficientClusterExpansion1992,
  title = {Efficient Cluster Expansion for Substitutional Systems},
  author = {Laks, David and Ferreira, L. and Froyen, Sverre and Zunger, Alex},
  year = {1992},
  month = nov,
  volume = {46},
  pages = {12587--12605},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.46.12587},
  file = {/Users/shyue/Zotero/storage/7CJAFVGN/1992 - Laks et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {19}
}

@article{lalereAllsolidStateNASICON2014,
  title = {An All-Solid State {{NASICON}} Sodium Battery Operating at 200 \textdegree{{C}}},
  author = {Lal{\`e}re, F. and Leriche, J.B. and Courty, M. and Boulineau, S. and Viallet, V. and Masquelier, C. and Seznec, V.},
  year = {2014},
  month = feb,
  volume = {247},
  pages = {975--980},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2013.09.051},
  abstract = {An all-solid state symmetric monolithic sodium ion battery operating at 200??C is described, using NASICON-type electrodes and electrolyte. Na 3V2(PO4)3 is used at both electrodes as the active material while Na3Zr2Si2PO 12 stands the role of the Na+ solid electrolyte. Both compositions present order-disorder phase transitions and present decent ionic conductivity properties, 1.5 ?? 10-3 S cm-1 and 1.9 ?? 10-4 S cm-1 at 200??C for Na3Zr 2Si2PO12 and Na3V 2(PO4)3, respectively. The full battery (560 ??m in thickness) was assembled in a 10??? single step by spark plasma sintering at 900??C. The electrochemical characteristics at high temperature (200??C) were evaluated thanks to a new experimental set-up. The battery operates at 1.8 V with 85\% of the theoretical capacity attained at C/10 with satisfactory capacity retention, for an overall energy density of 1.87 ?? 10-3 W h cm-2 and a capacity of 1.04 mA h cm-2. ?? 2013 Elsevier B.V. All rights reserved.},
  journal = {Journal of Power Sources},
  keywords = {Energy storage,NASICON,Sodium battery,Solid electrolytes}
}

@article{landisComputationalMaterialsRepository2012,
  title = {The {{Computational Materials Repository}}},
  author = {Landis, D D and Hummelsh{\o}j, J S and Nestorov, S and Greeley, J and Dulak, M. and Bligaard, T. and Norskov, J.K. and Jacobsen, K.W.},
  year = {2012},
  volume = {14},
  pages = {51--57},
  journal = {Computing in Science and Engineering}
}

@article{laneElectrochemicalReductionMechanisms2012,
  title = {Electrochemical Reduction Mechanisms and Stabilities of Some Cation Types Used in Ionic Liquids and Other Organic Salts},
  author = {Lane, George H.},
  year = {2012},
  month = nov,
  volume = {83},
  pages = {513--528},
  issn = {00134686},
  doi = {10.1016/j.electacta.2012.08.046},
  abstract = {This work presents the specific reduction reactions that may occur at the negative electrode whenever organic cations, particularly those used in ionic liquids, are used in an electrochemical application. The 1,3-dialkylimidazolium, 1,2,3-trialkylimidazolium, quaternary ammonium, morpholinium, sulfonium, phosphonium and pyridinium families of cations are covered in depth. Drawn from a review of the key literature, a range of mechanisms are presented, which will help the user of organic cations to predict reduction behaviour at the negative electrode, rationalise experimental observations and to design or choose salts that exhibit a desired electrochemical characteristic. The reduction potential of each cation type is also critically assessed. Although written primarily in the context of ionic liquids, the information presented in this work is relevant to any organic electrolyte system containing such cations.},
  file = {/Users/shyue/Zotero/storage/VSJIMBRH/2012 - Lane - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta}
}

@article{laneElectrochemistryLithiumIonic2010,
  title = {The Electrochemistry of Lithium in Ionic Liquid/Organic Diluent Mixtures},
  author = {Lane, George H. and Best, Adam S. and MacFarlane, Douglas R. and Forsyth, Maria and Bayley, Paul M. and Hollenkamp, Anthony F.},
  year = {2010},
  volume = {55},
  pages = {8947--8},
  abstract = {The electrochemistry of lithium is investigated in a number of electrolytes that consist of a lithium salt dissolved in a combined ionic liquid-organic diluent medium. We find that ethylene carbonate and vinylene carbonate improve electrochemical behaviour, while toluene and tetrahydrofuran are less promising.We also present insights into the electrode passivation caused by these diluents in an ionic liquid electrolyte during lithium cycling. We observe that during lithium cycling those electrolytes with carbonate based diluents are the most able to utilise their previously reported improved lithium ion diffusivities. Conversely, tetrahydrofuran, the most promising diluent of those studied in terms of its known ability to increase lithium ion diffusivity is found not to be as advantageous as a diluent. It appears that the poor electrochemical interfacial properties of the tetrahydrofuran electrolyte prevented the realisation of the benefits of the high solution lithium ion diffusivity.},
  file = {/Users/shyue/Zotero/storage/TI47YVEC/2010 - Lane et al. - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta},
  number = {28}
}

@book{langevinPhononsVibrationsMolecular2004,
  title = {Phonons and {{Vibrations}} in Molecular Crystals {{Mark JOHNSON Scientific Computing Institut Laue Langevin}}},
  author = {Langevin, Paul},
  year = {2004},
  publisher = {{Workshop on ab initio phonon calculations}},
  address = {{Cracow}},
  file = {/Users/shyue/Zotero/storage/B762TASR/2004 - Langevin - Computing.pdf},
  keywords = {phonon calculations presentations}
}

@article{langInvestigationEthersubstitutedQuaternary2007,
  title = {Investigation of Ether-Substituted Quaternary Ammonium Ionic Liquids},
  author = {Lang, CM and Kohl, PA},
  year = {2007},
  volume = {154},
  pages = {106--110},
  doi = {10.1149/1.2721778},
  file = {/Users/shyue/Zotero/storage/W5KCDVM9/2007 - Lang, Kohl - Journal of the Electrochemical Society.pdf},
  journal = {Journal of the Electrochemical Society},
  number = {6}
}

@article{langLithiumIonConduction2015,
  title = {Lithium {{Ion Conduction}} in {{LiTi}} 2 ({{PO}} 4 ) 3 and {{Related Compounds Based}} on the {{NASICON Structure}}: {{A First}}-{{Principles Study}}},
  author = {Lang, Britta and Ziebarth, Benedikt and Els{\"a}sser, Christian},
  year = {2015},
  month = jul,
  volume = {27},
  pages = {5040--5048},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b01582},
  journal = {Chemistry of Materials},
  number = {14}
}

@article{langnerTernaryOPVHigh2020,
  title = {Beyond {{Ternary OPV}}: {{High}}-{{Throughput Experimentation}} and {{Self}}-{{Driving Laboratories Optimize Multicomponent Systems}}},
  shorttitle = {Beyond {{Ternary OPV}}},
  author = {Langner, Stefan and H{\"a}se, Florian and Perea, Jos{\'e} Dar{\'i}o and Stubhan, Tobias and Hauch, Jens and Roch, Lo{\"i}c M. and Heumueller, Thomas and Aspuru-Guzik, Al{\'a}n and Brabec, Christoph J.},
  year = {2020},
  month = apr,
  volume = {32},
  pages = {1907801},
  issn = {0935-9648, 1521-4095},
  doi = {10.1002/adma.201907801},
  file = {/Users/shyue/Zotero/storage/IBT4XH7P/Langner et al. - 2020 - Beyond Ternary OPV High‐Throughput Experimentatio.pdf},
  journal = {Advanced Materials},
  language = {en},
  number = {14}
}

@article{langTheoryMetalSurfaces1971,
  title = {Theory of {{Metal Surfaces}}: {{Work Function}}},
  shorttitle = {Theory of {{Metal Surfaces}}},
  author = {Lang, N. D. and Kohn, W.},
  year = {1971},
  month = feb,
  volume = {3},
  pages = {1215--1223},
  issn = {0556-2805},
  doi = {10.1103/PhysRevB.3.1215},
  file = {/Users/shyue/Zotero/storage/QSTD39LM/Lang and Kohn - 1971 - Theory of Metal Surfaces Work Function.pdf},
  journal = {Physical Review B},
  language = {en},
  number = {4}
}

@article{lanySemiconductorThermochemistryDensity2008,
  title = {Semiconductor Thermochemistry in Density Functional Calculations},
  author = {Lany, Stephan},
  year = {2008},
  month = dec,
  volume = {78},
  pages = {245207},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.78.245207},
  abstract = {The local-density and generalized gradient approximations LDA and GGA to density functional theory DFT exhibit incomplete error cancellation when energy differences are taken between chemically dissimilar systems. This energy inconsistency is manifested, e.g., in the tendency to underestimate the heat enthalpy of formation of semiconducting and insulating compounds in LDA and, even more so, in GGA. Considering a set of 61 compounds that can be formed from 14 elements cations: Cu, Mg, Ca, Zn, Cd, Al, Ga, and In; anions: N, P,As, O, S, and Se, optimized elemental reference energies are determined by least-squares error minimization of an overdetermined set of linear equations. These elemental energies are ``optimally consistent'' with the DFT energies of the semiconductor compounds and imply corrections of up to 1 eV compared to the respective LDA or GGA energies. While these ``corrections'' are not to be understood to yield the correct absolute total energies of the elements, they are proposed to give appropriate bounds for the chemical potentials for thermodynamic processes in semiconductors and insulators, such as, e.g., defect formation, surface reconstruction, or catalytic processes. The present model allows to evaluate thermodynamic processes using DFT energy differences taken only between systems that are expected to show good error cancellation.},
  file = {/Users/shyue/Zotero/storage/3EDYXBJ6/2008 - Lany - Physical Review B.pdf},
  journal = {Physical Review B},
  keywords = {+U,DFT,phase stability DFT},
  number = {24}
}

@article{laoireElucidatingMechanismOxygen2009,
  title = {Elucidating the {{Mechanism}} of {{Oxygen Reduction}} for {{Lithium}}-{{Air Battery Applications}}},
  author = {Laoire, Cormac O. and Mukerjee, Sanjeev and Abraham, K. M. and Plichta, Edward J. and Hendrickson, Mary A.},
  year = {2009},
  month = nov,
  volume = {113},
  pages = {20127--20134},
  issn = {1932-7447},
  doi = {10.1021/jp908090s},
  file = {/Users/shyue/Zotero/storage/S4UQLCNV/2009 - Laoire et al. - Journal of Physical Chemistry C.pdf},
  journal = {Journal of Physical Chemistry C},
  number = {46}
}

@article{laoireInfluenceNonaqueousSolvents2010,
  title = {Influence of {{Nonaqueous Solvents}} on the {{Electrochemistry}} of {{Oxygen}} in the {{Rechargeable Lithium}}-{{Air Battery}}},
  author = {Laoire, Cormac O. and Mukerjee, Sanjeev and Abraham, K. M. and Plichta, Edward J. and Hendrickson, Mary A.},
  year = {2010},
  month = may,
  volume = {114},
  pages = {9178--9186},
  issn = {1932-7447},
  doi = {10.1021/jp102019y},
  file = {/Users/shyue/Zotero/storage/RUIT5IZF/2010 - Laoire et al. - Journal of Physical Chemistry C.pdf},
  journal = {Journal of Physical Chemistry C},
  number = {19}
}

@article{larsonFoldingHomeGenome,
  title = {Folding @ {{Home}} and {{Genome}} @ {{Home}} : {{Using}} Distributed Computing to Tackle Previously Intractable Problems in Computational Biology},
  author = {Larson, Stefan M and Snow, Christopher D and Shirts, Michael and Pande, Vijay S}
}

@article{larssonElectronTransportCondensedMatter1986,
  title = {Electron-{{Transport In Condensed Matter}} - {{A Novel}}-{{Approach Using Quantum Chemical Methods}}},
  author = {Larsson, Sven},
  year = {1986},
  volume = {30},
  pages = {31--49},
  issn = {0020-7608},
  file = {/Users/shyue/Zotero/storage/LMYDH6LM/1986 - Larsson - International Journal of Quantum Chemistry.pdf},
  journal = {International Journal of Quantum Chemistry},
  number = {1}
}

@article{larssonInitioStudyLiion2006,
  title = {An Ab Initio Study of the {{Li}}-Ion Battery Cathode Material {{Li2FeSiO4}}},
  author = {Larsson, P and Ahuja, R and Nyten, A and Thomas, J},
  year = {2006},
  month = may,
  volume = {8},
  pages = {797--800},
  issn = {13882481},
  doi = {10.1016/j.elecom.2006.03.012},
  abstract = {A density functional theory (DFT) calculation is reported for the novel Li-ion battery cathode material lithium iron silicate (Li2Fe- SiO4) and for three possible Li arrangements in the delithiated structure (LiFeSiO4). Relevant battery-related properties have been derived: average voltage (2.77 V vs. Li/Li+), energy density (1200 Wh/l) and specific energy (440 Wh/kg). Lattice constants and atomic fractional coordinates are also given for each case. The calculated values are in good agreement with recent experimental values (A. Nyte\textasciiacute n, A. Abouimrane, M. Armand, T. Gustafsson, J.O. Thomas, Electrochem. Commun., 7 (2005) 156). Voltages were calculated (again vs. Li/Li+) for the three different Li arrangements in LiFeSiO4; these differed by 0.22 V \textendash{} a difference which could perhaps be related to the experimentally observed 0.30 V drop in voltage between the first and subsequent charge cycles.},
  file = {/Users/shyue/Zotero/storage/DWTM2NG2/2006 - Larsson et al. - Electrochemistry Communications.pdf},
  journal = {Electrochemistry Communications},
  keywords = {cathode material,density functional theory,li 2 fesio 4,li-ion battery,lithium iron silicate},
  number = {5}
}

@article{laubachChangesCrystalElectronic2009,
  title = {Changes in the Crystal and Electronic Structure of {{LiCoO2}} and {{LiNiO2}} upon {{Li}} Intercalation and De-Intercalation},
  author = {Laubach, Sonja and Laubach, Stefan and Schmidt, Peter C. and Ensling, David and Schmid, Stefan and Jaegermann, Wolfram and {Thi{\textbackslash}s sen}, Andreas and Nikolowski, Kristian and Ehrenberge, Helmut},
  year = {2009},
  volume = {11},
  pages = {3728--3289},
  doi = {10.1039/b905911n},
  file = {/Users/shyue/Zotero/storage/UNQB46FA/2009 - Laubach et al. - Physical Chemistry Chemical Physics.pdf},
  journal = {Physical Chemistry Chemical Physics}
}

@article{lawNaMnSiOAttractive2017,
  title = {Na 2 {{MnSiO}} 4 as an Attractive High Capacity Cathode Material for Sodium-Ion Battery},
  author = {Law, Markas and Ramar, Vishwanathan and Balaya, Palani},
  year = {2017},
  month = aug,
  volume = {359},
  pages = {277--284},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2017.05.069},
  file = {/Users/shyue/Zotero/storage/9FPE45K2/2017 - Law, Ramar, Balaya - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {sodium manganese silicate}
}

@article{lazzeriImpactElectronelectronCorrelation2008,
  title = {Impact of the Electron-Electron Correlation on Phonon Dispersion: {{Failure}} of {{LDA}} and {{GGA DFT}} Functionals in Graphene and Graphite},
  author = {Lazzeri, Michele and Attaccalite, Claudio and Wirtz, Ludger and Mauri, Francesco},
  year = {2008},
  month = aug,
  volume = {78},
  pages = {081406},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.78.081406},
  file = {/Users/shyue/Zotero/storage/5ZLT7J58/2008 - Lazzeri et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {8}
}

@article{leanoDisentanglingRedEmission2018,
  title = {Disentangling {{Red Emission}} and {{Compensatory Defects}} in {{Sr}}[{{LiAl}} 3 {{N}} 4 ]:{{Ce}} 3+ {{Phosphor}}},
  author = {Lea{\~n}o, Julius L. and Lazarowska, Agata and Mahlik, Sebastian and Grinberg, Marek and Sheu, Hwo-Shuenn and Liu, Ru-Shi},
  year = {2018},
  month = jul,
  pages = {acs.chemmater.8b01561},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.8b01561},
  journal = {Chemistry of Materials}
}

@article{lebedevInitioCalculationsPhonon2009,
  title = {Ab Initio Calculations of Phonon Spectra in {{ATiO3}} Perovskite Crystals ({{A}} = {{Ca}}, {{Sr}}, {{Ba}}, {{Ra}}, {{Cd}}, {{Zn}}, {{Mg}}, {{Ge}}, {{Sn}}, {{Pb}})},
  author = {Lebedev, a. I.},
  year = {2009},
  month = feb,
  volume = {51},
  pages = {362--372},
  issn = {1063-7834},
  doi = {10.1134/S1063783409020279},
  file = {/Users/shyue/Zotero/storage/W7ASNIZ4/2009 - Lebedev - Physics of the Solid State.pdf},
  journal = {Physics of the Solid State},
  number = {2}
}

@article{leblebiciFacetdependentPhotovoltaicEfficiency2016,
  title = {Facet-Dependent Photovoltaic Efficiency Variations in Single Grains of Hybrid Halide Perovskite},
  author = {Leblebici, Sibel Y. and Leppert, Linn and Li, Yanbo and {Reyes-Lillo}, Sebastian E. and Wickenburg, Sebastian and Wong, Ed and Lee, Jiye and Melli, Mauro and Ziegler, Dominik and Angell, Daniel K. and Ogletree, D. Frank and Ashby, Paul D. and Toma, Francesca M. and Neaton, Jeffrey B. and Sharp, Ian D. and {Weber-Bargioni}, Alexander and Burschka, J. and Eperon, G. E. and Burlakov, V. M. and Docampo, P. and Goriely, A. and Snaith, H. J. and Li, Y. and Noh, J. H. and Im, S. H. and Heo, J. H. and Mandal, T. N. and Seok, S. I. and Tanaka, K. and Hao, F. and Stoumpos, C. C. and Chang, R. P. H. and Kanatzidis, M. G. and Sum, T. C. and Mathews, N. and Tan, Z.-K. and Kazim, S. and Nazeeruddin, M. K. and Gr{\"a}tzel, M. and Ahmad, S. and Li, G. and Xing, G. and Hu, X. and Stranks, S. D. and Xing, G. and Dong, Q. and Wehrenfennig, C. and Eperon, G. E. and Johnston, M. B. and Snaith, H. J. and Herz, L. M. and Oga, H. and Saeki, A. and Ogomi, Y. and Hayase, S. and Seki, S. and Edri, E. and Bergmann, V. W. and Yun, J. S. and DeQuilettes, D. W. and Bischak, C. G. and Sanehira, E. M. and Precht, J. T. and Luther, J. M. and Ginsberg, N. S. and Tress, W. and Ballif, C. and Moutinho, H. R. and {Al-Jassim}, M. M. and {Visoly-Fisher}, I. and Cohen, S. R. and Gartsman, K. and Ruzin, A. and Cahen, D. and Groves, C. and Reid, O. G. and Ginger, D. S. and Chen, B. and Nie, W. and Abass, A. and Gestel, D. V. and Wichelen, K. V. and Maes, B. and Burgelman, M. and Williams, S. T. and Tidhar, Y. and Yu, H. and Noel, N. K. and Guerrero, A. and {Juarez-Perez}, E. J. and Bisquert, J. and {Mora-Sero}, I. and {Garcia-Belmonte}, G. and Ball, J. M. and Lee, M. M. and Hey, A. and Snaith, H. J. and Yuan, Y. and Eames, C. and Leguy, A. M. A. and Coll, M. and She, L. and Liu, M. and Zhong, D. and {van der Walt}, S. and Perdew, J. P. and Burke, K. and Ernzerhof, M. and Bl{\"o}chl, P. E. and Kresse, G. and Furthm{\"u}ller, J.},
  year = {2016},
  volume = {1},
  pages = {16093},
  issn = {2058-7546},
  doi = {10.1038/nenergy.2016.93},
  file = {/Users/shyue/Zotero/storage/XET5QQPM/2016 - Leblebici et al. - Nature Energy.pdf},
  journal = {Nature Energy},
  number = {July}
}

@article{lechStructureSuperhardTungsten2015,
  title = {Structure of Superhard Tungsten Tetraboride: {{A}} Missing Link between {{MB}} {\textsubscript{2}} and {{MB}} {\textsubscript{12}} Higher Borides},
  shorttitle = {Structure of Superhard Tungsten Tetraboride},
  author = {Lech, Andrew T. and Turner, Christopher L. and Mohammadi, Reza and Tolbert, Sarah H. and Kaner, Richard B.},
  year = {2015},
  month = mar,
  volume = {112},
  pages = {3223--3228},
  issn = {0027-8424, 1091-6490},
  doi = {10.1073/pnas.1415018112},
  abstract = {Superhard metals are of interest as possible replacements with enhanced properties over the metal carbides commonly used in cutting, drilling, and wear-resistant tooling. Of the superhard metals, the highest boride of tungsten\textemdash often referred to as WB               4               and sometimes as W               1\textendash x               B               3               \textemdash is one of the most promising candidates. The structure of this boride, however, has never been fully resolved, despite the fact that it was discovered in 1961\textemdash a fact that severely limits our understanding of its structure\textendash property relationships and has generated increasing controversy in the literature. Here, we present a new crystallographic model of this compound based on refinement against time-of-flight neutron diffraction data. Contrary to previous X-ray\textendash only structural refinements, there is strong evidence for the presence of interstitial arrangements of boron atoms and polyhedral bonding. The formation of these polyhedra\textemdash slightly distorted boron cuboctahedra\textemdash appears to be dependent upon the defective nature of the tungsten-deficient metal sublattice. This previously unidentified structure type has an intermediary relationship between MB               2               and MB               12               type boride polymorphs. Manipulation of the fractionally occupied metal and boron sites may provide insight for the rational design of new superhard metals.},
  file = {/Users/shyue/Zotero/storage/2RDZ6RXB/Lech et al. - 2015 - Structure of superhard tungsten tetraboride A mis.pdf},
  journal = {Proceedings of the National Academy of Sciences},
  language = {en},
  number = {11}
}

@article{lecunDeepLearning2015,
  title = {Deep Learning},
  author = {LeCun, Yann and Bengio, Yoshua and Hinton, Geoffrey},
  year = {2015},
  month = may,
  volume = {521},
  pages = {436--444},
  issn = {0028-0836},
  doi = {10.1038/nature14539},
  journal = {Nature},
  number = {7553}
}

@article{leeAdvancedCathodeNaion2013,
  title = {An Advanced Cathode for {{Na}}-Ion Batteries with High Rate and Excellent Structural Stability.},
  author = {Lee, Dae Hoe and Xu, Jing and Meng, Ying Shirley},
  year = {2013},
  month = mar,
  volume = {15},
  pages = {3304--12},
  issn = {1463-9084},
  doi = {10.1039/c2cp44467d},
  abstract = {Layered P2-Na(x)[Ni(1/3)Mn(2/3)]O(2) (0 \textbackslash textless x \textbackslash textless 2/3) is investigated as a cathode material for Na-ion batteries. A combination of first principles computation, electrochemical and synchrotron characterizations is conducted to elucidate the working mechanism for the improved electrochemical properties. The reversible phase transformation from P2 to O2 is observed. New configurations of Na-ions and vacancy are found at x = 1/3 and 1/2, which correspond to the intermediate phases upon the electrochemical cycling process. The mobility of Na-ions is investigated using the galvanostatic intermittent titration technique (GITT) and the Na diffusion barriers are calculated by the Nudged Elastic Band (NEB) method. Both techniques prove that the mobility of Na-ions is faster than Li-ions in the O3 structure within the 1/3 \textbackslash textless x \textbackslash textless 2/3 concentration region. Excellent cycling properties and high rate capability can be obtained by limiting the oxygen framework shift during P2-O2 phase transformation, suggesting that this material can be a strong candidate as a sustainable low-cost Na-ion battery cathode.},
  file = {/Users/shyue/Zotero/storage/43A7C556/2013 - Lee, Xu, Meng - Physical chemistry chemical physics PCCP(2).pdf},
  journal = {Physical chemistry chemical physics : PCCP},
  number = {9},
  pmid = {23361584}
}

@article{leeAlkylfluoroalkylimidazoliumBasedIonicLiquids2010,
  title = {Alkyl-Fluoroalkylimidazolium-{{Based Ionic Liquids}} as {{Efficient CO}} 2 {{Absorbents}}},
  author = {Lee, Hyunjoo and Cho, Min Ho and Lee, Bang Sook and Palgunadi, Jelliarko and Kim, Honggon and Kim, Hoon Sik},
  year = {2010},
  month = dec,
  volume = {24},
  pages = {6689--6692},
  issn = {0887-0624},
  doi = {10.1021/ef101143t},
  journal = {Energy \& Fuels},
  number = {12}
}

@article{leeAnomalouslyLowElectronic2017,
  title = {Anomalously Low Electronic Thermal Conductivity in Metallic Vanadium Dioxide},
  author = {Lee, Sangwook and Hippalgaonkar, Kedar and Yang, Fan and Hong, Jiawang and Ko, Changhyun and Suh, Joonki and Liu, Kai and Wang, Kevin and Urban, Jeffrey J. and Zhang, Xiang and Dames, Chris and Hartnoll, Sean A. and Delaire, Olivier and Wu, Junqiao},
  year = {2017},
  month = jan,
  volume = {355},
  pages = {371--374},
  issn = {0036-8075, 1095-9203},
  doi = {10.1126/science.aag0410},
  abstract = {Decoupling charge and heat transport In metals, electrons carry both charge and heat. As a consequence, electrical conductivity and the electronic contribution to the thermal conductivity are typically proportional to each other. Lee et al. found a large violation of this so-called Wiedemann-Franz law near the insulator-metal transition in VO2 nanobeams. In the metallic phase, the electronic contribution to thermal conductivity was much smaller than what would be expected from the Wiedemann-Franz law. The results can be explained in terms of independent propagation of charge and heat in a strongly correlated system. Science, this issue p. 371 In electrically conductive solids, the Wiedemann-Franz law requires the electronic contribution to thermal conductivity to be proportional to electrical conductivity. Violations of the Wiedemann-Franz law are typically an indication of unconventional quasiparticle dynamics, such as inelastic scattering, or hydrodynamic collective motion of charge carriers, typically pronounced only at cryogenic temperatures. We report an order-of-magnitude breakdown of the Wiedemann-Franz law at high temperatures ranging from 240 to 340 kelvin in metallic vanadium dioxide in the vicinity of its metal-insulator transition. Different from previously established mechanisms, the unusually low electronic thermal conductivity is a signature of the absence of quasiparticles in a strongly correlated electron fluid where heat and charge diffuse independently. Charge and heat transport decouple in a strongly correlated electron system. Charge and heat transport decouple in a strongly correlated electron system.},
  copyright = {Copyright \textcopyright{} 2017, American Association for the Advancement of Science},
  file = {/Users/shyue/Zotero/storage/GUP9ISAF/Lee et al. - 2017 - Anomalously low electronic thermal conductivity in.pdf;/Users/shyue/Zotero/storage/SWWQ9M3G/371.html},
  journal = {Science},
  language = {en},
  number = {6323},
  pmid = {28126811}
}

@article{leeDevelopmentColleSalvettiCorrelationEnergy1988,
  title = {Development {{Of The Colle}}-{{Salvetti Correlation}}-{{Energy Formula}} into {{A Functional Of The Electron}}-{{Density}}},
  author = {Lee, C T and Yang, W T and Parr, R G},
  year = {1988},
  month = jan,
  volume = {37},
  pages = {785--789},
  issn = {0163-1829},
  file = {/Users/shyue/Zotero/storage/LJR6XVJN/1988 - Lee, Yang, Parr - Physical Review B.pdf},
  journal = {Physical Review B}
}

@article{leeEffectAlPOSub2004,
  title = {Effect of {{AlPO}}[Sub 4]-{{Nanoparticle Coating Concentration}} on {{High}}-{{Cutoff}}-{{Voltage Electrochemical Performances}} in {{LiCoO}}[Sub 2]},
  author = {Lee, Joon-Gon and Kim, Byoungsoo and Cho, Jaephil and Kim, Young-Woon and Park, Byungwoo},
  year = {2004},
  volume = {151},
  pages = {A801},
  issn = {00134651},
  doi = {10.1149/1.1723495},
  file = {/Users/shyue/Zotero/storage/BARGWSZK/2004 - Lee et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {6}
}

@article{leeEmergenceRoomtemperatureFerroelectricity2015,
  title = {Emergence of Room-Temperature Ferroelectricity at Reduced Dimensions},
  author = {Lee, D and Lu, H and Gu, Y and Ryu, S and Paudel, T R and Song, K and Mikheev, E and Lee, S and Stemmer, S and Tenne, D A and Oh, S H and Tsymbal, E Y and Wu, X and Gruverman, A and Eom, C B},
  year = {2015},
  volume = {349},
  pages = {1314--1318},
  file = {/Users/shyue/Zotero/storage/98PD6URJ/2015 - Lee et al. - Science.pdf;/Users/shyue/Zotero/storage/GLP5J7QZ/2015 - Lee et al. - Unknown.pdf},
  number = {6254}
}

@article{leeHigheraccuracyVanWaals2010,
  title = {Higher-Accuracy van Der {{Waals}} Density Functional},
  author = {Lee, Kyuho and Murray, {\'E}amonn and Kong, Lingzhu and Lundqvist, Bengt and Langreth, David},
  year = {2010},
  month = aug,
  volume = {82},
  pages = {3--6},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.82.081101},
  abstract = {We propose a second version of the van der Waals density functional of Dion et al. Phys. Rev. Lett. 92, 246401 2004, employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient correction in determining the vdW kernel. The predicted binding energy, equilibrium separation, and potential-energy curve shape are close to those of accurate quantum chemical calculations on 22 duplexes. We anticipate the enabling of chemically accurate calculations in sparse materials of importance for condensed matter, surface, chemical, and biological physics.},
  file = {/Users/shyue/Zotero/storage/6SB9Q4FV/2010 - Lee et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {8}
}

@article{leeLayeredP2O32014,
  title = {Layered {{P2}}/{{O3 Intergrowth Cathode}}: {{Toward High Power Na}}-{{Ion Batteries}}},
  author = {Lee, Eungje and Lu, Jun and Ren, Yang and Luo, Xiangyi and Zhang, Xiaoyi and Wen, Jianguo and Miller, Dean and DeWahl, Aaron and Hackney, Stephen and Key, Baris and Kim, Donghan and Slater, Michael D. and Johnson, Christopher S.},
  year = {2014},
  month = dec,
  volume = {4},
  pages = {n/a--n/a},
  issn = {16146832},
  doi = {10.1002/aenm.201400458},
  file = {/Users/shyue/Zotero/storage/9MILXSEM/2014 - Lee et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials},
  number = {17}
}

@article{leeLithiumExcessCathodeMaterials2018,
  title = {Lithium-{{Excess Cathode Materials}}},
  author = {Lee, Jinhyuk and Kitchaev, Daniil A and Kwon, Deok-hwang and Lee, Chang-wook and Papp, Joseph K and Liu, Yi-sheng and Lun, Zhengyan},
  year = {2018},
  file = {/Users/shyue/Zotero/storage/7LXZ69R7/2018 - Lee et al. - Unknown.pdf}
}

@article{leeMetaheuristicsAssistedCombinatorialScreening2017,
  title = {Metaheuristics-{{Assisted Combinatorial Screening}} of {{Eu}} 2+ -{{Doped Ca}}\textendash{{Sr}}\textendash{{Ba}}\textendash{{Li}}\textendash{{Mg}}\textendash{{Al}}\textendash{{Si}}\textendash{{Ge}}\textendash{{N Compositional Space}} in {{Search}} of a {{Narrow}}-{{Band Green Emitting Phosphor}} and {{Density Functional Theory Calculations}}},
  author = {Lee, Jin-Woong and Singh, Satendra Pal and Kim, Minseuk and Hong, Sung Un and Park, Woon Bae and Sohn, Kee-Sun},
  year = {2017},
  month = aug,
  pages = {acs.inorgchem.7b01341},
  issn = {0020-1669},
  doi = {10.1021/acs.inorgchem.7b01341},
  file = {/Users/shyue/Zotero/storage/8QMSC2QD/2017 - Lee et al. - Inorganic Chemistry.pdf},
  journal = {Inorganic Chemistry}
}

@article{leeMetalAirBatteriesHigh2011,
  title = {Metal-{{Air Batteries}} with {{High Energy Density}}: {{Li}}-{{Air}} versus {{Zn}}-{{Air}}},
  author = {Lee, Jang-Soo and Tai Kim, Sun and Cao, Ruiguo and Choi, Nam-Soon and Liu, Meilin and Lee, Kyu Tae and Cho, Jaephil},
  year = {2011},
  month = jan,
  volume = {1},
  pages = {34--50},
  issn = {16146832},
  doi = {10.1002/aenm.201000010},
  file = {/Users/shyue/Zotero/storage/MV7FKICB/2011 - Lee et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials},
  number = {1}
}

@article{leeModifiedEmbeddedatomMethod2016,
  title = {A Modified Embedded-Atom Method Interatomic Potential for Ionic Systems: {{2NNMEAM}}+{{Qeq}}},
  author = {Lee, Eunkoo and Lee, Kwang Ryeol and Baskes, M. I. and Lee, Byeong Joo},
  year = {2016},
  volume = {93},
  pages = {1--21},
  issn = {1550235X},
  doi = {10.1103/PhysRevB.93.144110},
  abstract = {A semi-empirical interatomic potential for indium has been developed based on the MEAM (modified embedded-atom method) formalism. The potential describes various fundamental physical properties (cohesive energy, lattice parameters, elastic constants, structural energy differences, surface energy and relaxation, vacancy formation and diffusion energy, etc.) of indium in good agreement with relevant experimental data and/or first-principles calculations. The potential also describes bulk properties of non-equilibrium structures (fcc and bcc) of indium in good agreement with first-principles calculations. Because the potential formalism is exactly the same as other previously developed MEAM potentials for a wide range of elements, it can be easily extended to multi-component systems such as In\textendash N, In\textendash As, Ga\textendash In and Ga\textendash In\textendash N.},
  file = {/Users/shyue/Zotero/storage/F45TTGGQ/2016 - Lee et al. - Physical Review B - Condensed Matter and Materials Physics.pdf},
  journal = {Physical Review B - Condensed Matter and Materials Physics},
  number = {14}
}

@article{leEnergeticsCobaltPhosphate2006,
  title = {Energetics of Cobalt Phosphate Frameworks: {$\alpha$}, {$\beta$}, and Red {{NaCoPO4}}},
  author = {Le, S and Eng, H and Navrotsky, a},
  year = {2006},
  volume = {179},
  pages = {3731--3738},
  issn = {00224596},
  doi = {10.1016/j.jssc.2006.08.007},
  file = {/Users/shyue/Zotero/storage/P7NNJY56/2006 - Le, Eng, Navrotsky - Journal of Solid State Chemistry.pdf},
  journal = {Journal of Solid State Chemistry},
  keywords = {cobalt phosphate framework,enthalpy of formation,nacopo 4,phase transformation},
  number = {12}
}

@article{leeNewClassHigh2015,
  title = {A New Class of High Capacity Cation-Disordered Oxides for Rechargeable Lithium Batteries: {{Li}}\textendash{{Ni}}\textendash{{Ti}}\textendash{{Mo}} Oxides},
  author = {Lee, Jinhyuk and Seo, Dong-Hwa and Balasubramanian, Mahalingam and Twu, Nancy and Li, Xin and Ceder, Gerbrand},
  year = {2015},
  volume = {8},
  pages = {3255--3265},
  issn = {1754-5692},
  doi = {10.1039/C5EE02329G},
  file = {/Users/shyue/Zotero/storage/PW7HBJXN/2015 - Lee et al. - Energy Environ. Sci.pdf},
  journal = {Energy Environ. Sci.},
  number = {11}
}

@article{leeNewInsightsPerformance2015,
  title = {New {{Insights}} into the {{Performance Degradation}} of {{Fe}}-{{Based Layered Oxides}} in {{Sodium}}-{{Ion Batteries}}: {{Instability}} of {{Fe}} 3+ /{{Fe}} 4+ {{Redox}} in {$\alpha$}-{{NaFeO}} 2},
  author = {Lee, Eungje and Brown, Dennis E. and Alp, Esen Ercan and Ren, Yang and Lu, Jun and Woo, Jung-Je and Johnson, Christopher S},
  year = {2015},
  month = oct,
  volume = {27},
  pages = {6755--6764},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b02918},
  file = {/Users/shyue/Zotero/storage/ELILMJ8F/2015 - Lee et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {19}
}

@article{leePeculiarBoronStartles2015,
  title = {Peculiar Boron Startles Again},
  author = {Lee, Seung-jae and Masliah, Eliezer},
  year = {2015},
  pages = {0--1},
  file = {/Users/shyue/Zotero/storage/9RK7ZQMN/2015 - Lee, Masliah - Unknown.pdf}
}

@article{leePredictionModelBand2016,
  title = {Prediction Model of Band Gap for Inorganic Compounds by Combination of Density Functional Theory Calculations and Machine Learning Techniques},
  author = {Lee, Joohwi and Seko, Atsuto and Shitara, Kazuki and Nakayama, Keita and Tanaka, Isao},
  year = {2016},
  month = sep,
  volume = {93},
  pages = {115104},
  issn = {2469-9950},
  doi = {10.1103/PhysRevB.93.115104},
  abstract = {Machine learning techniques are applied to make prediction models of the G0W0 band-gaps for 156 AX binary compounds using Kohn-Sham band-gaps and other fundamental information of constituent elements and crystal structure as predictors. Ordinary least square regression (OLSR), least absolute shrinkage and selection operator (LASSO) and non-linear support vector regression (SVR) methods are applied with several levels of predictor sets. When the Kohn-Sham band-gap by GGA (PBE) or modified Becke-Johnson (mBJ) is used as a single predictor, OLSR model predicts the G0W0 band-gap of a randomly selected test data with the root mean square error (RMSE) of 0.54 eV. When Kohn-Sham band gap by PBE and mBJ methods are used together with a set of various forms of predictors representing constituent elements and crystal structures, RMSE decreases significantly. The best model by SVR yields the RMSE of 0.18 eV. A large set of band-gaps estimated in this way should be useful as predictors for materials exploration.},
  journal = {Physical Review B},
  number = {11}
}

@article{leeProofIntercrystalliteIonic2009,
  title = {Proof of Intercrystallite Ionic Transport in {{LiMPO4}} Electrodes ({{M}} = {{Fe}}, {{Mn}}).},
  author = {Lee, Kyu Tae and Kan, Wang H and Nazar, Linda F},
  year = {2009},
  month = may,
  volume = {131},
  pages = {6044--5},
  issn = {1520-5126},
  doi = {10.1021/ja8090559},
  abstract = {Homogeneous-sized LiMPO(4) (M = Fe, Mn) nanorods and bulk particles were synthesized, and the thermodynamic characteristics of their mixtures as electrodes were analyzed to study the lithiation/delithiation mechanism for the general case of nanoparticles with a heterogeneous particle size distribution. We show that ionic transport occurs between nano and bulk particles in a cell at equilibrium, due to their electrochemical potential difference that originates from their different thermodynamic properties. This means that one phase in a single particle is preferred to two phases in a single particle during lithiation/delithiation of LiMPO(4) from the viewpoint of thermodynamics if the electrode is composed of differing particle sizes.},
  file = {/Users/shyue/Zotero/storage/G65ISNQZ/2009 - Lee, Kan, Nazar - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {17},
  pmid = {19366201}
}

@article{leeReversibleChemisorbentsCarbon2008,
  title = {Reversible {{Chemisorbents}} for {{Carbon Dioxide}} and {{Their Potential Applications}}},
  author = {Lee, Ki Bong and Beaver, Michael G. and Caram, Hugo S. and Sircar, Shivaji},
  year = {2008},
  month = nov,
  volume = {47},
  pages = {8048--8062},
  issn = {0888-5885},
  doi = {10.1021/ie800795y},
  journal = {Industrial \& Engineering Chemistry Research},
  number = {21}
}

@article{leeSecondNearestneighborModified2000,
  title = {Second Nearest-Neighbor Modified Embedded-Atom-Method Potential},
  author = {Lee, Byeong Joo and Baskes, M. I.},
  year = {2000},
  volume = {62},
  pages = {8564--8567},
  issn = {01631829},
  doi = {10.1103/PhysRevB.62.8564},
  abstract = {The modified embedded-atom method, a first nearest-neighbor semiempirical model for atomic potentials, can describe the physical properties of a wide range of elements and alloys with various lattice structures. However, the model is not quite successful for bcc metals in that it predicts the order among the size of low index surface energies incorrectly and that it generates a structure more stable than bcc for some bcc metals. In order to remove the problems, the formalism has been extended so that the second nearest neighbor interactions are taken into consideration. New parameters for Fe and comparisons between calculated and experimental physical properties of Fe are presented.},
  file = {/Users/shyue/Zotero/storage/EARPFFUV/2000 - Lee, Baskes - Physical Review B - Condensed Matter and Materials Physics.pdf},
  journal = {Physical Review B - Condensed Matter and Materials Physics},
  number = {13},
  pmid = {275708600027}
}

@article{leeTailoringTransientamorphousStates2014,
  title = {Tailoring Transient-Amorphous States: {{Towards}} Fast and Power-Efficient Phase-Change Memory and Neuromorphic Computing},
  author = {Lee, Tae Hoon and Loke, Desmond and Huang, Ke Jie and Wang, Wei Jie and Elliott, Stephen R.},
  year = {2014},
  volume = {26},
  pages = {7493--7498},
  issn = {15214095},
  doi = {10.1002/adma.201402696},
  abstract = {A new methodology for manipulating transient-amorphous states of phase-change memory (PCM) materials is reported as a viable means to boost the speed, yet reduce the power consumption of PC memories, and is applicable to new forms of PCM-based neuromorphic devices. Controlling multiple-pulse interactions with PC materials may provide an opportunity toward developing a new paradigm for ultra-fast neuromorphic computing.},
  file = {/Users/shyue/Zotero/storage/X9GH34VM/2014 - Lee et al. - Advanced Materials.pdf},
  journal = {Advanced Materials},
  number = {44},
  pmid = {25302744}
}

@article{leeTemperatureDependenceElastic2020,
  title = {Temperature Dependence of Elastic and Plastic Deformation Behavior of a Refractory High-Entropy Alloy},
  author = {Lee, Chanho and Kim, George and Chou, Yi and Music{\'o}, Brianna L. and Gao, Michael C. and An, Ke and Song, Gian and Chou, Yi-Chia and Keppens, Veerle and Chen, Wei and Liaw, Peter K.},
  year = {2020},
  month = sep,
  volume = {6},
  pages = {eaaz4748},
  issn = {2375-2548},
  doi = {10.1126/sciadv.aaz4748},
  abstract = {Single-phase solid-solution refractory high-entropy alloys (HEAs) show remarkable mechanical properties, such as their high yield strength and substantial softening resistance at elevated temperatures. Hence, the in-depth study of the deformation behavior for body-centered cubic (BCC) refractory HEAs is a critical issue to explore the uncovered/unique deformation mechanisms. We have investigated the elastic and plastic deformation behaviors of a single BCC NbTaTiV refractory HEA at elevated temperatures using integrated experimental efforts and theoretical calculations. The in situ neutron diffraction results reveal a temperature-dependent elastic anisotropic deformation behavior. The single-crystal elastic moduli and macroscopic Young's, shear, and bulk moduli were determined from the in situ neutron diffraction, showing great agreement with first-principles calculations, machine learning, and resonant ultrasound spectroscopy results. Furthermore, the edge dislocation\textendash dominant plastic deformation behaviors, which are different from conventional BCC alloys, were quantitatively described by the Williamson-Hall plot profile modeling and high-angle annular dark-field scanning transmission electron microscopy.},
  file = {/Users/shyue/Zotero/storage/EF9NRQZS/Lee et al. - 2020 - Temperature dependence of elastic and plastic defo.pdf},
  journal = {Science Advances},
  language = {en},
  number = {37}
}

@article{leeTopochemicalSynthesisSodium2011,
  title = {Topochemical {{Synthesis}} of {{Sodium Metal Phosphate Olivines}} for {{Sodium}}-{{Ion Batteries}}},
  author = {Lee, Kyu Tae and Ramesh, T. N. and Nan, F. and Botton, G. and Nazar, Linda F.},
  year = {2011},
  month = jul,
  volume = {23},
  pages = {110720074908044},
  issn = {0897-4756},
  doi = {10.1021/cm200450y},
  abstract = {New metastable olivine phases of sodium metal phosphates, Na[Mn1xMx]PO4 (M = Fe, Ca, Mg), nanorods are synthesized by a simple solid-state reaction at low temperature (e100 C) by means of a topotactic molten salt reaction that converts NH4[Mn1xMx]PO4\textbullet H2O (M = Fe, Ca, Mg) to Na[Mn1xMx]PO4. Their crystal structures are characterized via XRD Rietveld refinement and electron diffraction. A full range of solid solution behavior was observed for olivine Na1xMn0.5Fe0.5PO4, in contrast to that of LiMPO4 (M = Fe, Mn) olivine materials, and is ascribed to ion size effects. The solid solution behavior of NaMn0.5Fe0.5PO4 was confirmed by electrochemical characterization.},
  file = {/Users/shyue/Zotero/storage/6W8GSAV5/2011 - Lee et al. - Chemistry of Materials.pdf;/Users/shyue/Zotero/storage/PTH8VEUT/2011 - Lee et al. - Chemistry of Materials(2).pdf;/Users/shyue/Zotero/storage/Y2EJTRE8/2011 - Lee et al. - Chemistry of Materials(3).pdf},
  journal = {Chemistry of Materials},
  keywords = {cathode material,low-temperature synthesis,na-ion battery,olivine,topotactic},
  number = {16}
}

@article{leeUnderstandingCationOrdering2017,
  title = {Understanding the Cation Ordering Transition in High-Voltage Spinel {{LiNi0}}.{{5Mn1}}.{{5O4}} by Doping {{Li}} Instead of {{Ni}}},
  author = {Lee, Junghwa and Dupre, Nicolas and Avdeev, Maxim and Kang, Byoungwoo},
  year = {2017},
  volume = {7},
  pages = {6728},
  issn = {2045-2322},
  doi = {10.1038/s41598-017-07139-2},
  abstract = {We determined how Li doping affects the Ni/Mn ordering in high-voltage spinel LiNi0.5Mn1.5O4(LNMO) by using neutron diffraction, TEM image, electrochemical measurements, and NMR data. The doped Li occupies empty octahedral interstitials (16c site) before the ordering transition, and can move to normal octahedral sites (16d (4b) site) after the transition. This movement strongly affects the Ni/Mn ordering transition because Li at 16c sites blocks the ordering transition pathway and Li at 16d (4b) sites affects electrostatic interactions with transition metals. As a result, Li doping increases in the Ni/Mn disordering without the effect of Mn3+ ions even though the Li-doped LNMO undergoes order-disorder transition at 700 \textdegree C. Li doping can control the amount of Ni/Mn disordering in the spinel without the negative effect of Mn3+ ions on the electrochemical property.},
  file = {/Users/shyue/Zotero/storage/I7262GHU/2017 - Lee et al. - Scientific Reports.pdf},
  journal = {Scientific Reports},
  number = {1}
}

@article{leeUnlockingPotentialCationdisordered2014,
  title = {Unlocking the Potential of Cation-Disordered Oxides for Rechargeable Lithium Batteries.},
  author = {Lee, Jinhyuk and Urban, Alexander and Li, Xin and Su, Dong and Hautier, Geoffroy and Ceder, Gerbrand},
  year = {2014},
  month = jan,
  volume = {343},
  pages = {519--22},
  issn = {1095-9203},
  doi = {10.1126/science.1246432},
  abstract = {Nearly all high-energy density cathodes for rechargeable lithium batteries are well-ordered materials in which lithium and other cations occupy distinct sites. Cation-disordered materials are generally disregarded as cathodes because lithium diffusion tends to be limited by their structures. The performance of Li1.211Mo0.467Cr0.3O2 shows that lithium diffusion can be facile in disordered materials. Using ab initio computations, we demonstrate that this unexpected behavior is due to percolation of a certain type of active diffusion channels in disordered Li-excess materials. A unified understanding of high performance in both layered and Li-excess materials may enable the design of disordered-electrode materials with high capacity and high energy density.},
  file = {/Users/shyue/Zotero/storage/BTTQLGMD/2014 - Lee et al. - Science (New York, N.Y.).pdf},
  journal = {Science (New York, N.Y.)},
  number = {6170},
  pmid = {24407480}
}

@article{leeVacancyDrivenAnisotropicDefect2011,
  title = {Vacancy-{{Driven Anisotropic Defect Distribution}} in the {{Battery}}-{{Cathode Material LiFePO}}\_\{4\}},
  author = {Lee, Jaekwang and Zhou, Wu and Idrobo, Juan and Pennycook, Stephen and Pantelides, Sokrates},
  year = {2011},
  month = aug,
  volume = {107},
  pages = {1--5},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.107.085507},
  abstract = {Li-ion mobility in LiFePO4, a key property for energy applications, is impeded by Fe antisite defects (FeLi) that form in select b-axis channels. Here we combine first-principles calculations, statistical mechanics, and scanning transmission electron microscopy to identify the origin of the effect: Li vacancies (VLi) are confined in one-dimensional b-axis channels, shuttling between neighboring FeLi. Segregation in select channels results in shorter FeLi-FeLi spans, whereby the energy is lowered by the VLi's spending more time bound to end-point FeLi's. VLi-FeLi-VLi complexes also form, accounting for observed electron energy loss spectroscopy features.},
  file = {/Users/shyue/Zotero/storage/HES87N8N/2011 - Lee et al. - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {8}
}

@article{legrainComparativeComputationalStudy2013,
  title = {Comparative Computational Study of the Diffusion of {{Li}}, {{Na}}, and {{Mg}} in Silicon Including the Effect of Vibrations},
  author = {Legrain, Fleur and Malyi, Oleksandr I. and Manzhos, Sergei},
  year = {2013},
  month = dec,
  volume = {253},
  pages = {157--163},
  issn = {01672738},
  doi = {10.1016/j.ssi.2013.09.038},
  file = {/Users/shyue/Zotero/storage/EP2INVEI/2013 - Legrain, Malyi, Manzhos - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {Density functional theory,Diffusion,Li-ion battery,Mg-ion battery,Na-ion battery,Vibrations}
}

@article{legrainHowChemicalComposition2017,
  title = {How {{Chemical Composition Alone Can Predict Vibrational Free Energies}} and {{Entropies}} of {{Solids}}},
  author = {Legrain, Fleur and Carrete, Jes{\'u}s and Van Roekeghem, Ambroise and Curtarolo, Stefano and Mingo, Natalio},
  year = {2017},
  volume = {29},
  pages = {6220--6227},
  issn = {15205002},
  doi = {10.1021/acs.chemmater.7b00789},
  abstract = {Computing vibrational free energies (\$F\_\{vib\}\$) and entropies (\$S\_\{vib\}\$) has posed a long standing challenge to the high-throughput ab initio investigation of finite temperature properties of solids. Here we use machine-learning techniques to efficiently predict \$F\_\{vib\}\$ and \$S\_\{vib\}\$ of crystalline compounds in the Inorganic Crystal Structure Database. By employing descriptors based simply on the chemical formula and using a training set of only 300 compounds, mean absolute errors of less than 0.04 meV/K/atom (15 meV/atom) are achieved for \$S\_\{vib\}\$ (\$F\_\{vib\}\$), whose values are distributed within a range of 0.9 meV/K/atom (300 meV/atom.) In addition, for training sets containing fewer than 2,000 compounds the chemical formula alone is shown to perform as well as, if not better than, four other more complex descriptors previously used in the literature. The accuracy and simplicity of the approach mean that it can be advantageously used for the fast screening of phase diagrams or chemical reactions at finite temperatures.},
  file = {/Users/shyue/Zotero/storage/QTACBKHU/2017 - Legrain et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {15}
}

@article{leiControlledHomoepitaxialGrowth2018,
  title = {Controlled {{Homoepitaxial Growth}} of {{Hybrid Perovskites}}},
  author = {Lei, Yusheng and Chen, Yimu and Gu, Yue and Wang, Chunfeng and Huang, Zhenlong and Qian, Haoliang and Nie, Jiuyuan and Hollett, Geoff and Choi, Woojin and Yu, Yugang and Kim, Nam Heon and Wang, Chonghe and Zhang, Tianjiao and Hu, Hongjie and Zhang, Yunxi and Li, Xiaoshi and Li, Yang and Shi, Wanjun and Liu, Zhaowei and Sailor, Michael J. and Dong, Lin and Lo, Yu Hwa and Luo, Jian and Xu, Sheng},
  year = {2018},
  volume = {30},
  pages = {1--8},
  issn = {15214095},
  doi = {10.1002/adma.201705992},
  abstract = {Organic\textendash inorganic hybrid perovskites have demonstrated tremendous potential for the next-generation electronic and optoelectronic devices due to their remarkable carrier dynamics. Current studies are focusing on polycrystals, since controlled growth of device compatible single crystals is extremely challenging. Here, the first chemical epitaxial growth of single crystal CH3NH3PbBr3 with controlled locations, morphologies, and orientations, using combined strategies of advanced microfabrication, homoepitaxy, and low temperature solution method is reported. The growth is found to follow a layer-by-layer model. A light emitting diode array, with each CH3NH3PbBr3 crystal as a single pixel, with enhanced quantum efficiencies than its polycrystalline counterparts is demonstrated.},
  file = {/Users/shyue/Zotero/storage/B24TS7PW/2018 - Lei et al. - Advanced Materials.pdf},
  journal = {Advanced Materials},
  keywords = {epitaxial growth,hybrid perovskites,LEDs,patterns,single crystals},
  number = {20}
}

@article{lejaeghereReproducibilityDensityFunctional2016,
  title = {Reproducibility in Density Functional Theory Calculations of Solids},
  author = {Lejaeghere, Kurt and Bihlmayer, Gustav and Bjorkman, T. and Blaha, Peter and Blugel, S. and Blum, Volker and Caliste, Damien and Castelli, Ivano E and Clark, Stewart J and Dal Corso, Andrea and {de Gironcoli}, Stefano and Deutsch, Thierry and Dewhurst, John Kay and Di Marco, Igor and Draxl, Claudia and {Du ak}, M. and Eriksson, Olle and {Flores-Livas}, Jos{\'e} A and Garrity, Kevin F and Genovese, Luigi and Giannozzi, Paolo and Giantomassi, Matteo and Goedecker, Stefan and Gonze, Xavier and Granas, O. and Gross, E K U and Gulans, Andris and Gygi, Fran{\c c}ois and Hamann, D R and Hasnip, Phil J and Holzwarth, N A W and {Iu an}, D. and Jochym, Dominik B and Jollet, Fran{\c c}ois and Jones, Daniel and Kresse, Georg and Koepernik, Klaus and Kucukbenli, E. and Kvashnin, Yaroslav O and Locht, Inka L M and Lubeck, Sven and Marsman, Martijn and Marzari, Nicola and Nitzsche, Ulrike and Nordstrom, L. and Ozaki, Taisuke and Paulatto, Lorenzo and Pickard, Chris J and Poelmans, Ward and Probert, Matt I J and Refson, Keith and Richter, Manuel and Rignanese, G.-M. and Saha, Santanu and Scheffler, Matthias and Schlipf, Martin and Schwarz, Karlheinz and Sharma, Sangeeta and Tavazza, Francesca and Thunstrom, P. and Tkatchenko, Alexandre and Torrent, Marc and Vanderbilt, David and {van Setten}, Michiel J and Van Speybroeck, Veronique and Wills, John M and Yates, Jonathan R and Zhang, G.-X. and Cottenier, Stefaan},
  year = {2016},
  month = mar,
  volume = {351},
  pages = {aad3000--aad3000},
  issn = {0036-8075},
  doi = {10.1126/science.aad3000},
  abstract = {The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We report the results of a community-wide effort that compared 15 solid-state codes, using 40 different potentials or basis set types, to assess the quality of the Perdew-Burke-Ernzerhof equations of state for 71 elemental crystals. We conclude that predictions from recent codes and pseudopotentials agree very well, with pairwise differences that are comparable to those between different high-precision experiments. Older methods, however, have less precise agreement. Our benchmark provides a framework for users and developers to document the precision of new applications and methodological improvements.},
  file = {/Users/shyue/Zotero/storage/3UZFHYNM/2016 - Lejaeghere et al. - Science.pdf},
  journal = {Science},
  number = {6280},
  pmid = {27013736}
}

@article{lenoskyHighlyOptimizedEmpirical2000,
  title = {Highly Optimized Empirical Potential Model of Silicon},
  author = {Lenosky, Thomas J and Sadigh, Babak and Alonso, Eduardo and Bulatov, Vasily V and {de la Rubia}, Tomas Diaz and Kim, Jeongnim and Voter, Arthur F and Kress, Joel D},
  year = {2000},
  month = oct,
  volume = {8},
  pages = {825--841},
  journal = {Modelling and Simulation in Materials Science and Engineering},
  number = {6}
}

@article{leoEffectMgOAddition2003,
  title = {Effect of {{MgO}} Addition on the Ionic Conductivity of {{LiGe2}}({{PO4}})3 Ceramics},
  author = {Leo, C and Rao, G.V. Subba and Chowdari, B.V.R.},
  year = {2003},
  month = apr,
  volume = {159},
  pages = {357--367},
  issn = {01672738},
  doi = {10.1016/S0167-2738(03)00032-8},
  abstract = {Effect of the addition of MgO, along with Li2O, as sintering aid on the densification and ionic conductivity of Li-analogues of Nasicon has been studied. For this purpose, a series of compounds, LiGe2(PO4)3 (LGP) + x(MgO) + y(Li2O), x = y = 0\textendash 0.7; x = 0.2, 0.5 and y=0; x = 0 and y = 0.2, 0.5 and Li1.4[Ge1.6Al0.4](PO4)3 (LAGP) + x(MgO) + x(Li2O), x = 0\textendash 0.3, have been synthesized and characterized by powder X-ray diffraction, X-ray photoelectron spectroscopy (XPS), density, porosity and microstructure (by scanning electron microscope, SEM) of the sintered pellets. Results show that the additives do not get incorporated in to the crystal lattice of the Nasicon but act as a binder and drastically reduce the porosity of the pellets and improve connectivity between the grains. Binder addition enhances the ionic conductivity (rionic: bulk, rB and total, rT) at any given temperature in the LGP series and the rT reaches 1.210 4 S cm 1 at 100 jC in LGP 5, which is three orders of magnitude higher than that shown by LGP 0 at the same temperature. Similar enhancement of rB is also seen. However, the respective energies of activation, Ea(T) and Ea(B) behave differently with the binder addition. The LAGP series also show an enhancement of rT with the binder addition, by a factor of two and the Ea(T) remains almost unchanged. Present study shows that MgO acts as a binder and helps in reducing the porosity and improving the rionic of the Li-Nasicon phases.},
  file = {/Users/shyue/Zotero/storage/SLR8IMI2/2003 - Leo, Rao, Chowdari - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {binder,ionic conductivity,li-nasicon,mgo,solid electrolytes},
  number = {3-4}
}

@article{lepleyComputerModelingCrystalline2012,
  title = {Computer {{Modeling}} of {{Crystalline Electrolytes}}: {{Lithium Thiophosphates}} and {{Phosphates}}},
  author = {Lepley, N. D. and Holzwarth, N. a. W.},
  year = {2012},
  volume = {159},
  pages = {A538},
  issn = {00134651},
  doi = {10.1149/2.jes113225},
  abstract = {First principles modeling techniques are used to examine the stabilities, structures, and Li ion migration properties of (thio)phosphate electrolyte materials focusing on the ``superionic'' electrolyte Li7P3S11. Our simulations find a stable structure for Li7P3S11 that is in approximate agreement with X-ray and neutron diffraction experiments. The calculated formation energy predicts the structure to be unstable with respect to decomposition into Li3PS4 and Li4P2S6 plus excess S which has been observed experimentally under certain preparation conditions. The minimum activation energy for Li ion migration is estimated to EA = 0.15 eV for a vacancy mechanism, a result which approximates the value of EA = 0.12 eV determined from temperature-dependent conductivity measurements.Within the accuracy of the calculations, some vacancy-interstitial pair formation energies are found to be Ef {$\approx$} 0. These low energy vacancy-interstitial pair formation processes contribute to the ``superionic'' properties of this material. For comparison, simulations on hypothetical phosphate and phosphonitride materials with similar crystal structures are presented and the results are analyzed in terms of possible connections to LiPON electrolytes.},
  file = {/Users/shyue/Zotero/storage/NFSTKFGR/2012 - Lepley, Holzwarth - Journal of The Electrochemical Society(2).pdf},
  journal = {Journal of The Electrochemical Society},
  number = {5}
}

@article{lepleyModelingInterfacesSolids2015,
  title = {Modeling Interfaces between Solids: {{Application}} to {{Li}} Battery Materials},
  author = {Lepley, N. D. and Holzwarth, N. A W},
  year = {2015},
  volume = {92},
  pages = {1--15},
  issn = {1550235X},
  doi = {10.1103/PhysRevB.92.214201},
  file = {/Users/shyue/Zotero/storage/5TZSXK6Q/2015 - Lepley, Holzwarth - Physical Review B - Condensed Matter and Materials Physics.pdf},
  journal = {Physical Review B - Condensed Matter and Materials Physics},
  number = {21}
}

@article{lepleyStructuresLiMobilities2013,
  title = {Structures, {{Li}}\^\{+\} Mobilities, and Interfacial Properties of Solid Electrolytes {{Li}}\_\{3\}{{PS}}\_\{4\} and {{Li}}\_\{3\}{{PO}}\_\{4\} from First Principles},
  author = {Lepley, N. D. and Holzwarth, N. a. W. and a. Du, Yaojun},
  year = {2013},
  month = sep,
  volume = {88},
  pages = {104103},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.88.104103},
  abstract = {This work reports a computer modeling comparison of two solid electrolyte materials, Li3PO4 and Li3PS4, in terms of the bulk structures, Li ion mobilities, and their interface properties with vacuum and with Li metal. The simulations show that for some forms of Li3PS4, Li ions can move from a host lattice site to an interstitial site with negligible net energy change. This favorable process for the formation of vacancy-interstitial pairs is undoubtedly important for the structural and ion migration properties of {$\beta$}-Li3PS4. Our model results for the idealized interfaces between the electrolytes and Li metal show that Li3PO4 /Li interfaces are stable, while Li3PS4 /Li interfaces are not. We find that a Li3PS4 surface in the presence of a small amount of Li relaxes to a complicated structure involving broken P-S bonds. On the other hand, the computer models show that a very thin film of Li2S on the Li3PS4 surface can provide a protective buffer layer to stabilize the interface between the Li3PS4 electrolytes and the Li metal anode.},
  file = {/Users/shyue/Zotero/storage/KBDIGH6V/2013 - Lepley, Holzwarth, Du - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {10}
}

@article{leporeInfluenceLongrangeInteractions1998,
  title = {Influence of Long-Range Interactions in the Diffusion of Multiparticle Systems},
  author = {Lepore, J. R. and Albano, E. V.},
  year = {1998},
  volume = {108},
  pages = {5581--5587},
  issn = {00219606},
  doi = {10.1063/1.475947},
  abstract = {The diffusion of multiparticle systems with long-range dipolar repulsion and long-range dipolar repulsion perturbed by randomly distributed dipolar impurities is studied by means of computer simulations. Our investigation is motivated by experimental studies of the diffusion of alkali atoms on clean and contaminated (e.g. by oxygen atoms) single crystal metal and semiconductor surfaces. Concentration profiles of the diffusion fronts are in qualitative agreement with the experimental findings. Comparing to the behavior of non-interacting particles, it is found that dipolar repulsion considerably enhance the chemical diffusion coefficient, particularly at lower coverages where a sharp peak is observed close to theta approximate to 0.09. In contrast, the chemical diffusion coefficient of non-interacting particles exhibits a smooth maximum close to theta similar or equal to 0.5. The presence of random dipolar impurities causes a delay of the diffusion process and the low coverage peak of the diffusion coefficient becomes shifted to theta approximate to 0.16. The number of distinct sites visited by the diffusing particles, which is relevant for the evaluation of the rate constant for diffusion-limited reactions, is also studied and the results are compared with those of non-interacting particles. (C) 1998 American Institute of Physics. [S0021-9606(98)52110-1].},
  file = {/Users/shyue/Zotero/storage/B6RMQU8K/1998 - Lepore, Albano - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  number = {13}
}

@article{lepoulDevelopmentPotentiometricIon2003,
  title = {Development of Potentiometric Ion Sensors Based on Insertion Materials as Sensitive Element},
  author = {Le Poul, N. and Baudrin, E. and Morcrette, M. and Gwizdala, S. and Masquelier, C. and Tarascon, J.-M.},
  year = {2003},
  volume = {159},
  pages = {149--158},
  file = {/Users/shyue/Zotero/storage/6FX8L6CV/2003 - Le Poul et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics}
}

@article{lerouxRingStatisticsAnalysis2010,
  title = {Ring Statistics Analysis of Topological Networks: {{New}} Approach and Application to Amorphous {{GeS2}} and {{SiO2}} Systems},
  author = {Le Roux, S??bastien and Jund, Philippe},
  year = {2010},
  volume = {49},
  pages = {70--83},
  issn = {09270256},
  doi = {10.1016/j.commatsci.2010.04.023},
  abstract = {In a first part we present the state of the art of the ring statistics when used to study the structural properties of solids. The different possibilities used to classify rings when analysing a material using the graph theory framework are presented. Afterwards a new and original method is proposed to analyse the connectivity of a topological network using ring statistics. This method allows to obtain the connectivity profile of the network and then to study and compare with efficiency the connectivity of different networks using ring statistics. Then a detailed analysis of SiO2 and GeS2 amorphous samples obtained using molecular dynamics is proposed to illustrate the main features of our method. A FORTRAN 90 code mainly devoted to the ring statistics analysis of materials with an implementation of the present method is also presented. ?? 2010 Elsevier B.V. All rights reserved.},
  journal = {Computational Materials Science},
  keywords = {Amorphous materials,Connectivity,King's rings,Primitive rings,Ring statistics,Shortest path rings,Strong rings},
  number = {1}
}

@article{leroyAccurateAnalyticPotentials2009,
  title = {Accurate Analytic Potentials for {{Li2}}({{X}}\,{{$\Sigma$1g}}+) and {{Li2}}({{A}}\,{{$\Sigma$1u}}+) from 2 to 90 {{\AA}}, and the Radiative Lifetime of {{Li}}(2p)},
  author = {Le Roy, Robert J. and Dattani, Nikesh S. and Coxon, John A. and Ross, Amanda J. and Crozet, Patrick and Linton, Colan},
  year = {2009},
  month = nov,
  volume = {131},
  pages = {204309},
  issn = {0021-9606},
  doi = {10.1063/1.3264688},
  abstract = {Extensions of the recently introduced ``Morse/long-range'' (MLR) potential function form allow a straightforward treatment of a molecular state for which the inverse-power long-range potential changes character with internuclear separation. Use of this function in a direct-potential-fit analysis of a combination of new fluorescence data for L7,7i2{$<$}math display="inline" overflow="scroll" altimg="eq-00007.gif"{$><$}mrow{$><$}msub{$><$}mrow{$><$}mmultiscripts{$><$}mtext{$>$}L{$<$}/mtext{$><$}mprescripts{$><$}/mprescripts{$><$}none{$><$}/none{$><$}mrow{$><$}mn{$>$}7{$<$}/mn{$><$}mo{$>$},{$<$}/mo{$><$}mn{$>$}7{$<$}/mn{$><$}/mrow{$><$}/mmultiscripts{$><$}mtext{$>$}i{$<$}/mtext{$><$}/mrow{$><$}mn{$>$}2{$<$}/mn{$><$}/msub{$><$}/mrow{$><$}/math{$>$}, L6,6i2{$<$}math display="inline" overflow="scroll" altimg="eq-00008.gif"{$><$}mrow{$><$}msub{$><$}mrow{$><$}mmultiscripts{$><$}mtext{$>$}L{$<$}/mtext{$><$}mprescripts{$><$}/mprescripts{$><$}none{$><$}/none{$><$}mrow{$><$}mn{$>$}6{$<$}/mn{$><$}mo{$>$},{$<$}/mo{$><$}mn{$>$}6{$<$}/mn{$><$}/mrow{$><$}/mmultiscripts{$><$}mtext{$>$}i{$<$}/mtext{$><$}/mrow{$><$}mn{$>$}2{$<$}/mn{$><$}/msub{$><$}/mrow{$><$}/math{$>$}, and L6,7i2{$<$}math display="inline" overflow="scroll" altimg="eq-00009.gif"{$><$}mrow{$><$}msub{$><$}mrow{$><$}mmultiscripts{$><$}mtext{$>$}L{$<$}/mtext{$><$}mprescripts{$><$}/mprescripts{$><$}none{$><$}/none{$><$}mrow{$><$}mn{$>$}6{$<$}/mn{$><$}mo{$>$},{$<$}/mo{$><$}mn{$>$}7{$<$}/mn{$><$}/mrow{$><$}/mmultiscripts{$><$}mtext{$>$}i{$<$}/mtext{$><$}/mrow{$><$}mn{$>$}2{$<$}/mn{$><$}/msub{$><$}/mrow{$><$}/math{$>$} with previously reported data for the A({$\Sigma$}1+u){$<$}math display="inline" overflow="scroll" altimg="eq-00010.gif"{$><$}mrow{$><$}mi{$>$}A{$<$}/mi{$><$}mrow{$><$}mo{$>$}({$<$}/mo{$><$}mrow{$><$}msubsup{$><$}mrow{$><$}mmultiscripts{$><$}mi{$>\Sigma<$}/mi{$><$}mprescripts{$><$}/mprescripts{$><$}none{$><$}/none{$><$}mn{$>$}1{$<$}/mn{$><$}/mmultiscripts{$><$}/mrow{$><$}mi{$>$}u{$<$}/mi{$><$}mo{$>$}+{$<$}/mo{$><$}/msubsup{$><$}/mrow{$><$}mo{$>$}){$<$}/mo{$><$}/mrow{$><$}/mrow{$><$}/math{$>$} and X({$\Sigma$}1+g){$<$}math display="inline" overflow="scroll" altimg="eq-00011.gif"{$><$}mrow{$><$}mi{$>$}X{$<$}/mi{$><$}mrow{$><$}mo{$>$}({$<$}/mo{$><$}mrow{$><$}msubsup{$><$}mrow{$><$}mmultiscripts{$><$}mi{$>\Sigma<$}/mi{$><$}mprescripts{$><$}/mprescripts{$><$}none{$><$}/none{$><$}mn{$>$}1{$<$}/mn{$><$}/mmultiscripts{$><$}/mrow{$><$}mi{$>$}g{$<$}/mi{$><$}mo{$>$}+{$<$}/mo{$><$}/msubsup{$><$}/mrow{$><$}mo{$>$}){$<$}/mo{$><$}/mrow{$><$}/mrow{$><$}/math{$>$} states yields accurate, fully analytic potentials for both states, together with the analytic ``adiabatic'' Born\textendash Oppenheimer breakdown radial correction functions which are responsible for the difference between the interaction potentials and well depths for the different isotopologues. This analysis yields accurate well depths of De=8516.709({$\pm$}0.004){$<$}math display="inline" overflow="scroll" altimg="eq-00012.gif"{$><$}mrow{$><$}msub{$><$}mi mathvariant="fraktur"{$>$}D{$<$}/mi{$><$}mi{$>$}e{$<$}/mi{$><$}/msub{$><$}mo{$>$}={$<$}/mo{$><$}mn{$>$}8516.709{$<$}/mn{$><$}mrow{$><$}mo{$>$}({$<$}/mo{$><$}mrow{$><$}mo{$>\pm<$}/mo{$><$}mn{$>$}0.004{$<$}/mn{$><$}/mrow{$><$}mo{$>$}){$<$}/mo{$><$}/mrow{$><$}/mrow{$><$}/math{$>$} and 8516.774({$\pm$}0.004)\hspace{0.6em}cm-1{$<$}math display="inline" overflow="scroll" altimg="eq-00013.gif"{$><$}mrow{$><$}mn{$>$}8516.774{$<$}/mn{$><$}mrow{$><$}mo{$>$}({$<$}/mo{$><$}mrow{$><$}mo{$>\pm<$}/mo{$><$}mn{$>$}0.004{$<$}/mn{$><$}/mrow{$><$}mo{$>$}){$<$}/mo{$><$}/mrow{$><$}mtext{$>$}\hspace{0.6em}{$<$}/mtext{$><$}msup{$><$}mrow{$><$}mtext{$>$}cm{$<$}/mtext{$><$}/mrow{$><$}mrow{$><$}mo{$>-<$}/mo{$><$}mn{$>$}1{$<$}/mn{$><$}/mrow{$><$}/msup{$><$}/mrow{$><$}/math{$>$} and scattering lengths of 18.11({$\pm$}0.05){$<$}math display="inline" overflow="scroll" altimg="eq-00014.gif"{$><$}mrow{$><$}mn{$>$}18.11{$<$}/mn{$><$}mrow{$><$}mo{$>$}({$<$}/mo{$><$}mrow{$><$}mo{$>\pm<$}/mo{$><$}mn{$>$}0.05{$<$}/mn{$><$}/mrow{$><$}mo{$>$}){$<$}/mo{$><$}/mrow{$><$}/mrow{$><$}/math{$>$} and 23.84({$\pm$}0.05)\hspace{0.6em}\AA{$<$}math display="inline" overflow="scroll" altimg="eq-00015.gif"{$><$}mrow{$><$}mn{$>$}23.84{$<$}/mn{$><$}mrow{$><$}mo{$>$}({$<$}/mo{$><$}mrow{$><$}mo{$>\pm<$}/mo{$><$}mn{$>$}0.05{$<$}/mn{$><$}/mrow{$><$}mo{$>$}){$<$}/mo{$><$}/mrow{$><$}mtext{$>$}\hspace{0.6em}{$<$}/mtext{$><$}mtext{$>$}\AA{$<$}/mtext{$><$}/mrow{$><$}/math{$>$} for the ground-states of L7,7i2{$<$}math display="inline" overflow="scroll" altimg="eq-00016.gif"{$><$}mrow{$><$}msub{$><$}mrow{$><$}mmultiscripts{$><$}mtext{$>$}L{$<$}/mtext{$><$}mprescripts{$><$}/mprescripts{$><$}none{$><$}/none{$><$}mrow{$><$}mn{$>$}7{$<$}/mn{$><$}mo{$>$},{$<$}/mo{$><$}mn{$>$}7{$<$}/mn{$><$}/mrow{$><$}/mmultiscripts{$><$}mtext{$>$}i{$<$}/mtext{$><$}/mrow{$><$}mn{$>$}2{$<$}/mn{$><$}/msub{$><$}/mrow{$><$}/math{$>$} and L6,6i2{$<$}math display="inline" overflow="scroll" altimg="eq-00017.gif"{$><$}mrow{$><$}msub{$><$}mrow{$><$}mmultiscripts{$><$}mtext{$>$}L{$<$}/mtext{$><$}mprescripts{$><$}/mprescripts{$><$}none{$><$}/none{$><$}mrow{$><$}mn{$>$}6{$<$}/mn{$><$}mo{$>$},{$<$}/mo{$><$}mn{$>$}6{$<$}/mn{$><$}/mrow{$><$}/mmultiscripts{$><$}mtext{$>$}i{$<$}/mtext{$><$}/mrow{$><$}mn{$>$}2{$<$}/mn{$><$}/msub{$><$}/mrow{$><$}/math{$>$}, respectively, as well as improved atomic radiative lifetimes of {$\tau$}(2p)=27.1018({$\pm$}0.0014)\hspace{0.6em}ns{$<$}math display="inline" overflow="scroll" altimg="eq-00018.gif"{$><$}mrow{$><$}mi{$>\tau<$}/mi{$><$}mrow{$><$}mo{$>$}({$<$}/mo{$><$}mrow{$><$}mn{$>$}2{$<$}/mn{$><$}mi{$>$}p{$<$}/mi{$><$}/mrow{$><$}mo{$>$}){$<$}/mo{$><$}/mrow{$><$}mo{$>$}={$<$}/mo{$><$}mn{$>$}27.1018{$<$}/mn{$><$}mrow{$><$}mo{$>$}({$<$}/mo{$><$}mrow{$><$}mo{$>\pm<$}/mo{$><$}mn{$>$}0.0014{$<$}/mn{$><$}/mrow{$><$}mo{$>$}){$<$}/mo{$><$}/mrow{$><$}mtext{$>$}\hspace{0.6em}{$<$}/mtext{$><$}mtext{$>$}ns{$<$}/mtext{$><$}/mrow{$><$}/math{$>$} for L7i(2p){$<$}math display="inline" overflow="scroll" altimg="eq-00019.gif"{$><$}mrow{$><$}mmultiscripts{$><$}mtext{$>$}L{$<$}/mtext{$><$}mprescripts{$><$}/mprescripts{$><$}none{$><$}/none{$><$}mn{$>$}7{$<$}/mn{$><$}/mmultiscripts{$><$}mtext{$>$}i{$<$}/mtext{$><$}mrow{$><$}mo{$>$}({$<$}/mo{$><$}mrow{$><$}mn{$>$}2{$<$}/mn{$><$}mi{$>$}p{$<$}/mi{$><$}/mrow{$><$}mo{$>$}){$<$}/mo{$><$}/mrow{$><$}/mrow{$><$}/math{$>$} and 27.1024({$\pm$}0.0014)\hspace{0.6em}ns{$<$}math display="inline" overflow="scroll" altimg="eq-00020.gif"{$><$}mrow{$><$}mn{$>$}27.1024{$<$}/mn{$><$}mrow{$><$}mo{$>$}({$<$}/mo{$><$}mrow{$><$}mo{$>\pm<$}/mo{$><$}mn{$>$}0.0014{$<$}/mn{$><$}/mrow{$><$}mo{$>$}){$<$}/mo{$><$}/mrow{$><$}mtext{$>$}\hspace{0.6em}{$<$}/mtext{$><$}mtext{$>$}ns{$<$}/mtext{$><$}/mrow{$><$}/math{$>$} for L6i(2p){$<$}math display="inline" overflow="scroll" altimg="eq-00021.gif"{$><$}mrow{$><$}mmultiscripts{$><$}mtext{$>$}L{$<$}/mtext{$><$}mprescripts{$><$}/mprescripts{$><$}none{$><$}/none{$><$}mn{$>$}6{$<$}/mn{$><$}/mmultiscripts{$><$}mtext{$>$}i{$<$}/mtext{$><$}mrow{$><$}mo{$>$}({$<$}/mo{$><$}mrow{$><$}mn{$>$}2{$<$}/mn{$><$}mi{$>$}p{$<$}/mi{$><$}/mrow{$><$}mo{$>$}){$<$}/mo{$><$}/mrow{$><$}/mrow{$><$}/math{$>$}.},
  file = {/Users/shyue/Zotero/storage/F83ZJDXT/Le Roy et al. - 2009 - Accurate analytic potentials for Li2(X Σ1g+) and L.pdf;/Users/shyue/Zotero/storage/CLXLMBAQ/1.html},
  journal = {The Journal of Chemical Physics},
  number = {20}
}

@book{lesarIntroductionComputationalMaterials2013,
  title = {Introduction to {{Computational Materials Science}}},
  author = {LeSar, R},
  year = {2013},
  publisher = {{Cambridge University press}}
}

@article{leungElectronicStructureModeling2013,
  title = {Electronic {{Structure Modeling}} of {{Electrochemical Reactions}} at {{Electrode}}/{{Electrolyte Interfaces}} in {{Lithium Ion Batteries}}},
  author = {Leung, Kevin},
  year = {2013},
  month = jan,
  volume = {117},
  pages = {1539--1547},
  issn = {1932-7447},
  doi = {10.1021/jp308929a},
  abstract = {We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful to experimental conditions so far, and to emphasize to theorists that the inherently interdisciplinary nature of this subject requires bridging the gap between solid and liquid state perspectives. We consider liquid ethylene carbonate (EC) decomposition on lithium intercalated graphite, lithium metal, oxide-coated graphite, and spinel manganese oxide surfaces. These calculations are put in the context of more widely studied water-solid interfaces. Our main themes include kinetically controlled two-electron-induced reactions, the breaking of a previously much neglected chemical bond in EC, and electron tunneling. Future work on modeling batteries at atomic length scales requires capabilities beyond state-of-the-art, which emphasizes that applied battery research can and should drive fundamental science development.},
  file = {/Users/shyue/Zotero/storage/JHPP95IC/2013 - Leung - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C},
  number = {4}
}

@article{leungFirstPrinciplesModelingInitial2012,
  title = {First-{{Principles Modeling}} of the {{Initial Stages}} of {{Organic Solvent Decomposition}} on {{Li}} x {{Mn}} 2 {{O}} 4 ( 100 ) {{Surfaces}}},
  author = {Leung, Kevin},
  year = {2012},
  volume = {4},
  pages = {9852--9861},
  doi = {dx.doi.org/10.1021/jp212415x},
  abstract = {Density functional theory and ab initio molecular dynamics simulations are applied to investigate the initial steps of ethylene carbonate (EC) decomposition on spinel Li0.6Mn2O4(100) surfaces. EC is a key component of the electrolyte used in lithium ion batteries. We predict a slightly exothermic EC bond-breaking event on this oxide facet, which facilitates subsequent EC oxidation and proton transfer to the oxide surface. Both the proton and the partially decomposed EC fragment weaken the Mn-O ionic bonding network. Implications for an interfacial film made of decomposed electrolyte on cathode surfaces, and LixMn2O4 dissolution during power cycling, are discussed.},
  file = {/Users/shyue/Zotero/storage/44H8WXYS/2012 - Leung - J. Phys. Chem. C.pdf},
  journal = {J. Phys. Chem. C},
  number = {116}
}

@article{leungInitioMolecularDynamics2010,
  title = {Ab Initio Molecular Dynamics Simulations of the Initial Stages of Solid-Electrolyte Interphase Formation on Lithium Ion Battery Graphitic Anodes.},
  author = {Leung, Kevin and Budzien, Joanne L},
  year = {2010},
  volume = {12},
  pages = {6583--6586},
  issn = {1463-9076},
  doi = {10.1039/B925853A},
  abstract = {The decomposition of ethylene carbonate (EC) during the initial growth of solid-electrolyte interphase (SEI) films at the solvent-graphitic anode interface is critical to lithium ion battery operations. Ab initio molecular dynamics simulations of explicit liquid EC/graphite interfaces are conducted to study these electrochemical reactions. We show that carbon edge terminations are crucial at this stage, and that achievable experimental conditions can lead to surprisingly fast EC breakdown mechanisms, yielding decomposition products seen in experiments but not previously predicted.},
  file = {/Users/shyue/Zotero/storage/48338253/2010 - Leung, Budzien - Physical chemistry chemical physics PCCP.pdf;/Users/shyue/Zotero/storage/EFQSZH8S/Leung and Budzien - 2010 - Ab initio molecular dynamics simulations of the in.pdf},
  journal = {Physical chemistry chemical physics : PCCP},
  number = {25},
  pmid = {20502786}
}

@article{leungPredictingVoltageDependence2015,
  title = {Predicting the Voltage Dependence of Interfacial Electrochemical Processes at Lithium-Intercalated Graphite Edge Planes},
  author = {Leung, Kevin},
  year = {2015},
  volume = {17},
  pages = {1637--1643},
  issn = {1463-9076},
  doi = {10.1039/C4CP04494K},
  abstract = {The applied potential governs lithium-intercalation and electrode passivation reactions in lithium ion batteries, but are challenging to calibrate in condensed phase DFT calculations. In this work, the "anode potential" of charge-neutral lithium-intercalated graphite (LiC6) with oxidized edge planes is computed as a function of Li-content (nLi) at edge planes, using ab initio molecular dynamics (AIMD), a previously introduced Li(+) transfer free energy method, and the experimental Li(+)/Li(s) value as reference. The voltage assignments are corroborated using explicit electron transfer from fluoroethylene carbonate radical anion markers. PF6(-) is shown to decompose electrochemically (i.e., not just thermally) at low potentials imposed by our voltage calibration technique. We demonstrate that excess electrons reside in localized states-in-the-gap in the organic carbonate liquid region, which is not semiconductor-like (band-state-like) as widely assumed in the literature.},
  file = {/Users/shyue/Zotero/storage/GLD4F3QG/2015 - Leung - Phys. Chem. Chem. Phys.pdf;/Users/shyue/Zotero/storage/WRPKJ72M/2015 - Leung - Phys. Chem. Chem. Phys(2).pdf},
  journal = {Phys. Chem. Chem. Phys.},
  number = {3},
  pmid = {25438093}
}

@article{leungStabilitySolidElectrolyte2016,
  title = {Stability of {{Solid Electrolyte Interphase Components}} on {{Lithium Metal}} and {{Reactive Anode Material Surfaces}}},
  author = {Leung, Kevin and Soto, Fernando A. and Hankins, Kie and Balbuena, Perla B. and Harrison, Katharine L.},
  year = {2016},
  pages = {acs.jpcc.5b11719},
  issn = {1932-7447},
  doi = {10.1021/acs.jpcc.5b11719},
  file = {/Users/shyue/Zotero/storage/X8CA7ZDV/2016 - Leung et al. - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C}
}

@article{leviSolidStateElectrochemicalKinetics1999,
  title = {Solid-{{State Electrochemical Kinetics}} of {{Li}}-{{Ion Intercalation}} into {{Li}}[Sub 1-x]{{CoO}}[Sub 2]: {{Simultaneous Application}} of {{Electroanalytical Techniques SSCV}}, {{PITT}}, and {{EIS}}},
  author = {Levi, M. D. and Salitra, G. and Markovsky, B. and Teller, H. and Aurbach, D. and Heider, Udo and Heider, Lilia},
  year = {1999},
  volume = {146},
  pages = {1279},
  issn = {00134651},
  doi = {10.1149/1.1391759},
  abstract = {The electroanalytical behavior of thin Li12xCoO2 electrodes is elucidated by the simultaneous application of three electroanalytical techniques: slow-scan-rate cyclic voltammetry (SSCV), potentiostatic intermittent titration technique, and electrochemical impedance spectroscopy. The data were treated within the framework of a simple model expressed by a Frumkin-type sorption isotherm. The experimental SSCV curves were well described by an equation combining such an isotherm with the Butler-Volmer equation for slow interfacial Li-ion transfer. The apparent attraction constant was 24.2, which is characteristic of a quasi-equilibrium, first-order phase transition. Impedance spectra reflected a process with the following steps: Li1 ion migration in solution, Li1 ion migration through surface films, strongly potential-dependent charge-transfer resistance, solid-state Li1 diffusion, and accumulation of the intercalants into the host materials. An excellent fit was found between these spectra and an equivalent circuit, including a Voigt-type analog (Li1 migration through multilayer surface films and charge transfer) in series with a finite-length Warburg-type element (Li1 solid-state diffusion), and a capacitor (Li accumulation). In this paper, we compare the solid-state diffusion time constants and the differential intercalation capacities obtained by the three electroanalytical techniques.},
  file = {/Users/shyue/Zotero/storage/KFPKUQ2Z/1999 - Levi et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {4}
}

@article{lewandowskiCarbonionicLiquidDoublelayer2004,
  title = {Carbon-Ionic Liquid Double-Layer Capacitors},
  author = {Lewandowski, A and Galinski, M},
  year = {2004},
  volume = {65},
  pages = {281--286},
  issn = {0022-3697},
  doi = {10.1016/j.jpcs.2003.09.009},
  abstract = {A series of electrochemical capacitors, based on activated carbon powders (ACP, specific surface area 870 and 2600 m(2)/g) and ionic liquids as electrolytes, were prepared and tested. The ionic liquids consisted of 1-ethyl-3-methyl imidazolium (EMIm(+)), 1-butyl-3-methyl imidazolium (BMIm(+)) and 1-methyl-1-propyl pyrrolidinium (BMPy+) cations, as well as of tetrafluoroborate, hexafluorophosphate and bis((trifluoromethyl)sulfonyl) imide anions. A typical capacitor consisted of two electrodes each with a mass of ca. 15-30 mg, and showed a capacity of ca. 0.35-1.5 F; this leads to a specific capacity of the carbon electrode material within the range of 45 (ACP 870 m(2)/g)-180 F/g (ACP 2600 m(2)/g). The specific capacity expressed versus total surface of carbon material was within the range of 5.2-6.9 muF/cm(2). The electrochemical stability window of ionic liquids determined at the glassy carbon electrode is within the range of ca. 3.0-4.2 V. The energy stored in a capacitor based on activated carbons and ionic liquids may be high, due to a broad practical electrochemical stability window of ca. 3 V. Ionic liquids are characterised by negligible vapour pressure; such a capacitor emits no volatile organic compounds and may be regarded as environmentally friendly. (C) 2003 Elsevier Ltd. All rights reserved.},
  file = {/Users/shyue/Zotero/storage/X38IM9SV/2004 - Lewandowski, Galinski - Journal of Physics and Chemistry of Solids.pdf},
  journal = {Journal of Physics and Chemistry of Solids}
}

@article{lewandowskiCyclingRatePerformance2010,
  title = {Cycling and Rate Performance of {{Li}}\textendash{{LiFePO4}} Cells in Mixed {{FSI}}\textendash{{TFSI}} Room Temperature Ionic Liquids},
  author = {Lewandowski, a P. and Hollenkamp, a F. and Donne, S.W. and Best, a S.},
  year = {2010},
  volume = {195},
  pages = {2029--2035},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2009.10.059},
  file = {/Users/shyue/Zotero/storage/TYJT6WH2/2010 - Lewandowski et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  number = {7}
}

@article{lewandowskiIonicLiquidsElectrolytes2009,
  title = {Ionic Liquids as Electrolytes for {{Li}}-Ion Batteries\textemdash{{An}} Overview of Electrochemical Studies},
  author = {Lewandowski, Andrzej and {\'S}widerska-Mocek, Agnieszka},
  year = {2009},
  volume = {194},
  pages = {601--609},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2009.06.089},
  journal = {Journal of Power Sources},
  number = {2}
}

@article{lewandowskiLithiummetalPotentialLi2010,
  title = {Lithium-Metal Potential in {{Li}}+ Containing Ionic Liquids},
  author = {Lewandowski, Andrzej and {Swiderska-Mocek}, Agnieszka},
  year = {2010},
  volume = {40},
  pages = {515--524},
  issn = {0021-891X},
  doi = {10.1007/s10800-009-0023-z},
  file = {/Users/shyue/Zotero/storage/TBEBNXPC/2010 - Lewandowski, Swiderska-Mocek - Journal of Applied Electrochemistry.pdf},
  journal = {Journal of Applied Electrochemistry},
  keywords = {á,ionic liquid á lithium-ion,lithium-metal potential á lithium,reference},
  number = {3}
}

@article{lewandowskiPropertiesLiMn2O4Cathode2010,
  title = {Properties of {{LiMn2O4}} Cathode in Electrolyte Based on {{N}}-Methyl-{{N}}-Propylpiperidinium Bis(Trifluoromethanesulfonyl)Imide},
  author = {Lewandowski, Andrzej and {\'S}widerska-Mocek, Agnieszka and Acznik, Ilona},
  year = {2010},
  month = feb,
  volume = {55},
  pages = {1990--1994},
  issn = {00134686},
  doi = {10.1016/j.electacta.2009.11.020},
  journal = {Electrochimica Acta},
  number = {6}
}

@article{lewandowskiPropertiesLithiumGraphite2009,
  title = {Properties of the Lithium and Graphite\textendash Lithium Anodes in {{N}}-Methyl-{{N}}-Propylpyrrolidinium Bis(Trifluoromethanesulfonyl)Imide},
  author = {Lewandowski, Andrzej and {\'S}widerska-Mocek, Agnieszka},
  year = {2009},
  month = oct,
  volume = {194},
  pages = {502--507},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2009.05.029},
  journal = {Journal of Power Sources},
  number = {1}
}

@article{lewandowskiRelativeMolarGibbs2003,
  title = {Relative Molar {{Gibbs}} Energies of Cation Transfer from a Molecular Liquid to Ionic Liquids at 298.15 {{K}}},
  author = {Lewandowski, A. and Stepniak, I.},
  year = {2003},
  month = aug,
  volume = {5},
  pages = {4215},
  issn = {1463-9076},
  doi = {10.1039/b305734h},
  file = {/Users/shyue/Zotero/storage/AUYX53X7/2003 - Lewandowski, Stepniak - Physical Chemistry Chemical Physics.pdf},
  journal = {Physical Chemistry Chemical Physics},
  language = {en},
  number = {19}
}

@article{lewisMolecularModelingEnvironmentally2004,
  title = {Molecular {{Modeling}} of Environmentally Important Processes: {{Reduction}} Potentials},
  author = {Lewis, A and Bumpus, J A and Truhlar, D G and Cramer, C J},
  year = {2004},
  month = apr,
  volume = {81},
  pages = {596--604},
  issn = {0021-9584},
  file = {/Users/shyue/Zotero/storage/N5PCFM93/2004 - Lewis et al. - Journal of Chemical Education.pdf},
  journal = {Journal of Chemical Education}
}

@article{lewisStructureElectronicProperties1998,
  title = {Structure and Electronic Properties of Amorphous Indium Phosphide from First Principles},
  author = {Lewis, Laurent and De Vita, Alessandro and Car, Roberto},
  year = {1998},
  volume = {57},
  pages = {1594--1606},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.57.1594},
  file = {/Users/shyue/Zotero/storage/L9ZVUSX3/1998 - Lewis, De Vita, Car - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {3}
}

@article{liAchievingHighQuantum2017,
  title = {Achieving High Quantum Efficiency Narrow-Band {$\beta$}-{{Sialon}}:{{Eu2}}+ Phosphors for High-Brightness {{LCD}} Backlights by Reducing the {{Eu3}}+ Luminescence Killer},
  author = {Li, Shuxing and Wang, Le and Tang, Daiming and Cho, Yujin and Liu, Xuejian and Zhou, Xingtai and Lu, Lu and Zhang, Lin and Takeda, Takashi and Hirosaki, Naoto and Xie, Rong-Jun},
  year = {2017},
  pages = {acs.chemmater.7b04605},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.7b04605},
  file = {/Users/shyue/Zotero/storage/623MTYIK/2017 - Li et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{liAdvancedRedPhosphors2016,
  title = {Advanced Red Phosphors for White Light-Emitting Diodes},
  author = {Li, Junhao and Yan, Jing and Wen, Dawei and Khan, Wasim Ullah and Shi, Jianxin and Wu, Mingmei and Su, Qiang and Tanner, Peter A.},
  year = {2016},
  volume = {4},
  pages = {8611--8623},
  issn = {2050-7526},
  doi = {10.1039/C6TC02695H},
  file = {/Users/shyue/Zotero/storage/VUP782Q5/2016 - Li et al. - J. Mater. Chem. C.pdf},
  journal = {J. Mater. Chem. C},
  number = {37}
}

@article{liangConductionCharacteristicsLithium1973,
  title = {Conduction {{Characteristics}} of the {{Lithium Iodide}}-{{Aluminum Oxide Solid Electrolytes}}},
  author = {Liang, C. C.},
  year = {1973},
  volume = {120},
  pages = {1289},
  issn = {00134651},
  doi = {10.1149/1.2403248},
  file = {/Users/shyue/Zotero/storage/KH2YCFTF/1973 - Liang - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {10}
}

@article{liangFusedHeteroaromaticOrganic2013,
  title = {Fused {{Heteroaromatic Organic Compounds}} for {{High}}-{{Power Electrodes}} of {{Rechargeable Lithium Batteries}}},
  author = {Liang, Yanliang and Zhang, Peng and Yang, Siqi and Tao, Zhanliang and Chen, Jun},
  year = {2013},
  month = jan,
  pages = {n/a--n/a},
  issn = {16146832},
  doi = {10.1002/aenm.201200947},
  abstract = {Organic redox compounds are emerging electrode materials for rechargeable lithium batteries. However, their electrically insulating nature plagues effi cient charge transport within the electroactive bulk. Alternative to the popular solution of elaborating nanocomposite materials, herein we report on a molecular-level engineering strategy towards high-power organic electrode materials with multi-electron reactions. Systematic comparisons of anthraquinone analogues incorporating fused heteroaromatic structures as cathode materials in rechargeable lithium batteries reveal that the judicious incorporation of heteroaromatics improves the cell performance in terms of specifi c gravimetric capacity, working potential, rate capability, and cyclability. Combination studies with morphological observation, electrochemical impedance characterization, and theoretical modeling provide insight into the advantage of heteroaromatic building blocks. In particular, benzofuro[5,6- b ]furan-4,8-dione ( BFFD ) bearing furan moeities shows a reversible capacity of 181 mAh g - 1 when charged/discharged at 100C, corresponding to a power density of 29.8 kW kg - 1 . These results have pointed to a general design route of high-rate organic electrode materials by rational functionalization of redox compounds with appropriate heteroaromatic units as versatile structural tools.},
  file = {/Users/shyue/Zotero/storage/Z6ZMTA6E/2013 - Liang et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@article{liangMolecularDynamicsSimulations2014,
  title = {Molecular Dynamics Simulations of {{CO2}} Reduction on {{Cu}}(111) and {{Cu}}/{{ZnO}}(10 0) Using Charge Optimized Many Body Potentials},
  author = {Liang, Tao and Cheng, Yu-Ting and Nie, Xiaowa and Luo, Wenjia and Asthagiri, Aravind and Janik, Michael J. and Andrews, Evan and Flake, John and Sinnott, Susan B.},
  year = {2014},
  month = jul,
  volume = {52},
  pages = {84--87},
  issn = {15667367},
  doi = {10.1016/j.catcom.2013.11.033},
  abstract = {Density functional theory (DFT) calculations and classical molecular dynamics (MD) simulations with charge optimized many body (COMB) empirical potentials are used to examine the electrocatalytic CO2 reduction behavior of Cu(111) surfaces and Cu in the form of either a monolayer or nanoparticle supported on ZnO(10 1 0). The MD simulations primarily focus on reactions starting from key intermediates as identified by the DFT calculations. The products formed in the simulations agree well with those that are experimentally measured, which suggests these computational methods can both describe and provide improved understanding of the fundamentals associated with the catalytic reduction of CO2.},
  file = {/Users/shyue/Zotero/storage/ZS397X4M/Liang et al. - 2014 - Molecular dynamics simulations of CO2 reduction on.pdf},
  journal = {Catalysis Communications},
  language = {en}
}

@article{liangSynthesisPhotoluminescenceCharacteristics2008,
  title = {Synthesis and Photoluminescence Characteristics of Color-Tunable {{BaY}}[Sub 2]{{ZnO}}[Sub 5]:{{Eu}}[Sup 3+] Phosphors},
  author = {Liang, Chih-Hao and Chang, Yee-Cheng and Chang, Yee-Shin},
  year =

license_type: permissive

branch_name: refs/heads/master

extension: bib