text:
thesis of {{Ti2Nb10O29}}/{{C}} Composite as an Anode Material for Lithium-Ion Batteries},
  author = {Liu, Guangyin and Jin, Bo and Zhang, Ruixue and Bao, Keyan and Xie, Haiquan and Guo, Jiali and Wei, Ming and Jiang, Qing},
  year = {2016},
  volume = {41},
  pages = {14807--14812},
  issn = {03603199},
  doi = {10.1016/j.ijhydene.2016.06.017},
  abstract = {A simple synthesis of Ti2Nb10O29/C (TNO/C) composite has been developed, based on a solid state reaction method. The as-prepared TNO/C composite displays good discharge capacity, cycle stability and rate capability with the discharge capacity of 255.7 mAh g-1over 100 cycles at 1 C, and even at 5 and 10 C, the discharge capacities of 224.8 and 194 mAh g-1can be obtained after 100 cycles, respectively. The good electrochemical performance demonstrates that TNO/C could be a promising candidate as an anode material for high-energy-density lithium-ion batteries.},
  file = {/Users/shyue/Zotero/storage/UV38VDRH/2016 - Liu et al. - International Journal of Hydrogen Energy.pdf},
  journal = {International Journal of Hydrogen Energy},
  keywords = {Anode material,Lithium-ion batteries,Solid state reaction method,Titanium-niobium oxides},
  number = {33}
}

@article{livetDiffractionCoherentXray2007,
  title = {Diffraction with a Coherent {{X}}-Ray Beam: Dynamics and Imaging},
  author = {Livet, Fr{\'e}d{\'e}ric},
  year = {2007},
  month = mar,
  volume = {63},
  pages = {87--107},
  issn = {0108-7673},
  doi = {10.1107/S010876730605570X},
  abstract = {Methods for carrying out coherent X-ray scattering experiments are reviewed. The brilliance of the available synchrotron sources, the characteristics of the existing optics, the various ways of obtaining a beam of controlled coherence properties and the detectors used are summarized. Applications in the study of the dynamics of speckle patterns are described. In the case of soft condensed matter, the movement of inclusions like fillers in polymers or colloidal particles can be observed and these can reflect polymer or liquid-crystal fluctuations. In hard condensed-matter problems, like phase transitions, charge-density waves or phasons in quasicrystals, the study of speckle fluctuations provides new time-resolved methods. In the domain of lensless imaging, the coherent beam gives the modulus of the sample Fourier transform. If oversampling conditions are fulfilled, the phase can be obtained and the image in the direct space can be reconstructed. The forthcoming improvements of all these techniques are discussed.},
  journal = {Acta Crystallographica Section A Foundations of Crystallography},
  language = {en},
  number = {2},
  pmid = {17301470}
}

@article{llanosSynthesisStructuralCharacterization1993,
  title = {Synthesis and Structural Characterization of Two Intercalated Lithium and Sodium Copper Iron Selenides: {{LiCuFeSe2}} and {{NaCuFeSe2}}},
  author = {Llanos, J and Contrerasortega, C and Paez, J and Guzman, M and Mujica, C},
  year = {1993},
  month = nov,
  volume = {201},
  pages = {103--104},
  issn = {09258388},
  doi = {10.1016/0925-8388(93)90867-M},
  file = {/Users/shyue/Zotero/storage/WL3TEPPP/1993 - Llanos et al. - Journal of Alloys and Compounds.pdf},
  journal = {Journal of Alloys and Compounds},
  number = {1-2}
}

@article{loAnionReductionDominated2013,
  title = {Anion {{Reduction Dominated Cathodic Limit}} of {{Metal}}-{{Free Ionic Liquid}}: {{Experimental}} and {{Theoretical Proofs}}.},
  author = {Lo, Nai-Chang and Chen, Hsing-Yin and Chang, Wan-Jung and Lu, Chi-Yu and Chen, Ping-Yu and Chen, Po-Yu},
  year = {2013},
  month = oct,
  issn = {1520-5207},
  doi = {10.1021/jp408631p},
  abstract = {The cathodic limit of the electrochemical window in the second-generation ionic liquids (composed of air- and water-stable metal-free cations and anions) is traditionally believed to be determined by the reduction of the cation. More and more exceptions, however, were found in various ionic liquids. In this study, the cathodic limit of the electrochemical window in 1-butyl-1-methylpyrrolidinium salicylate ionic liquid (BMP-SAL IL) was studied. It has been found that the cathodic limit of BMP-SAL is determined by the reduction of SAL- anion rather than the reduction of BMP+ cation. The cyclic voltammetric behavior, NMR spectra, and MALDI-TOF MS spectra of BMP-SAL recorded before and after the IL was electrolyzed at the cathodic limit provide sufficient evidences that the major reaction at the cathodic limit of BMP-SAL is the reduction of SAL- anion. The theoretical calculations support the experimental data and the results indicate that anion reduction dominated cathodic limit should be a common phenomenon in ionic liquids.},
  file = {/Users/shyue/Zotero/storage/8EU2XL7K/2013 - Lo et al. - The journal of physical chemistry. B.pdf},
  journal = {The journal of physical chemistry. B},
  pmid = {24107181}
}

@article{locatiInteractionCarbonDioxide2009,
  title = {Interaction between Carbon Dioxide and Ionic Liquids: {{Novel}} Electrolyte Candidates for Safer {{Li}}-Ion Batteries},
  author = {Locati, C and Lafont, U and Peters, CJ and Kelder, EM},
  year = {2009},
  volume = {189},
  pages = {454--457},
  doi = {10.1016/j.jpowsour.2008.12.086},
  file = {/Users/shyue/Zotero/storage/4KG528BH/2009 - Locati et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources}
}

@article{logadottirBronstedEvansPolanyi2001,
  title = {The {{Br\o nsted}}\textendash{{Evans}}\textendash{{Polanyi Relation}} and the {{Volcano Plot}} for {{Ammonia Synthesis}} over {{Transition Metal Catalysts}}},
  author = {Logadottir, a},
  year = {2001},
  month = jan,
  volume = {197},
  pages = {229--231},
  issn = {00219517},
  doi = {10.1006/jcat.2000.3087},
  abstract = {Using density functional calculations we show that there is an essentially linear relationship between the activation energy for N2 dissociation and the binding energy of atomic nitrogen on a range of transition metal surfaces. This relation, known as the Br\o nsted\textendash{} Evans\textendash Polanyi relation, is further shown to depend on the structure of the active site. The consequences of the Br\o nsted\textendash Evans\textendash Polanyi relation in terms of the kinetics of the ammonia synthesis process under industrial conditions are discussed, and it is shown that the relation leads to a volcano-type dependence of the catalytic activity on the nitrogen heat of adsorption. The results show that density functional calculations can predict the relative catalytic activity of different transition metals.},
  file = {/Users/shyue/Zotero/storage/32QK7UYR/2001 - Logadottir - Journal of Catalysis.pdf},
  journal = {Journal of Catalysis},
  keywords = {dft calculations,kinetic,n 2 dissociation,transition},
  number = {2}
}

@article{longoTransitionMetalOrdering2016,
  title = {Transition {{Metal Ordering Optimization}} for {{High}}-{{Reversible Capacity Positive Electrode Materials}} in the {{Li}}-{{Ni}}-{{Co}}-{{Mn Pseudoquaternary System}}},
  author = {Longo, Roberto C. and Kong, Fantai and Liang, Chaoping and Yeon, Dong-Hee and Yoon, Jaegu and Park, Jinhwan and Doo, Seok Gwang and Cho, Kyeongjae},
  year = {2016},
  pages = {acs.jpcc.6b02240},
  issn = {1932-7447},
  doi = {10.1021/acs.jpcc.6b02240},
  file = {/Users/shyue/Zotero/storage/LCC335CK/2016 - Longo et al. - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C}
}

@article{longSynthesisCubicSrCoO2011,
  title = {Synthesis of Cubic {{SrCoO}} \textbackslash textlesssub\textbackslash textgreater3\textbackslash textless/Sub\textbackslash textgreater Single Crystal and Its Anisotropic Magnetic and Transport Properties},
  author = {Long, Youwen and Kaneko, Yoshio and Ishiwata, Shintaro and Taguchi, Yasujiro and Tokura, Yoshinori},
  year = {2011},
  volume = {23},
  pages = {245601},
  issn = {0953-8984},
  doi = {10.1088/0953-8984/23/24/245601},
  file = {/Users/shyue/Zotero/storage/AAFW5WTA/2011 - Long et al. - Journal of Physics Condensed Matter(2).pdf;/Users/shyue/Zotero/storage/PKEB8IQC/2011 - Long et al. - Journal of Physics Condensed Matter.pdf},
  journal = {Journal of Physics: Condensed Matter},
  number = {24}
}

@article{lonieIdentifyingDuplicateCrystal2012,
  title = {Identifying Duplicate Crystal Structures: {{XtalComp}}, an Open-Source Solution},
  author = {Lonie, David C. and Zurek, Eva},
  year = {2012},
  month = mar,
  volume = {183},
  pages = {690--697},
  issn = {00104655},
  doi = {10.1016/j.cpc.2011.11.007},
  file = {/Users/shyue/Zotero/storage/5YUHSX9P/2012 - Lonie, Zurek - Computer Physics Communications.pdf},
  journal = {Computer Physics Communications},
  keywords = {7,8 structure and lattice,classification,computational crystallography,crystal,crystalline,duplicate,dynamics,external routines,libraries,matching,similarity,structure},
  number = {3}
}

@article{lopesPotentialEnergyLandscape2008,
  title = {Potential {{Energy Landscape}} of {{Bis}} (Fluorosulfonyl) Amide},
  author = {Lopes, JN Canongia and Shimizu, K and P{\'a}dua, AAH and Umebayashi, Y and Fukuda, S and Fujii, K and Ishiguro, S},
  year = {2008},
  volume = {112},
  pages = {9449--9455},
  file = {/Users/shyue/Zotero/storage/4WUJMNVW/2008 - Lopes et al. - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B}
}

@article{lopez-bermudezLithiumionConductivityLi2016,
  title = {Lithium-Ion Conductivity in {{Li}} \textbackslash textlesssub\textbackslash textgreater6\textbackslash textless/Sub\textbackslash textgreater {{Y}}({{BO}} \textbackslash textlesssub\textbackslash textgreater3\textbackslash textless/Sub\textbackslash textgreater ) \textbackslash textlesssub\textbackslash textgreater3\textbackslash textless/Sub\textbackslash textgreater : A Thermally and Electrochemically Robust Solid Electrolyte},
  author = {{Lopez-Bermudez}, Beatriz and Zeier, Wolfgang G. and Zhou, Shiliang and Lehner, Anna J. and Hu, Jerry and Scanlon, David O. and Morgan, Benjamin J. and Melot, Brent C.},
  year = {2016},
  volume = {4},
  pages = {6972--6979},
  issn = {2050-7488},
  doi = {10.1039/C5TA09436D},
  file = {/Users/shyue/Zotero/storage/HW9CWSDF/2016 - Lopez-Bermudez et al. - J. Mater. Chem. A.pdf},
  journal = {J. Mater. Chem. A},
  number = {18}
}

@article{lopez-martinAnionCationEffects2007,
  title = {Anion and Cation Effects on Imidazolium Salt Melting Points: A Descriptor Modelling Study},
  author = {{Lopez-Martin}, I and Burello, E and Davey, PN and Seddon, KR and Rothenberg, G},
  year = {2007},
  volume = {8},
  pages = {690--695},
  doi = {10.1002/cphc.200600637},
  file = {/Users/shyue/Zotero/storage/TWD35LA3/2007 - Lopez-Martin et al. - ChemPhysChem.pdf},
  journal = {ChemPhysChem}
}

@article{lopezTunableTiTi2013,
  title = {Tunable {{Ti}} 4+ /{{Ti}} 3+ {{Redox Potential}} in the {{Presence}} of {{Iron}} and {{Calcium}} in {{NASICON}}-{{Type Related Phosphates}} as {{Electrodes}} for {{Lithium Batteries}}},
  author = {L{\'o}pez, Mar{\'i}a C. and Ortiz, Gregorio F and Lavela, Pedro and Tirado, Jos{\'e} Luis and Stoyanova, Radostina and Zhecheva, Ekaterina},
  year = {2013},
  month = oct,
  pages = {131003110616006},
  issn = {0897-4756},
  doi = {10.1021/cm4020282},
  abstract = {Cathode materials with the general stoichiometry Li1.2+xTi1.9-xFexCa0.1(PO4)3 (0 {$\leq$} x {$\leq$} 0.4) and Li1+2xTi2-xCax(PO4)3 (0.1 {$\leq$} x {$\leq$} 0.5) were prepared by a sol-gel method followed by annealing at 750 \textdegree C in Ar. These samples were investigated by powder X-ray diffraction analysis, electron paramagnetic resonance and 59Fe M\"ossbauer spectroscopy, scanning electron microscopy micrographs, and electrochemical lithium intercalation. The NASICON-type structure belongs to the R{$\overline 3$}c space group. Upon substitution of Ti4+, the c/a ratio and cell volume increased as a result of the higher ionic radii of Ca2+(1.14 \textbackslash AA), Fe2+ (0.92 \textbackslash AA), and Fe3+ (0.785 \textbackslash AA) compared to those for Ti4+ (0.745 \textbackslash AA). Although calcium is not electroactive versus lithium, the electrochemical Li insertion was significantly affected by the presence of calcium ions in the NASICON-type structure. The determination of oxidation state of titanium ions in Ca-substituted orthophosphates showed that tetrahedrally coordinated Ti3+ ions in the Li-rich end composition participate in the electrochemical reaction of intercalation of Li+ shifting the potential of reaction from 2.5 to 2.8 V in charge. The role of iron is elucidated with the use of 57Fe M\"ossbauer spectroscopy. The Fe2+ observed in the as-prepared electrode is completely oxidized to Fe3+ in the first charge. Successive discharge/charge of lithium test cells evidenced the involvement of the whole iron content in the reaction undergoing at 2.8 V. Stable capacities ranging between 126 and 131 mA{$\cdot$}h/ g after 100 cycles and about 120 mA{$\cdot$}h/g after 60 cycles are recorded for Li1.2+xTi1.9-xFexCa0.1(PO4)3 (x = 0.1-0.4) and Li1+2xTi2-xCax(PO4)3 based electrodes (x = 0.1-0.5), respectively.},
  journal = {Chemistry of Materials},
  keywords = {̈ sbauer spectroscopy,57 fe mo s,calcium and iron substitution,epr spectroscopy,lithium intercalation,lithium titanium phosphate,materials for,search for new electrodes,there is a persistent,tunable redox potential}
}

@article{lopezUnnoticedInorganicSolid2014,
  title = {An {{Unnoticed Inorganic Solid Electrolyte}}: {{Dilithium Sodium Phosphate}} with the {{Nalipoite Structure}}},
  author = {L{\'o}pez, Mar{\'i}a C. and Ortiz, Gregorio F and {Arroyo-de Dompablo}, Elena M. and Tirado, Jos{\'e} L},
  year = {2014},
  month = feb,
  pages = {140206074118008},
  issn = {0020-1669},
  doi = {10.1021/ic4030537},
  abstract = {Solid electrolytes are crucial in the development of advanced lithium batteries and related technologies. Orthorhombic Li2NaPO4 (nalipoite) was synthesized, and its ionic conductivity compared very favorably with that of Li3PO4. The potential applicability of Li3-xNaxPO4 as a lithium ion solid electrolyte was investigated for first time. First-principles DFT calculations were used to evaluate the possibilities of preparing other crystal structures.},
  journal = {Inorganic Chemistry}
}

@article{lorenzPreciseDeterminationBond1997,
  title = {Precise Determination of the Bond Percolation Thresholds and Finite-Size Scaling Corrections for the s.c., f.c.c., and b.c.c. Lattices},
  author = {Lorenz, Christian D. and Ziff, Robert M.},
  year = {1997},
  volume = {57},
  pages = {230--236},
  issn = {1063-651X},
  doi = {10.1103/PhysRevE.57.230},
  abstract = {Extensive Monte-Carlo simulations were performed to study bond percolation on the simple cubic (s.c.), face-centered cubic (f.c.c.), and body-centered cubic (b.c.c.) lattices, using an epidemic kind of approach. These simulations provide very precise values of the critical thresholds for each of the lattices: pc(s.c.) = 0.248 812 6(5), pc(f.c.c.) = 0.120 163 5(10), and pc(b.c.c.) = 0.180 287 5(10). For p close to pc, the results follow the expected finite-size and scaling behavior, with values for the Fisher exponent \$tau\$ (2.189(2)), the finite-size correction exponent \$omega\$ (0.64(2)), and the scaling function exponent \$sigma\$ (0.445(1)) confirmed to be universal.},
  file = {/Users/shyue/Zotero/storage/ZGMPKDDV/1997 - Lorenz, Ziff - Unknown.pdf},
  number = {1}
}

@article{losegoEffectsChemicalBonding2012,
  title = {Effects of Chemical Bonding on Heat Transport across Interfaces.},
  author = {Losego, Mark D and Grady, Martha E and Sottos, Nancy R and Cahill, David G and Braun, Paul V},
  year = {2012},
  month = jun,
  volume = {11},
  pages = {502--6},
  issn = {1476-1122},
  doi = {10.1038/nmat3303},
  abstract = {Interfaces often dictate heat flow in micro- and nanostructured systems. However, despite the growing importance of thermal management in micro- and nanoscale devices, a unified understanding of the atomic-scale structural features contributing to interfacial heat transport does not exist. Herein, we experimentally demonstrate a link between interfacial bonding character and thermal conductance at the atomic level. Our experimental system consists of a gold film transfer-printed to a self-assembled monolayer (SAM) with systematically varied termination chemistries. Using a combination of ultrafast pump-probe techniques (time-domain thermoreflectance, TDTR, and picosecond acoustics) and laser spallation experiments, we independently measure and correlate changes in bonding strength and heat flow at the gold-SAM interface. For example, we experimentally demonstrate that varying the density of covalent bonds within this single bonding layer modulates both interfacial stiffness and interfacial thermal conductance. We believe that this experimental system will enable future quantification of other interfacial phenomena and will be a critical tool to stimulate and validate new theories describing the mechanisms of interfacial heat transport. Ultimately, these findings will impact applications, including thermoelectric energy harvesting, microelectronics cooling, and spatial targeting for hyperthermal therapeutics.},
  file = {/Users/shyue/Zotero/storage/3RJMQFBE/2012 - Losego et al. - Nature materials.pdf},
  journal = {Nature materials},
  number = {6},
  pmid = {22522593}
}

@article{loseyStructuralVariationLithiophiliteTriphylite2004,
  title = {Structural {{Variation}} in the {{Lithiophilite}}-{{Triphylite Series}} and {{Other Olivine}}-{{Group Structures}}},
  author = {Losey, a. and Rakovan, J. and Hughes, J. M. and a. Francis, C. and Dyar, M. D.},
  year = {2004},
  month = aug,
  volume = {42},
  pages = {1105--1115},
  issn = {0008-4476},
  doi = {10.2113/gscanmin.42.4.1105},
  file = {/Users/shyue/Zotero/storage/HCF6Z9TH/2004 - Losey et al. - The Canadian Mineralogist.pdf},
  journal = {The Canadian Mineralogist},
  keywords = {crystal structure,lithiophilite,lithium storage electrodes,olivine structure,triphylite},
  number = {4}
}

@article{lotschRelevanceSolidElectrolytes2017,
  title = {Relevance of Solid Electrolytes for Lithium-Based Batteries: {{A}} Realistic View},
  author = {Lotsch, Bettina V and Maier, Joachim},
  year = {2017},
  month = jul,
  issn = {1385-3449},
  doi = {10.1007/s10832-017-0091-0},
  abstract = {Pros and cons are discussed with respect to replacing liquid electrolytes in Li-based batteries by solid electrolytes. We primarily refer to electrochemical and mechanical parameters which are the most characteristic ones in this context. Rather than giving an exhaustive overview on available solid electrolytes, we briefly discuss various systems and mainly concentrate on the recently found ultrafast sulfide-based Li electrolytes as they reflect well the positive and negative aspects of using solids for high performance batteries.},
  file = {/Users/shyue/Zotero/storage/6YJL343Q/2017 - Lotsch, Maier - Journal of Electroceramics.pdf},
  journal = {Journal of Electroceramics},
  keywords = {all-solid-state cells,All-solid-state cells,electrochemistry,Electrochemistry,energy,Energy,ion conduction,Ion conduction,li batteries,Li batteries,sulfides,Sulfides}
}

@article{luAqueousCathodeNextgeneration2011,
  title = {Aqueous Cathode for Next-Generation Alkali-Ion Batteries.},
  author = {Lu, Yuhao and Goodenough, John B and Kim, Youngsik},
  year = {2011},
  month = apr,
  volume = {133},
  pages = {5756--9},
  issn = {1520-5126},
  doi = {10.1021/ja201118f},
  abstract = {The lithium-ion batteries that ushered in the wireless revolution rely on electrode strategies that are being stretched to power electric vehicles. Low-cost, safe electrical-energy storage that enables better use of alternative energy sources (e.g., wind, solar, and nuclear) requires an alternative strategy. We report a demonstration of the feasibility of a battery having a thin, solid alkali-ion electrolyte separating a water-soluble redox couple as the cathode and lithium or sodium in a nonaqueous electrolyte as the anode. The cell operates without a catalyst and has high storage efficiency. The possibility of a flow-through mode for the cathode allows flexibility of the cell design for safe, large-capacity electrical-energy storage at an acceptable cost.},
  file = {/Users/shyue/Zotero/storage/SFNQ8DC5/2011 - Lu, Goodenough, Kim - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {15},
  pmid = {21443190}
}

@article{luAtomicscaleInvestigationLithium2011,
  title = {Atomic-Scale Investigation on Lithium Storage Mechanism in {{TiNb2O7}},},
  author = {Lu, Xia and Jian, Zelang and Fang, Zheng and Gu, Lin and Hu, Yong-Sheng and Chen, Wen and Wang, Zhaoxiang and Chen, Liquan},
  year = {2011},
  volume = {4},
  pages = {2638},
  issn = {1754-5692},
  doi = {10.1039/c0ee00808g},
  abstract = {Titanium niobium oxide (TiNb2O7) with a monoclinic layered structure has been synthesized by a solid state reaction method as an anode candidate for Li-ion batteries. The TiNb2O7 electrode shows a lithium storage capacity of 281 mAh g(-1) with an initial coulombic efficiency as high as 93\% at a current density of 30mA g(-1) (ca. 0.1C). The average lithium insertion voltage is about 1.64 V vs. Li/Li+ at a voltage range of 0.8-3.0 V. The electrodes exhibit small voltage hysteresis (c. a. 0.1 V at 30 mA g(-1)) and good capacity retention. Such superior electrochemical performance of TiNb2O7 makes it one of the most promising anode materials to replace spinel Li4Ti5O12 for applications in hybrid vehicles and large scale stationary Li-ion batteries. In addition, we demonstrate crystal structures of TiNb2O7 and lithiated TiNb2O7 using advanced spherical-aberration-corrected scanning transmission electron microscopy (STEM), to picture the lattice sites occupied by the Li, Ti, Nb and O atoms at atomic-scale. Possible lithiation/delithiation processes and reaction mechanisms are revealed in consistence with first-principles prediction.},
  journal = {Energy \& Environmental Science},
  number = {8}
}

@article{lubkeHighPowerNanoNb2O52016,
  title = {High Power Nano-{{Nb2O5}} Negative Electrodes for Lithium-Ion Batteries},
  author = {L{\"u}bke, Mechthild and Sumboja, Afriyanti and Johnson, Ian D. and Brett, Dan J.L. and Shearing, Paul R. and Liu, Zhaolin and Darr, Jawwad A.},
  year = {2016},
  volume = {192},
  pages = {363--369},
  issn = {00134686},
  doi = {10.1016/j.electacta.2016.01.226},
  abstract = {Nano-sized, semi-crystalline niobium pentoxide (Nb2O5) was synthesized in a single step via a continuous hydrothermal process. The nanomaterial was characterized using a range of analytical techniques including powder X-ray diffraction and transmission electron microscopy. The ``as-prepared'' Nb2O5 nanomaterial was investigated as negative electrode for a lithium-ion battery and was shown to be stable during electrochemical cycling (98.6 \% capacity retention after 800 cycles) and showed promising high rate performance, with a specific capacity of 43mAhg-1 at an applied current of 10,000mAg-1 (in the wide potential range of 0.05 to 3V vs Li/Li+). Scan rate tests were used to investigate the proportion of stored charge from diffusion-limited processes and that from surface effects, which showed that at higher currents, charge storage from the latter was dominant.},
  journal = {Electrochimica Acta}
}

@article{luCatalyticActivityTrends2011,
  title = {Catalytic {{Activity Trends}} of {{Oxygen Reduction Reaction}} for {{Nonaqueous Li}}-{{Air Batteries}}.},
  author = {Lu, Yi-Chun and a Gasteiger, Hubert and {Shao-Horn}, Yang},
  year = {2011},
  month = nov,
  pages = {12--15},
  issn = {1520-5126},
  doi = {10.1021/ja208608s},
  abstract = {We report the intrinsic oxygen reduction reaction (ORR) activity of polycrystalline palladium, platinum, ruthenium, gold, and glassy carbon surfaces in 0.1 M LiClO(4) 1,2-dimethoxyethane via rotating disk electrode measurements. The nonaqueous Li(+)-ORR activity of these surfaces primarily correlates to oxygen adsorption energy, forming a "volcano-type" trend. The activity trend found on the polycrystalline surfaces was in good agreement with the trend in the discharge voltage of Li-O(2) cells catalyzed by nanoparticle catalysts. Our findings provide insights into Li(+)-ORR mechanisms in nonaqueous media and design of efficient air electrodes for Li-air battery applications.},
  file = {/Users/shyue/Zotero/storage/H8SXAEHW/2011 - Lu et al. - Electrochem. Solid-State Lett.pdf},
  journal = {Journal of the American Chemical Society},
  pmid = {22044022}
}

@article{luchnikovVoronoiDelaunayApproach2002,
  title = {The {{Voronoi}} \textendash{} {{Delaunay}} Approach for the Free Volume Analysis of a Packing of Balls in a Cylindrical Container},
  author = {Luchnikov, V A and Gavrilova, M L and Medvedev, N N and Voloshin, V P},
  year = {2002},
  volume = {18},
  pages = {673--679},
  abstract = {The paper describes an approach for free volume analysis of packing of balls confined in a cylinder. The generalizedVoronoi diagram is used as an underlying data structure. Two problems are addresses. One is an efficient construction of the confined Voronoi diagram inside a cylindrical boundary. The second is the analysis of the Voronoi network to study a distribution of empty spaces (voids) in the system. The approach is implemented in three-dimensional space and tested on the models of disordered packed bed of 300 balls in cylinders of different radii. The models were obtained by using the Monte Carlo method. The analysis of bottle-necks of channels between balls (and between balls and the boundary) and spatial distribution of the pores was performed.},
  file = {/Users/shyue/Zotero/storage/6ZKBHJPL/2002 - Luchnikov et al. - Future Generation Computer Systems.pdf},
  journal = {Future Generation Computer Systems},
  keywords = {computer simulation,confined systems,delaunay method,flows in porous,packing of spheres,porous materials,voronoi}
}

@article{luComparativeStudyCO2008,
  title = {Comparative {{Study}} of {{CO}} 2 {{Capture}} by {{Carbon Nanotubes}}, {{Activated Carbons}}, and {{Zeolites}}},
  author = {Lu, Chungsying and Bai, Hsunling and Wu, Bilen and Su, Fengsheng and Hwang, Jyh Feng},
  year = {2008},
  month = sep,
  volume = {22},
  pages = {3050--3056},
  issn = {0887-0624},
  doi = {10.1021/ef8000086},
  journal = {Energy \& Fuels},
  number = {5}
}

@article{luDensityFunctionalStudy2011,
  title = {Density Functional Study on Ionic Liquid of 1-Propyl-4,5-Dibromo-3-Methylimidazolium Bromide},
  author = {L{\"u}, Renqing and Wang, Shutao and Lu, Yukun},
  year = {2011},
  month = feb,
  volume = {505},
  pages = {87--91},
  issn = {00092614},
  doi = {10.1016/j.cplett.2011.02.027},
  abstract = {The density functional method and DNP basis set were employed to study 1-pair, 2-pair, and 3-pair of cation\textendash anion interactions of 1-propyl-4,5-dibromo-3-methylimidazolium bromides. The calculated results reveal that H2 atoms of 1-propyl-4,5-dibromo-3-methylimidazolium form hydrogen bondings with Br. The natural bond orbital (NBO) and atoms in molecules (AIM) analyzes show that halogen bondings between Br anion and imidazolium ring substituted bromine atoms were formed in the gas phase, in agreement with the crystal phase of 1-propyl-4,5-dibromo-3-methylimidazolium bromide which is governed by both hydrogen bondings and halogen bondings.},
  journal = {Chemical Physics Letters},
  number = {4-6}
}

@article{luDischargeRateCapability2011,
  title = {The Discharge Rate Capability of Rechargeable {{Li}}\textendash{{O2}} Batteries},
  author = {Lu, Yi-Chun and Kwabi, David G. and Yao, Koffi P. C. and Harding, Jonathon R. and Zhou, Jigang and Zuin, Lucia and {Shao-Horn}, Yang},
  year = {2011},
  volume = {4},
  pages = {2999},
  issn = {1754-5692},
  doi = {10.1039/c1ee01500a},
  abstract = {The O2 electrode in Li\textendash O2 cells was shown to exhibit gravimetric energy densities (considering the total weight of oxygen electrode in the discharged state) four times that of LiCoO2 with comparable gravimetric power. The discharge rate capability of Au-catalyzed Vulcan carbon and pure Vulcan carbon (VC) as the O2 electrode was studied in the range of 100 to 2000 mA gcarbon 1. The discharge voltage and capacity of the LiO2 cells were shown to decrease with increasing rates. Unlike propylene carbonate based electrolytes, the rate capability of LiO2 cells tested with 1,2-dimethoxyethane was found not to be limited by oxygen transport in the electrolyte. X-Ray diffraction (XRD) showed lithium peroxide as the discharge product and no evidence of Li2CO3 and LiOH was found. It is hypothesized that higher discharge voltages of cells with Au/C than VC at low rates could have originated from higher oxygen reduction activity of Au/C. At high rates, higher discharge voltages with Au/C than VC could be attributed to faster lithium transport in nonstoichiometric and defective lithium peroxide formed upon discharge, which is supported by XRD and X-ray absorption near edge structure O and Li K edge data.},
  journal = {Energy \& Environmental Science},
  number = {8}
}

@article{luElectrocatalyticActivityStudies2010,
  title = {Electrocatalytic {{Activity Studies}} of {{Select Metal Surfaces}} and {{Implications}} in {{Li}}-{{Air Batteries}}},
  author = {Lu, Yi-Chun and a. Gasteiger, Hubert and Crumlin, Ethan and McGuire, Robert and {Shao-Horn}, Yang},
  year = {2010},
  volume = {157},
  pages = {A1016},
  issn = {00134651},
  doi = {10.1149/1.3462981},
  file = {/Users/shyue/Zotero/storage/TEA5D9XX/2010 - Lu et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {9}
}

@article{luElectronWorkFunction2016,
  title = {Electron Work Function\textendash a Promising Guiding Parameter for Material Design},
  author = {Lu, Hao and Liu, Ziran and Yan, Xianguo and Li, Dongyang and Parent, Leo and Tian, Harry},
  year = {2016},
  month = jul,
  volume = {6},
  pages = {24366},
  issn = {2045-2322},
  doi = {10.1038/srep24366},
  abstract = {Using nickel added X70 steel as a sample material, we demonstrate that electron work function (EWF), which largely reflects the electron behavior of materials, could be used as a guide parameter for material modification or design. Adding Ni having a higher electron work function to X70 steel brings more ``free'' electrons to the steel, leading to increased overall work function, accompanied with enhanced e - \textendash nuclei interactions or higher atomic bond strength. Young's modulus and hardness increase correspondingly. However, the free electron density and work function decrease as the Ni content is continuously increased, accompanied with the formation of a second phase, FeNi 3 , which is softer with a lower work function. The decrease in the overall work function corresponds to deterioration of the mechanical strength of the steel. It is expected that EWF, a simple but fundamental parameter, may lead to new methodologies or supplementary approaches for metallic materials design or tailoring on a feasible electronic base.},
  file = {/Users/shyue/Zotero/storage/AKFR36UJ/2016 - Lu et al. - Nature Publishing Group.pdf},
  journal = {Scientific Reports},
  number = {1}
}

@article{luInfluenceCatalystsDischarge2010,
  title = {The {{Influence}} of {{Catalysts}} on {{Discharge}} and {{Charge Voltages}} of {{Rechargeable Li}}\textendash{{Oxygen Batteries}}},
  shorttitle = {Electrochem. {{Solid}}-{{State Lett}}.},
  author = {Lu, Yi-Chun and Gasteiger, Hubert A. and Parent, Michael C. and Chiloyan, Vazrik and {Shao-Horn}, Yang},
  year = {2010},
  month = jun,
  volume = {13},
  pages = {A69--A72},
  issn = {10990062},
  doi = {10.1149/1.3363047},
  abstract = {Thisstudy revealed the strong influence of carbon, Au/C, and Pt/Ccatalysts on the charge and discharge voltages of rechargeable Li\textendash O2batteries. Li\textendash O2 single-cell measurements showed that Au/C had the highestdischarge activity, while Pt/C exhibited extraordinarily high charging activity. \textcopyright 2010 The Electrochemical Society},
  file = {/Users/shyue/Zotero/storage/3L3U22H6/2010 - Lu et al. - Electrochemical and Solid-State Letters(2).pdf;/Users/shyue/Zotero/storage/RQY99DAW/2010 - Lu et al. - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  keywords = {carbon,catalysts,gold,lithium compounds,oxygen,platinum,secondary cells},
  number = {6}
}

@article{luLayeredLiNi2001,
  title = {Layered {{Li}}[{{Ni}}[Sub x]{{Co}}[Sub 1-2x]{{Mn}}[Sub x]]{{O}}[Sub 2] {{Cathode Materials}} for {{Lithium}}-{{Ion Batteries}}},
  author = {Lu, Zhonghua and MacNeil, D. D. and Dahn, J. R.},
  year = {2001},
  volume = {4},
  pages = {A200},
  issn = {10990062},
  doi = {10.1149/1.1413182},
  abstract = {The structure and electrochemical behavior of Li@NixCo122xMnx\#O2 with x 5 1/4 and 3/8 is reported for the first time. Li@NixCo122xMnx\#O2 (0 \textbackslash textless x \textbackslash textless 1/2) is prepared by the simultaneous substitution of Ni21 and Mn41(1:1) for Co31 in LiCoO2. X-ray diffraction patterns show these materials have a layered a-NaFeO2-type structure. Both Li@NixCo122xMnx\#O2 with x 5 1/4 or 3/8 can deliver a stable capacity of about 160 mAh/g between 2.5 and 4.4 V vs. Li using a specific current of 40 mA/g. If the upper potential of Li/Li@NixCo122xMnx]O2 cells with x 5 3/8 is reduced to 4.2 V vs. Li, its capacity retention behavior is improved and it gives a capacity of 136 mAh/g, which is very close to that of LiCoO2 in the same potential window. Studies of the thermal stability of Li12y@NixCo122xMnx\#O2 in electrolyte using differential scanning calorimetry indicate that the samples with x 5 1/4 and x 5 3/8 are more thermally stable than LiCoO2.},
  file = {/Users/shyue/Zotero/storage/4G8D2FHX/2001 - Lu, MacNeil, Dahn - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {12}
}

@article{luLithiumOxygenBatteriesBridging2013,
  title = {Lithium-{{Oxygen Batteries}}: {{Bridging Mechanistic Understanding}} and {{Battery Performance}}},
  author = {Lu, Yi-Chun and Gallant, Betar M and Kwabi, David Gator and Harding, Jonathon Robert and Mitchell, Robert R and Whittingham, M Stanley and {Shao-Horn}, Yang},
  year = {2013},
  issn = {1754-5692},
  doi = {10.1039/c3ee23966g},
  abstract = {promising research directions for the development of stable, efficient and rechargeable high-energy Li-O2 systems. Rechargeable energy storage systems with high energy density and round-trip efficiency are urgently needed to capture and deliver renewable energy for applications such as electric transportation. Lithium-air / lithium-oxygen (Li-O2) batteries have received extraordinary research attention recently owing to their potential to provide positive electrode 15 gravimetric energies considerably higher ({$\sim$}3-5x) than Li-ion positive electrodes, although the packaged device energy density advantage will be lower ({$\sim$}2x). In light of the major technological challenges of Li-O2 batteries, we discuss current understanding developed in non-carbonate electrolytes of Li-O2 redox chemistry upon discharge and charge, oxygen reduction reaction product characteristics upon discharge, and the chemical instability of electrolytes and carbon commonly used in the oxygen electrode. We show that the kinetics of oxygen reduction reaction are influenced by 20 catalysts at small discharge capacities (Li2O2 thickness less than {$\sim$} 1 nm), but not at large Li2O2 thicknesses, yielding insights into the governing processes during discharge. In addition, we discuss the characteristics of discharge products (mainly Li2O2) including morphological, electronic and surface features and parasitic reactivity with carbon. On charge, we examine the reaction mechanism of the oxygen evolution reaction from Li2O2 and the influence of catalysts on bulk Li2O2 decomposition. These analyses provide insights into major discrepancies regarding Li-O2 charge kinetics and the 25 role of catalyst. In light of these findings, we highlight open questions and challenges in the Li-O2 field relevant to developing practical, reversible batteries that achieve the anticipated energy density advantage with a long cycle life.},
  journal = {Energy \& Environmental Science},
  number = {207890}
}

@article{luLithiumOxygenBattery2016,
  title = {A Lithium\textendash Oxygen Battery Based on Lithium Superoxide},
  author = {Lu, Jun and Jung Lee, Yun and Luo, Xiangyi and Chun Lau, Kah and Asadi, Mohammad and Wang, Hsien-Hau and Brombosz, Scott and Wen, Jianguo and Zhai, Dengyun and Chen, Zonghai and Miller, Dean J. and Sub Jeong, Yo and Park, Jin-Bum and Zak Fang, Zhigang and Kumar, Bijandra and {Salehi-Khojin}, Amin and Sun, Yang-Kook and Curtiss, Larry A. and Amine, Khalil},
  year = {2016},
  month = jan,
  pages = {1--7},
  issn = {0028-0836},
  doi = {10.1038/nature16484},
  abstract = {Batteries based on sodium superoxide and on potassium superoxide have recently been reported 1\textendash 3 . However, there have been no reports of a battery based on lithium superoxide (LiO 2 ), despite much research 4\textendash 8 into the lithium\textendash oxygen (Li\textendash O 2 ) battery because of its potential high energy density. Several studies 9\textendash 16 of Li\textendash O 2 batteries have found evidence of LiO 2 being formed as one component of the discharge product along with lithium peroxide (Li 2 O 2 ). In addition, theoretical calculations have indicated that some forms of LiO 2 may have a long lifetime 17 . These studies also suggest that it might be possible to form LiO 2 alone for use in a battery. However, solid LiO has been difficult to synthesize in pure form 18 because it is 2 thermodynamically unstable with respect to disproportionation, giving Li O (refs 19, 20). Here we show that crystalline LiO 2 can 2 2 be stabilized in a Li\textendash O 2 battery by using a suitable graphene-based cathode. Various characterization techniques reveal no evidence for the presence of Li 2 O 2 . A novel templating growth mechanism involving the use of iridium nanoparticles on the cathode surface may be responsible for the growth of crystalline LiO 2 . Our results demonstrate that the LiO 2 formed in the Li\textendash O 2 battery is stable enough for the battery to be repeatedly charged and discharged with a very low charge potential (about 3.2 volts). We anticipate that this discovery will lead to methods of synthesizing and stabilizing LiO , which could open the way to high-energy-density batteries based on LiO 2 as well as to other possible uses of this compound, such as oxygen storage.},
  file = {/Users/shyue/Zotero/storage/ZXZ6L87D/2016 - Lu et al. - Nature.pdf},
  journal = {Nature}
}

@article{luMagnetismLithiumOxygenDischarge2013,
  title = {Magnetism in {{Lithium}}-{{Oxygen Discharge Product}}.},
  author = {Lu, Jun and Jung, Hun-Ji and Lau, Kah Chun and Zhang, Zhengcheng and a Schlueter, John and Du, Peng and Assary, Rajeev S and Greeley, Jeffrey and a Ferguson, Glen and Wang, Hsien-Hau and Hassoun, Jusef and Iddir, Hakim and Zhou, Jigang and Zuin, Lucia and Hu, Yongfeng and Sun, Yang-Kook and Scrosati, Bruno and a Curtiss, Larry and Amine, Kahlil},
  year = {2013},
  month = may,
  pages = {1--8},
  issn = {1864-564X},
  doi = {10.1002/cssc.201300223},
  abstract = {Nonaqueous lithium-oxygen batteries have a much superior theoretical gravimetric energy density compared to conventional lithium-ion batteries, and thus could render long-range electric vehicles a reality. A molecular-level understanding of the reversible formation of lithium peroxide in these batteries, the properties of major/minor discharge products, and the stability of the nonaqueous electrolytes is required to achieve successful lithium-oxygen batteries. We demonstrate that the major discharge product formed in the lithium-oxygen cell, lithium peroxide, exhibits a magnetic moment. These results are based on dc-magnetization measurements and a lithium-oxygen cell containing an ether-based electrolyte. The results are unexpected because bulk lithium peroxide has a significant band gap. Density functional calculations predict that superoxide-type surface oxygen groups with unpaired electrons exist on stoichiometric lithium peroxide crystalline surfaces and on nanoparticle surfaces; these computational results are consistent with the magnetic measurement of the discharged lithium peroxide product as well as EPR measurements on commercial lithium peroxide. The presence of superoxide-type surface oxygen groups with spin can play a role in the reversible formation and decomposition of lithium peroxide as well as the reversible formation and decomposition of electrolyte molecules.},
  file = {/Users/shyue/Zotero/storage/3PZINZ75/2013 - Lu et al. - ChemSusChem.pdf},
  journal = {ChemSusChem},
  pmid = {23670967}
}

@article{luMethodDevelopmentEvaluate2011,
  title = {Method {{Development}} to {{Evaluate}} the {{Oxygen Reduction Activity}} of {{High}}-{{Surface}}-{{Area Catalysts}} for {{Li}}-{{Air Batteries}}},
  author = {Lu, Yi-Chun and Gasteiger, Hubert A. and {Shao-Horn}, Yang and {Lu. Yi-Chun}},
  year = {2011},
  month = nov,
  volume = {14},
  pages = {A70--A74},
  issn = {1520-5126},
  doi = {10.1021/ja208608s},
  abstract = {This study presents a new method to quantitatively determine the electrocatalyticactivity of Vulcan carbon and Vulcan-supported Au nanoparticles, dispersed ascatalyst thin films on glass carbon, for oxygen reduction inan aprotic electrolyte using rotating disk electrode measurements. The ORRactivity of Vulcan carbon can be described by a Tafelslope of 120 mV/dec and Levich-Koutecky analysis of Vulcan carbonsuggests that solvated LiO2 is the initially formed O2 reductionproduct. Discharge voltages extrapolated from this thin-film method are inexcellent agreements with those of Li-oxygen batteries demonstrating its validityto serve as an effective technique for catalyst screening. \textcopyright 2011 The Electrochemical Society},
  file = {/Users/shyue/Zotero/storage/C9QIBZNS/2011 - Lu et al. - Electrochem. Solid-State Lett(2).pdf;/Users/shyue/Zotero/storage/VDGQHTAQ/2011 - Lu et al. - Electrochem. Solid-State Lett.pdf;/Users/shyue/Zotero/storage/YKB7Q5KS/2011 - Lu et al. - Electrochem. Solid-State Lett.pdf},
  journal = {Electrochem. Solid-State Lett.},
  number = {5},
  pmid = {22044022}
}

@article{luoDirectObservationHalide2017,
  title = {Direct {{Observation}} of {{Halide Migration}} and Its {{Effect}} on the {{Photoluminescence}} of {{Methylammonium Lead Bromide Perovskite Single Crystals}}},
  author = {Luo, Yanqi and Khoram, Parisa and Brittman, Sarah and Zhu, Zhuoying and Lai, Barry and Ong, Shyue Ping and Garnett, Erik C. and Fenning, David P.},
  year = {2017},
  month = nov,
  volume = {29},
  pages = {1703451},
  issn = {09359648},
  doi = {10.1002/adma.201703451},
  abstract = {Optoelectronic devices based on hybrid perovskites have demonstrated outstanding performance within a few years of intense study. However, commercialization of these devices requires barriers to their development to be overcome, such as their chemical instability under operating conditions. To investigate this instability and its consequences, the electric field applied to single crystals of methylammonium lead bromide (CH3NH3PbBr3) is varied, and changes are mapped in both their elemental composition and photoluminescence. Synchrotron-based nanoprobe X-ray fluorescence (nanoXRF) with 250 nm resolution reveals quasi-reversible field-assisted halide migration, with corresponding changes in photoluminescence. It is observed that higher local bromide concentration is correlated to superior optoelectronic performance in CH3NH3PbBr3. A lower limit on the electromigration rate is calculated from these experiments and the motion is interpreted as vacancy-mediated migration based on nudged elastic band density functional theory (DFT) simulations. The XRF mapping data provide direct evidence of field-assisted ionic migration in a model hybrid-perovskite thin single crystal, while the link with photoluminescence proves that the halide stoichiometry plays a key role in the optoelectronic properties of the perovskite.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/P9MAKXG8/2017 - Luo et al. - Advanced Materials.pdf},
  journal = {Advanced Materials},
  number = {43},
  pmid = {28961331}
}

@article{luoDoubleAgingMethodPreparation1999,
  title = {Double-{{Aging Method}} for {{Preparation}} of {{Stabilized Na}}-{{Buserite}} and {{Transformations}} to {{Todorokites Incorporated}} with {{Various Metals}}.},
  author = {Luo, Jian and Zhang, Qiuhua and Huang, Aimin and Giraldo, Oscar and Suib, Steven L.},
  year = {1999},
  month = dec,
  volume = {38},
  pages = {6106--6113},
  issn = {1520-510X},
  abstract = {A double-aging method has been developed to prepare and stabilize Na-buserite. In the first step, Na-buserite is synthesized by aging a MnO(x)() gel, which is produced from the oxidation of Mn(OH)(2) in NaOH solutions by KMnO(4) in the presence of Mg(2+). Stabilization of Na-buserite is done by further aging the as-synthesized buserite in distilled deionized water. Physical and chemical changes during the second aging (stabilization) have been investigated by using X-ray diffraction (XRD), infrared (IR), scanning electronic microscopy and energy-dispersive X-ray studies (SEM/EDX), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), cyclic voltammetry (CV), and temperature-programmed desorption combined with mass spectrometer (TPD-MS). The amount and type of metals incorporated into buserite and todorokite are greatly increased by the second aging treatment (including many lanthanides, whose incorporation has not been reported before). The metal species introduced in the layers considerably change the interlayer distances and, accordingly, the cell parameters. A criterion is obtained for the transformation of todorokite-type tunnel MnO(x)() materials from buserite-type layered MnO(x)() by hydrothermal treatment: only buserites which are stable at elevated temperatures in aqueous systems can convert to a todorokite structure; unstable buserites form a structure whose main d spacings are at 3.56 and 7.1 \textbackslash AA. Interconversions among several layered MnO(x)() are also discussed.},
  file = {/Users/shyue/Zotero/storage/RX7Y799A/1999 - Luo et al. - Inorganic chemistry.pdf},
  journal = {Inorganic chemistry},
  number = {26},
  pmid = {11671320}
}

@article{luoEfficientStableEmission2018,
  title = {Efficient and Stable Emission of Warm-White Light from Lead-Free Halide Double Perovskites},
  author = {Luo, Jiajun and Wang, Xiaoming and Li, Shunran and Liu, Jing and Guo, Yueming and Niu, Guangda and Yao, Li and Fu, Yuhao and Gao, Liang and Dong, Qingshun and Zhao, Chunyi and Leng, Meiying and Ma, Fusheng and Liang, Wenxi and Wang, Liduo and Jin, Shengye and Han, Junbo and Zhang, Lijun and Etheridge, Joanne and Wang, Jianbo and Yan, Yanfa and Sargent, Edward H. and Tang, Jiang},
  year = {2018},
  month = nov,
  volume = {563},
  pages = {541--545},
  issn = {0028-0836, 1476-4687},
  doi = {10.1038/s41586-018-0691-0},
  file = {/Users/shyue/Zotero/storage/VV6EWU2I/Luo et al. - 2018 - Efficient and stable emission of warm-white light .pdf},
  journal = {Nature},
  language = {en},
  number = {7732}
}

@article{luoProbingHoppingConduction2011,
  title = {Probing {{Hopping Conduction}} in {{Conjugated Molecular Wires Connected}} to {{Metal Electrodes}}},
  author = {Luo, Liang and Choi, Seong Ho and Frisbie, C. Daniel},
  year = {2011},
  month = feb,
  volume = {23},
  pages = {631--645},
  issn = {0897-4756},
  doi = {10.1021/cm102402t},
  abstract = {Understanding electrical transport processes in molecules connected between metal electrodes is a central focus in the field of molecular electronics and is important for both potential applications and fundamental research purposes. This short review summarizes recent progress in assembling and measuring strategies for long conjugated molecular wires within molecular junctions, and introduces several new in situ methods to prepare molecular wires connected to electrodes. Following a brief introduction to charge transport mechanisms, particular examples of molecular wires in the recent literature are presented to discuss the influence of molecular length, temperature, and applied voltage on the transport properties with emphasis on the tunneling-to-hopping transition. The review concludes with an outlook on future hopping transport experiments in long conjugated molecular wires.},
  file = {/Users/shyue/Zotero/storage/DYYTMDXC/2011 - Luo, Choi, Frisbie - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {3}
}

@article{luoRaisingCyclingStability2010,
  title = {Raising the Cycling Stability of Aqueous Lithium-Ion Batteries by Eliminating Oxygen in the Electrolyte.},
  author = {Luo, Jia-yan and Cui, Wang-Jun and He, Ping and Xia, Yong-Yao},
  year = {2010},
  month = sep,
  volume = {2},
  pages = {760--5},
  issn = {1755-4349},
  doi = {10.1038/nchem.763},
  abstract = {Aqueous lithium-ion batteries may solve the safety problem associated with lithium-ion batteries that use highly toxic and flammable organic solvents, and the poor cycling life associated with commercialized aqueous rechargeable batteries such as lead-acid and nickel-metal hydride systems. But all reported aqueous lithium-ion battery systems have shown poor stability: the capacity retention is typically less than 50\% after 100 cycles. Here, the stability of electrode materials in an aqueous electrolyte was extensively analysed. The negative electrodes of aqueous lithium-ion batteries in a discharged state can react with water and oxygen, resulting in capacity fading upon cycling. By eliminating oxygen, adjusting the pH values of the electrolyte and using carbon-coated electrode materials, LiTi(2)(PO(4))(3)/Li(2)SO(4)/LiFePO(4) aqueous lithium-ion batteries exhibited excellent stability with capacity retention over 90\% after 1,000 cycles when being fully charged/discharged in 10 minutes and 85\% after 50 cycles even at a very low current rate of 8 hours for a full charge/discharge offering an energy storage system with high safety, low cost, long cycling life and appropriate energy density.},
  file = {/Users/shyue/Zotero/storage/5KX9UQJV/2010 - Luo et al. - Nature chemistry(2).pdf},
  journal = {Nature chemistry},
  keywords = {Electric Power Supplies,Electrochemistry,Electrodes,Electrolytes,Electrolytes: chemistry,Lithium,Lithium: chemistry,Oxygen,Oxygen: chemistry},
  number = {9},
  pmid = {20729897}
}

@article{luoRelationshipChemicalFlexibility2018,
  title = {The {{Relationship}} between {{Chemical Flexibility}} and {{Nanoscale Charge Collection}} in {{Hybrid Halide Perovskites}}},
  author = {Luo, Yanqi and Aharon, Sigalit and Stuckelberger, Michael and Maga{\~n}a, Ernesto and Lai, Barry and Bertoni, Mariana I. and Etgar, Lioz and Fenning, David P.},
  year = {2018},
  month = may,
  volume = {28},
  pages = {1706995},
  issn = {1616301X},
  doi = {10.1002/adfm.201706995},
  journal = {Advanced Functional Materials},
  number = {18}
}

@article{luoRoleBilayerInterfacial2011,
  title = {The Role of a Bilayer Interfacial Phase on Liquid Metal Embrittlement.},
  author = {Luo, Jian and Cheng, Huikai and Asl, Kaveh Meshinchi and Kiely, Christopher J and Harmer, Martin P},
  year = {2011},
  month = sep,
  volume = {333},
  pages = {1730--3},
  issn = {1095-9203},
  doi = {10.1126/science.1208774},
  abstract = {Intrinsically ductile metals are prone to catastrophic failure when exposed to certain liquid metals, but the atomic-level mechanism for this effect is not fully understood. We characterized a model system, a nickel sample infused with bismuth atoms, by using aberration-corrected scanning transmission electron microscopy and observed a bilayer interfacial phase that is the underlying cause of embrittlement. This finding provides a new perspective for understanding the atomic-scale embrittlement mechanism and for developing strategies to control the practically important liquid metal embrittlement and the more general grain boundary embrittlement phenomena in alloys. This study further demonstrates that adsorption can induce a coupled grain boundary structural and chemical phase transition that causes drastic changes in properties.},
  file = {/Users/shyue/Zotero/storage/4ADCEQ2J/2011 - Luo et al. - Science (New York, N.Y.).pdf},
  journal = {Science (New York, N.Y.)},
  number = {6050},
  pmid = {21940889}
}

@article{luoSpatiallyHeterogeneousChlorine2016,
  title = {Spatially {{Heterogeneous Chlorine Incorporation}} in {{Organic}}\textendash{{Inorganic Perovskite Solar Cells}}},
  author = {Luo, Yanqi and Gamliel, Shany and Nijem, Sally and Aharon, Sigalit and Holt, Martin and Stripe, Benjamin and Rose, Volker and Bertoni, Mariana I and Etgar, Lioz and Fenning, David P},
  year = {2016},
  month = sep,
  volume = {28},
  pages = {6536--6543},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b02065},
  journal = {Chemistry of Materials},
  number = {18}
}

@article{luoSynthesisCharacterizationThermal2010,
  title = {Synthesis, {{Characterization}}, and {{Thermal Stability}} of {{Li}}[{{Ni}} 1/3 {{Mn}} 1/3 {{Co}} 1/3-z ({{MnMg}}) z/2 ]{{O2}}},
  author = {Luo, Wenbin and Li, Xinhai and Dahn, J.R.},
  year = {2010},
  month = aug,
  pages = {100803131102066},
  issn = {0897-4756},
  doi = {10.1021/cm1017163},
  file = {/Users/shyue/Zotero/storage/6AFPWEV3/2010 - Luo, Li, Dahn - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {10}
}

@article{lupartLi14Ln5Si11N19O5O2F22012,
  title = {{{Li14Ln5}}[{{Si11N19O5}}]{{O2F2}} with {{Ln}} = {{Ce}}, {{Nd}}\textendash{{Representatives}} of a {{Family}} of {{Potential Lithium Ion Conductors}}},
  author = {Lupart, Saskia and Gregori, Giuliano and Maier, Joachim and Schnick, Wolfgang},
  year = {2012},
  volume = {134},
  pages = {10132--10137},
  file = {/Users/shyue/Zotero/storage/DUVTKMG2/2012 - Lupart et al. - Journal of American chemical society.pdf},
  journal = {Journal of American chemical society}
}

@article{luPlatinumGoldNanoparticlesHighly2010,
  title = {Platinum-{{Gold Nanoparticles}}: {{A Highly Active Bifunctional Electrocatalyst}} for {{Rechargeable Lithium}}-{{Air Batteries}}.},
  author = {Lu, Yi-Chun and Xu, Zhichuan and a Gasteiger, Hubert and Chen, Shuo and {Hamad-Schifferli}, Kimberly and {Shao-Horn}, Yang},
  year = {2010},
  month = jun,
  pages = {9--10},
  issn = {1520-5126},
  doi = {10.1021/ja1036572},
  abstract = {PtAu nanoparticles (NPs) were shown to strongly enhance the kinetics of the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) in rechargeable Li-O(2) cells. Li-O(2) cells with PtAu/C were found to exhibit the highest round-trip efficiency reported to date. During ORR via xLi(+) + O(2) + xe(-) \textendash\textbackslash textgreater Li(x)O(2), the discharge voltage with PtAu/C was considerably higher than that of pure carbon and comparable to that of Au/C. During OER via Li(x)O(2) \textendash\textbackslash textgreater xLi(+) + O(2) + xe(-), the charge voltages with PtAu/C fell in the range from 3.4 to 3.8 V(Li), which is slightly lower than obtained with Pt. It is hypothesized that PtAu NPs exhibit bifunctional catalytic activity, having surface Au and Pt atoms primarily responsible for ORR and OER kinetics in Li-O(2) cells, respectively.},
  file = {/Users/shyue/Zotero/storage/QETG3E7L/2010 - Lu et al. - Journal of the American Chemical Society(2).pdf;/Users/shyue/Zotero/storage/X92QMA37/2010 - Lu et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  pmid = {20527774}
}

@article{luRechargeableAlkaliionCathodeflow2011,
  title = {Rechargeable Alkali-Ion Cathode-Flow Battery},
  author = {Lu, Yuhao and Goodenough, John B.},
  year = {2011},
  volume = {21},
  pages = {10113},
  issn = {0959-9428},
  doi = {10.1039/c0jm04222f},
  file = {/Users/shyue/Zotero/storage/SP7HEHC5/2011 - Lu, Goodenough - Journal of Materials Chemistry.pdf},
  journal = {Journal of Materials Chemistry},
  number = {27}
}

@article{luSituXrayDiffraction2001,
  title = {In Situ {{X}}-Ray Diffraction Study of {{P2}}-{{Na2}}/3[{{Ni1}}/{{3Mn2}}/3]{{O2}}.},
  author = {Lu, Zhonghua and Dahn, J R},
  year = {2001},
  volume = {148},
  pages = {A1225--A1229},
  issn = {0013-4651},
  doi = {10.1149/1.1407247},
  abstract = {The electrochem. extn. and insertion of Na in P2-Na2/3[Ni1/3Mn2/3]O2 was studied by in situ X-ray diffraction. All the original Na can be extd. from P2-Na2/3[Ni1/3Mn2/3]O2 and it can be reversibly inserted again. When x \textbackslash textgreater 1/3 in Nax[Ni1/3Mn2/3]O2, the compd. remains in the P2 structure. For x {$\approx$} 1/3, a small amt. of O2-type stacking faults are introduced into the structure. When x \textbackslash textless 1/3, the electrode exists as two coexisting phases. These are P2-Na1/3[Ni1/3Mn2/3]O2 (with some O2-type stacking faults) and [Ni1/3Mn2/3]O2. [Ni1/3Mn2/3]O2 adopts the O2 structure with stacking faults. As sodium is reinserted in [Ni1/3Mn2/3]O2 to make Na1/3[Ni1/3Mn2/3]O2 the P2 structure forms again. The evolution of the lattice parameters of P2-Nax[Ni1/3Mn2/3]O2 (1/3 \textbackslash textless x \textbackslash textless 2/3) with x and the lattice consts. of [Ni1/3Mn2/3]O2 are also reported. [on SciFinder(R)]},
  file = {/Users/shyue/Zotero/storage/C48JSBJ9/2001 - Lu, Dahn - Journal of the Electrochemical Society(3).pdf},
  journal = {Journal of the Electrochemical Society},
  keywords = {battery cathode manganese nickel sodium oxide},
  number = {11}
}

@article{luSynthesisStructureElectrochemical2002,
  title = {Synthesis, {{Structure}}, and {{Electrochemical Behavior}} of {{Li}}[{{Ni}}[Sub x]{{Li}}[Sub 1/3-2x/3]{{Mn}}[Sub 2/3-x/3]]{{O}}[Sub 2]},
  author = {Lu, Zhonghua and Beaulieu, L. Y. and a. Donaberger, R. and Thomas, C. L. and Dahn, J. R.},
  year = {2002},
  volume = {149},
  pages = {A778},
  issn = {00134651},
  doi = {10.1149/1.1471541},
  abstract = {The synthesis, structure, and electrochemical performance of Li@NixLi1/322x/3Mn2/32x/3]O2 for 0 , x \textbackslash textless 1/2 is presented. Li@NixLi1/322x/3Mn2/32x/3]O2 is prepared by substituting Ni21 for Li1 and Mn41 in Li@Li1/3Mn2/3\#O2 while maintaining all the remaining Mn in the 14 oxidation state. Samples with x 5 1/6, 1/4, 1/3, 5/12, and 1/2 have been investigated by X-ray diffraction {$\sim$}XRD! and neutron diffraction as well as by electrochemical measurements. The XRD and neutron diffraction patterns of Li@NixLi1/322x/3Mn2/32x/3]O2 {$\sim$}0 , x \textbackslash textless 1/2! show that these compounds adopt the O3-LiCoO2-type structure when synthesized at 800\textdegree C and higher. XRD and neutron diffraction also suggest a short-range superlattice ordering of Li, Ni, and Mn in the transition-metal layer for many of the samples. When synthesized at 700\textdegree C and lower, the compounds {$\sim$}for x 5 1/3 and 1/2! appear to adopt a spinel-type structure like LT-LiCoO2. Electrochemical studies show that Li@NixLi1/322x/3Mn2/32x/3]O2 {$\sim$}900\textdegree C! with x 5 5/12 can deliver a stable capacity of about 160 mAh/g between 3.0 and 4.4 V vs. Li. An irreversible plateau is observed at about 4.5 V during the first charge of Li/Li@NixLi1/322x/3Mn2/32x/3]O2 cells {$\sim$}x 5 1/6, 1/4, 1/3, and 5/12!, which we believe corresponds to the simultaneous removal of lithium and oxygen from the structure. After the plateau, Li@NixLi1/322x/3Mn2/32x/3]O2 cells with x 5 1/3 and 5/12 can deliver stable reversible capacities of about 230 and 225 mAh/g between 2.0 and 4.6 V. Li/Li@NixLi1/322x/3Mn2/32x/3]O2 {$\sim$}0 , x \textbackslash textless 1/2! synthesized at low temperatures {$\sim$}i.e., 600 and 700\textdegree C! shows dramatically different differential capacity vs. voltage behavior compared to the high temperature samples, which must be related to the structural differences between materials prepared above and below 750\textdegree C.},
  file = {/Users/shyue/Zotero/storage/NJRZWRSU/2002 - Lu et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {6}
}

@article{luUnderstandingAnomalousCapacity2002,
  title = {Understanding the {{Anomalous Capacity}} of {{Li}}/{{Li}}[{{Ni}}[Sub x]{{Li}}[Sub (1/3-2x/3)]{{Mn}}[Sub (2/3-x/3)]]{{O}}[Sub 2] {{Cells Using In Situ X}}-{{Ray Diffraction}} and {{Electrochemical Studies}}},
  author = {Lu, Zhonghua and Dahn, J. R.},
  year = {2002},
  volume = {149},
  pages = {A815},
  issn = {00134651},
  doi = {10.1149/1.1480014},
  abstract = {The electrochemical behavior of Li/Li@NixLi(1/322x/3)Mn(2/32x/3)\#O2 cells for x 5 1/6, 1/4, 1/3, 5/12, and 1/2 is reported. Li@NixLi(1/322x/3)Mn(2/32x/3)\#O2 is derived from Li2MnO3 or Li@Li1/3Mn2/3\#O2 by substitution of Li1 and Mn41 by Ni21 while maintaining all the remaining Mn atoms in the 41 oxidation state. Conventional wisdom suggests that lithium can be removed from these materials only until both the Ni and Mn oxidation states reach 41, giving a charge capacity of 2x. We show that Li/Li@NixLi(1/322x/3)Mn(2/32x/3)\#O2 cells give smooth reversible voltage profiles reaching about 4.45 V when 2x Li atoms per formula unit are removed, as expected. If the cells are charged to higher voltages, surprisingly, they exhibit a long plateau of length approximately equal to 1 2 2x in the range between 4.5 and 4.7 V. Subsequent to this plateau, the materials can reversibly cycle over 225 mAh/g {$\sim$}almost one Li atom per formula unit! between 2.0 and 4.8 V. In situ X-ray diffraction and differential capacity measurements are used to infer that irreversible loss of oxygen from the compounds with x , 1/2 occurs during the first charge to 4.8 V. This results in oxygen deficient layered materials with stoichiometry approximately equal to @ \# 3 @NixLi(122x)/3Mn(22x)/3\#O1.51x at 4.8 V. These oxygen deficient materials then react reversibly with lithium.},
  file = {/Users/shyue/Zotero/storage/4A4ZUARW/2002 - Lu, Dahn - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {7}
}

@article{lvZIFsupportedAuCuNanoalloy2020,
  title = {{{ZIF}}-Supported {{AuCu}} Nanoalloy for Ammonia Electrosynthesis from Nitrogen and Thin Air},
  author = {Lv, Xian-Wei and Wang, Lu and Wang, Guichang and Hao, Ran and Ren, Jin-Tao and Liu, Xiaolu and Duchesne, Paul N. and Liu, Yuping and Li, Wei and Yuan, Zhong-Yong and Ozin, Geoffrey A.},
  year = {2020},
  volume = {8},
  pages = {8868--8874},
  issn = {2050-7488, 2050-7496},
  doi = {10.1039/D0TA02832K},
  abstract = {One step towards green ammonia: electrosynthesis of ammonia from nitrogen and thin air over a gold\textendash copper nanoalloy-decorated zeolitic imidazolate framework.           ,                             Nitrogen fixation               via               the electrochemical nitrogen reduction reaction under ambient conditions has the potential to disrupt the energy-intensive Haber\textendash Bosch process with a more environmentally friendly alternative. Utilizing air as the feed stock would represent an important step towards future industrialization of green ammonia. Herein, a gold\textendash copper nanoalloy-decorated zeolitic imidazolate framework, denoted as AuCu/ZIF-8, exhibits high NH               3               yield, remarkable efficiency, long-term stability and pH independence for the electrochemical synthesis of ammonia. Making ammonia from thin air and renewable electricity speaks well for the development of sustainable ammonia refineries.},
  file = {/Users/shyue/Zotero/storage/LKBAAB97/Lv et al. - 2020 - ZIF-supported AuCu nanoalloy for ammonia electrosy.pdf},
  journal = {Journal of Materials Chemistry A},
  language = {en},
  number = {18}
}

@article{lynden-bellCanMarcusTheory2007,
  title = {Can Marcus Theory Be Applied to Redox Processes in Ionic Liquids? {{A}} Comparative Simulation Study of Dimethylimidazolium Liquids and Acetonitrile.},
  author = {{Lynden-Bell}, R M},
  year = {2007},
  month = sep,
  volume = {111},
  pages = {10800--6},
  issn = {1520-6106},
  doi = {10.1021/jp074298s},
  abstract = {Simulations of a model system of charged spherical ions in the ionic liquids dimethylimidazolium chloride, [dmim][Cl], dimethylimidazolium hexafluorophosphate, [dmim][PF6], and the polar liquid acetonitrile, MeCN, are used to investigate the applicability of Marcus theory to electrochemical half-cell redox processes in these liquids. The free energy curves for solvent fluctuations are found to be approximately parabolic and the Marcus solvent reorganization free energies and activation free energies are determined for six possible redox processes in each solvent. The similarities between the different types of solvent are striking and are attributed to the essentially long-range nature of the relevant interactions and the effectiveness of the screening of the ion potential. Nevertheless, molecular effects are seen in the variation of solvent screening potential with distances up to 2 nm.},
  file = {/Users/shyue/Zotero/storage/IPNYXIJM/2007 - Lynden-Bell - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  pmid = {17713944}
}

@article{lynden-bellSimulationsImidazoliumIonic2009,
  title = {Simulations of Imidazolium Ionic Liquids: When Does the Cation Charge Distribution Matter?},
  author = {{Lynden-Bell}, R M and a Youngs, T G},
  year = {2009},
  month = oct,
  volume = {21},
  pages = {424120},
  issn = {0953-8984},
  doi = {10.1088/0953-8984/21/42/424120},
  file = {/Users/shyue/Zotero/storage/5EP82UMS/2009 - Lynden-Bell, Youngs - Journal of Physics Condensed Matter.pdf},
  journal = {Journal of Physics: Condensed Matter},
  number = {42}
}

@article{maakEfficientYellowOrangePhosphor2017,
  title = {Efficient {{Yellow}}-{{Orange Phosphor Lu}} \textbackslash textlesssub\textbackslash textgreater4\textbackslash textless/Sub\textbackslash textgreater {{Ba}} \textbackslash textlesssub\textbackslash textgreater2\textbackslash textless/Sub\textbackslash textgreater [{{Si}} \textbackslash textlesssub\textbackslash textgreater9\textbackslash textless/Sub\textbackslash textgreater {{ON}} \textbackslash textlesssub\textbackslash textgreater16\textbackslash textless/Sub\textbackslash textgreater ]{{O}}:{{Eu}} \textbackslash textlesssup\textbackslash textgreater2+\textbackslash textless/Sup\textbackslash textgreater and {{Orange}}-{{Red Emitting Y}} \textbackslash textlesssub\textbackslash textgreater4\textbackslash textless/Sub\textbackslash textgreater {{Ba}} \textbackslash textlesssub\textbackslash textgreater2\textbackslash textless/Sub\textbackslash textgreater [{{Si}} \textbackslash textlesssub\textbackslash textgreater9\textbackslash textless/Sub\textbackslash textgreater {{ON}} \textbackslash textlesssub\textbackslash textgreater16\textbackslash textless/Sub\textbackslash textgreater ]{{O}}:{{Eu}} \textbackslash textlesssup\textbackslash textgreater2+\textbackslash textless/Sup\textbackslash textgreater : {{Two Oxonitridosilicate Ox}}},
  author = {Maak, Christian and Niklaus, Robin and Friedrich, Franziska and M{\"a}hringer, Andre and Schmidt, Peter J. and Schnick, Wolfgang},
  year = {2017},
  pages = {acs.chemmater.7b02900},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.7b02900},
  file = {/Users/shyue/Zotero/storage/WHDFALYK/2017 - Maak et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{maAtomicscaleOriginLarge2014,
  title = {Atomic-Scale Origin of the Large Grain-Boundary Resistance in Perovskite {{Li}}-Ion-Conducting Solid Electrolytes},
  author = {Ma, Cheng and Chen, Kai and Liang, Chengdu and Nan, Ce-Wen and Ishikawa, Ryo and More, Karren and Chi, Miaofang},
  year = {2014},
  volume = {7},
  pages = {1638},
  issn = {1754-5692},
  doi = {10.1039/c4ee00382a},
  journal = {Energy \& Environmental Science},
  number = {5}
}

@article{maazazStudyNaTiO21983,
  title = {A Study of the {{Na}} x {{TiO2}} System by Electrochemical Deintercalation},
  author = {Maazaz, A. and Delmas, C. and Hagenmuller, P.},
  year = {1983},
  volume = {1},
  pages = {45--51},
  issn = {0167-7861},
  doi = {10.1007/BF00658014},
  abstract = {The electrochemical deintercalation from the sheet oxide NaTiO 2 leads to new NaxTiO 2 materials. The deinterealation is reversible over the range 0.70 \textbackslash textless x \textbackslash textless 1, whereas irreversible modifications of the host structure occur by overvoltage (x \textbackslash textless 0.70). This behavior, which can be explained by migration of some titanium ions from the slabs to the intersheet space, may be considered as a 2D \textendash, 3D structural transition.},
  file = {/Users/shyue/Zotero/storage/DRP2DXZS/1983 - Maazaz, Delmas, Hagenmuller - Journal of Inclusion Phenomena.pdf},
  journal = {Journal of Inclusion Phenomena},
  keywords = {electrochemical desintercalation,sheet oxides,titanium bronzes},
  number = {1}
}

@article{macfarlaneConceptIonicityIonic2009,
  title = {On the Concept of Ionicity in Ionic Liquids.},
  author = {Macfarlane, Douglas R and Forsyth, Maria and Izgorodina, Ekaterina I and Abbott, Andrew P and Annat, Gary and Fraser, Kevin},
  year = {2009},
  month = jul,
  volume = {11},
  pages = {4962--7},
  issn = {1463-9076},
  doi = {10.1039/b900201d},
  abstract = {Ionic liquids are liquids comprised totally of ions. However, not all of the ions present appear to be available to participate in conduction processes, to a degree that is dependent on the nature of the ionic liquid and its structure. There is much interest in quantifying and understanding this 'degree of ionicity' phenomenon. In this paper we present transport data for a range of ionic liquids and evaluate the data firstly in terms of the Walden plot as an approximate and readily accessible approach to estimating ionicity. An adjusted Walden plot that makes explicit allowance for differences in ion sizes is shown to be an improvement to this approach for the series of ionic liquids described. In some cases, where diffusion measurements are possible, it is feasible to directly quantify ionicity via the Nernst-Einstein equation, confirming the validity of the adjusted Walden plot approach. Some of the ionic liquids studied exhibit ionicity values very close to ideal; this is discussed in terms of a model of a highly associated liquid in which the ion correlations have similar impact on both the diffusive and conductive motions. Ionicity, as defined, is thus a useful measure of adherence to the Nernst-Einstein equation, but is not necessarily a measure of ion availability in the chemical sense.},
  file = {/Users/shyue/Zotero/storage/U7YAWXWD/2009 - Macfarlane et al. - Physical Chemistry Chemical Physics.pdf},
  journal = {Physical Chemistry Chemical Physics},
  number = {25},
  pmid = {19562126}
}

@article{macfarlaneEnergyApplicationsIonic2013,
  title = {Energy Applications of Ionic Liquids},
  author = {MacFarlane, Douglas R. and Tachikawa, Naoki and Forsyth, Maria and Pringle, Jennifer M. and Howlett, Patrick C. and Elliott, Gloria D. and Davis, James H. and Watanabe, Masayoshi and Simon, Patrice and Angell, C. Austen},
  year = {2013},
  issn = {1754-5692},
  doi = {10.1039/c3ee42099j},
  abstract = {Ionic liquids offer a unique suite of properties that make them important candidates for a number of energy related applications. Cation \textendash{} anion combinations that exhibit low volatility coupled with high electrochemical and thermal stability, as well as ionic conductivity, create the possibility of designing ideal electrolytes for batteries, supercapacitors, dye sensitised solar cells and thermo-electrochemical cells. In the field of water splitting to produce hydrogen they have been used to synthesize some of the best performing water oxidation catalysts and some members of the protic ionic liquid family co-catalyse an unusual, very high energy efficiency water oxidation process. As fuel cell electrolytes, the high proton conductivity of some of the protic ionic liquid family offers the potential of fuel cells operating in the optimum temperature region above 100\textdegree C. Beyond electrochemical applications, the low vapour pressure of these liquids, along with their ability to offer tuneable functionality, also makes them ideal as CO2 absorbents for post-combustion CO2 capture. Similarly, the tuneable phase properties of the many members of this large family of salts are also allowing the creation of phase-change thermal energy storage materials having melting points tuned to the application. This perspective article provides an overview of these developing energy related applications of ionic liquids and offers some thoughts on the emerging challenges and opportunities.},
  journal = {Energy \& Environmental Science},
  number = {207890}
}

@article{macfarlaneIonicLiquidsElectrochemical2007,
  title = {Ionic {{Liquids}} in {{Electrochemical Devices}} and {{Processes}}: {{Managing Interfacial Electrochemistry}}},
  author = {Macfarlane, Douglas R and Forsyth, Maria and Howlett, Patrick C and PRINGLE, JM and SUN, J and ANNAT, G and NEIL, W and IZGORODINA, EI},
  year = {2007},
  volume = {40},
  pages = {1165--1173},
  file = {/Users/shyue/Zotero/storage/I5E2AEG3/2007 - Macfarlane et al. - Accounts of Chemical Research.pdf},
  journal = {Accounts of Chemical Research},
  number = {11}
}

@article{macfarlaneIonicLiquidsprogressFundamental2007,
  title = {Ionic Liquids-Progress on the Fundamental Issues},
  author = {MacFarlane, DR and Seddon, KR},
  year = {2007},
  volume = {60},
  pages = {3--5},
  file = {/Users/shyue/Zotero/storage/3KRI4LYQ/2007 - MacFarlane, Seddon - Australian Journal of Chemistry.pdf},
  journal = {Australian Journal of Chemistry},
  number = {1}
}

@article{macfarlaneIonicLiquidsReactions2010,
  title = {Ionic Liquids and Reactions at the Electrochemical Interface},
  author = {MacFarlane, Douglas R. and Pringle, Jennifer M. and Howlett, Patrick C. and Forsyth, Maria},
  year = {2010},
  volume = {12},
  pages = {1659--1669},
  issn = {1463-9084},
  doi = {10.1039/c001176m},
  file = {/Users/shyue/Zotero/storage/938FFZS6/2010 - MacFarlane et al. - Physical chemistry chemical physics PCCP.pdf},
  journal = {Physical chemistry chemical physics : PCCP},
  number = {8},
  pmid = {20145828}
}

@article{macfarlaneLithiumdopedPlasticCrystal1999,
  title = {Lithium-Doped Plastic Crystal Electrolytes Exhibiting Fast Ion Conduction for Secondary Batteries},
  author = {Macfarlane, Douglas R and Huang, Junhua and Forsyth, Maria},
  year = {1999},
  volume = {402},
  pages = {1998--2000},
  file = {/Users/shyue/Zotero/storage/CS5424ST/1999 - Macfarlane, Huang, Forsyth - Nature.pdf},
  journal = {Nature},
  number = {DECEMBER}
}

@article{macfarlanePyrrolidiniumImidesNew1999,
  title = {Pyrrolidinium {{Imides}}: {{A New Family}} of {{Molten Salts}} and {{Conductive Plastic Crystal Phases}}},
  author = {MacFarlane, D. R. and Meakin, P. and Sun, J. and Amini, N. and Forsyth, M.},
  year = {1999},
  month = may,
  volume = {103},
  pages = {4164--4170},
  issn = {1520-6106},
  doi = {10.1021/jp984145s},
  file = {/Users/shyue/Zotero/storage/TUA2AD6M/1999 - MacFarlane et al. - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  number = {20}
}

@article{mackrodtDirectEvidenceHoles1996,
  title = {Direct Evidence of {{O}}(p) Holes in {{Li}}-Doped {{NiO}} from {{Hartree}}-{{Fock}} Calculations},
  author = {Mackrodt, W},
  year = {1996},
  month = feb,
  volume = {250},
  pages = {66--70},
  issn = {00092614},
  doi = {10.1016/0009-2614(95)01415-2},
  file = {/Users/shyue/Zotero/storage/5UF2SF9J/1996 - Mackrodt - Chemical Physics Letters.pdf},
  journal = {Chemical Physics Letters},
  number = {1}
}

@article{macneilComparisonElectrodeElectrolyte2002,
  title = {A Comparison of the Electrode/Electrolyte Reaction at Elevated Temperatures for Various {{Li}}-Ion Battery Cathodes},
  author = {MacNeil, DD and Zhonghua, L and Chen, Z and Dahn, JR},
  year = {2002},
  volume = {108},
  pages = {8--14},
  issn = {03787753},
  doi = {10.1016/S0378-7753(01)01013-8},
  file = {/Users/shyue/Zotero/storage/KR4DTMXG/2002 - MacNeil et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {cathodes,dsc,lithium-ion},
  number = {1-2}
}

@inproceedings{macqueenMethodsClassificationAnalysis1967,
  title = {Some {{Methods}} for {{Classification}} and {{Analysis}} of {{MultiVariate Observations}}},
  booktitle = {Proc. of the Fifth {{Berkeley Symposium}} on {{Mathematical Statistics}} and {{Probability}}},
  author = {MacQueen, J B},
  editor = {Cam, L M Le and Neyman, J},
  year = {1967},
  volume = {1},
  pages = {281--297},
  publisher = {{University of California Press}},
  file = {/Users/shyue/Zotero/storage/Y5EG28WD/1967 - MacQueen - Proc. of the fifth Berkeley Symposium on Mathematical Statistics and Probability.pdf},
  keywords = {kmeans}
}

@article{madsenBoltzTraP2ProgramInterpolating2018,
  title = {{{BoltzTraP2}}, a Program for Interpolating Band Structures and Calculating Semi-Classical Transport Coefficients},
  author = {Madsen, Georg K.H. and Carrete, Jes{\'u}s and Verstraete, Matthieu J.},
  year = {2018},
  month = oct,
  volume = {231},
  pages = {140--145},
  issn = {00104655},
  doi = {10.1016/j.cpc.2018.05.010},
  abstract = {BoltzTraP2 is a software package for calculating a smoothed Fourier expression of periodic functions and the Onsager transport coefficients for extended systems using the linearized Boltzmann transport equation. It uses only the band and k-dependent quasi-particle energies, as well as the intra-band optical matrix elements and scattering rates, as input. The code can be used via a command-line interface and/or as a Python module. It is tested and illustrated on a simple parabolic band example as well as silicon. The positive Seebeck coefficient of lithium is reproduced in an example of going beyond the constant relaxation time approximation.},
  file = {/Users/shyue/Zotero/storage/ALCDML5G/Madsen et al. - 2018 - BoltzTraP2, a program for interpolating band struc.pdf;/Users/shyue/Zotero/storage/PVGHX2WY/Madsen et al. - 2018 - BoltzTraP2, a program for interpolating band struc.pdf},
  journal = {Computer Physics Communications},
  keywords = {Condensed Matter - Materials Science},
  language = {en}
}

@article{madsenBoltzTraPCodeCalculating2006,
  title = {{{BoltzTraP}}. {{A}} Code for Calculating Band-Structure Dependent Quantities},
  author = {Madsen, G. K H and Singh, David J.},
  year = {2006},
  volume = {175},
  pages = {67--71},
  issn = {00104655},
  doi = {10.1016/j.cpc.2006.03.007},
  abstract = {A program for calculating the semi-classic transport coefficients is described. It is based on a smoothed Fourier interpolation of the bands. From this analytical representation we calculate the derivatives necessary for the transport distributions. The method is compared to earlier calculations, which in principle should be exact within Boltzmann theory, and a very convincing agreement is found. Program summary: Title of program:BoltzTraP. Catalogue identifier:ADXU\_v1\_0. Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADXU\_v1\_0. Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland. Licensing provisions:none. Programming language used:Fortran 90. Computer:The program should work on any system with a F90 compiler. The code has been tested with the Intel Fortran compiler. Operating system:Unix/Linux. RAM:bytes up to 2 GB for low symmetry, small unit cell structures. No. of lines in distributed program, including test data, etc.:1 534 213. No. of bytes in distributed program, including test data, etc.:27 473 227. Distribution format:tar.gz. External routines:The LaPack and Blas libraries are needed. Nature of problem:Analytic expansion of energy-bands. Calculation of semi-classic integrals. Solution method:Smoothed Fourier expansion of bands. Running time:Up to 3 hours for low symmetry, small unit cell structures. ?? 2006 Elsevier B.V. All rights reserved.},
  file = {/Users/shyue/Zotero/storage/8MZJ93RI/2006 - Madsen, Singh - Computer Physics Communications.pdf},
  journal = {Computer Physics Communications},
  keywords = {Boltzmann theory,Conductivity,Fourier expansion,Hall effect,Thermopower},
  number = {1}
}

@article{maElectrochemicalPropertiesMonoclinic2011,
  title = {Electrochemical {{Properties}} of {{Monoclinic NaMnO2}}},
  author = {Ma, Xiaohua and Chen, Hailong and Ceder, Gerbrand},
  year = {2011},
  volume = {158},
  pages = {A1307},
  issn = {00134651},
  doi = {10.1149/2.035112jes},
  file = {/Users/shyue/Zotero/storage/TZP6M43K/2011 - Ma, Chen, Ceder - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {12}
}

@article{maeshimaQuantitativeEvaluationElectrochemical2010,
  title = {Quantitative {{Evaluation}} of {{Electrochemical Potential Windows}} of {{Electrolytes}} for {{Electric Double}}-{{Layer Capacitors Using Ab Initio Calculations}}},
  author = {Maeshima, Hiroyuki and Moriwake, Hiroki and Kuwabara, Akihide and Fisher, Craig a. J.},
  year = {2010},
  volume = {157},
  pages = {A696},
  issn = {00134651},
  doi = {10.1149/1.3368694},
  file = {/Users/shyue/Zotero/storage/35QV9MYH/2010 - Maeshima et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {6}
}

@article{maginnMolecularSimulationIonic2009,
  title = {Molecular Simulation of Ionic Liquids: Current Status and Future Opportunities},
  author = {Maginn, E J},
  year = {2009},
  month = sep,
  volume = {21},
  pages = {373101},
  issn = {0953-8984},
  doi = {10.1088/0953-8984/21/37/373101},
  file = {/Users/shyue/Zotero/storage/J2WCBR8C/2009 - Maginn - Journal of Physics Condensed Matter.pdf},
  journal = {Journal of Physics: Condensed Matter},
  number = {37}
}

@article{maHighRateMicronSized2010,
  title = {High {{Rate Micron}}-{{Sized Ordered LiNi}}[Sub 0.5]{{Mn}}[Sub 1.5]{{O}}[Sub 4]},
  author = {Ma, Xiaohua and Kang, Byoungwoo and Ceder, Gerbrand},
  year = {2010},
  volume = {157},
  pages = {A925},
  issn = {00134651},
  doi = {10.1149/1.3439678},
  abstract = {Ordered LiNi0.5Mn1.5O4 was synthesized through a solid-state reaction. Even though the material has a particle size of 3\textendash 5 \textmu m, it shows very high rate capability and excellent capacity retention. The capacity is as high as 78 mAh/g at a 167C discharge rate. This high discharge rate performance is consistent with first-principles calculations of the activation barrier for lithium motion, which predict the lithium diffusivity in this material to be around 10-9\textendash 10-8 cm2/s. We also systematically investigated the effect of several cell components and electrode construction on the measured rate performance and conclude that care has to be taken to remove all other rate limitations from the cell to measure the rate performance of an electrode material.},
  file = {/Users/shyue/Zotero/storage/KGSIKRMJ/2010 - Ma, Kang, Ceder - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {8}
}

@article{maierIonicConductionSpace1995,
  title = {Ionic Conduction in Space Charge Regions},
  author = {Maier, J},
  year = {1995},
  volume = {23},
  pages = {171--263},
  issn = {00796786},
  doi = {10.1016/0079-6786(95)00004-E},
  file = {/Users/shyue/Zotero/storage/47CJPQ46/1995 - Maier - Progress in Solid State Chemistry.pdf},
  journal = {Progress in Solid State Chemistry},
  number = {3}
}

@article{maImprovedCapacityRetention2012,
  title = {Improved {{Capacity Retention}} for {{LiVO2}} by {{Cr Substitution}}},
  author = {Ma, X. and Hautier, G. and Jain, A. and Doe, R. and Ceder, G.},
  year = {2012},
  month = dec,
  volume = {160},
  pages = {A279--A284},
  issn = {0013-4651},
  doi = {10.1149/2.046302jes},
  abstract = {We present a layered Li-intercalation oxide that operates on the V3+/V4+ redox couple. The stabilization effect of adding a +3 element into the layered LiVO2 has been studied by first principles calculations. We identified Cr substitution into LiVO2 to be promising for stabilizing a layered material based on the V redox couple. Layered LiCrxV1-xO2 (x = 0.1, 0.2, 0.4, 0.5) has been synthesized and tested electrochemically. The improved capacity retention confirms that the structural stability of delithiated LiVO2 is improved by Cr doping.},
  file = {/Users/shyue/Zotero/storage/ZH9YEVNK/2012 - Ma et al. - Journal of the Electrochemical Society.pdf},
  journal = {Journal of the Electrochemical Society},
  number = {2}
}

@article{maInterfacialStabilityLi2016,
  title = {Interfacial {{Stability}} of {{Li Metal}}\textendash{{Solid Electrolyte Elucidated}} via in {{Situ Electron Microscopy}}},
  author = {Ma, Cheng and Cheng, Yongqiang and Yin, Kuibo and Luo, Jian and Sharafi, Asma and Sakamoto, Jeff and Li, Juchuan and More, Karren L. and Dudney, Nancy J. and Chi, Miaofang},
  year = {2016},
  month = oct,
  pages = {acs.nanolett.6b03223},
  issn = {1530-6984},
  doi = {10.1021/acs.nanolett.6b03223},
  file = {/Users/shyue/Zotero/storage/QGBE29FR/2016 - Ma et al. - Nano Letters.pdf},
  journal = {Nano Letters},
  keywords = {decade has witnessed the,demand for alternative energy,electron microscopy,emergence of numerous energy,fuels,in situ,interface,lithium metal,passivation,replace imminently exhausting fossil,solid electrolytes,sources to,stability,the past,ue to an urgent}
}

@article{maiselCanonicalStabilityElasticity2012,
  title = {A Canonical Stability\textendash Elasticity Relationship Verified for One Million Face-Centred-Cubic Structures},
  author = {Maisel, Sascha B. and H{\"o}fler, Michaela and M{\"u}ller, Stefan},
  year = {2012},
  month = nov,
  pages = {9--13},
  issn = {0028-0836},
  doi = {10.1038/nature11609},
  abstract = {Any thermodynamically stable or metastable phase corresponds to a local minimum of a potentially very complicated energy landscape. But however complex the crystal might be, this energy landscape is of parabolic shape near its minima. Roughly speaking, the depth of this energy well with respect to some reference level determines the thermodynamic stability of the system, and the steepness of the parabola near its minimum determines the system's elastic properties. Although changing alloying elements and their concentrations in a given material to enhance certain properties dates back to the Bronze Age1,2, the systematic search for desirable properties in metastable atomic configurations at a fixed stoichiometry is a very recent tool in materials design3. Here we demonstrate, using first-principles studies of four binary alloy systems, that the elastic properties of face-centred-cubic intermetallic compounds obey certain rules. We reach two conclusions based on calculations on a huge subset of the face-centred-cubic configuration space. First, the stiffness and the heat of formation are negatively correlated with a nearly constant Spearman correlation4 for all concentrations. Second, the averaged stiffness of metastable configurations at a fixed concentration decays linearly with their distance to the ground-state line (the phase diagram of an alloy at zero Kelvin). We hope that our methods will help to simplify the quest for new materials with optimal properties from the vast configuration space available.},
  journal = {Nature},
  number = {V}
}

@article{majewskiPhaseDiagramStudies1997,
  title = {Phase Diagram Studies in the System {{Bi}}\textendash{{Pb}}\textendash{{Sr}}\textendash{{Ca}}\textendash{{Cu}}\textendash{{O}}\textendash{{Ag}}},
  author = {Majewski, P},
  year = {1997},
  month = may,
  volume = {10},
  pages = {453},
  issn = {1520-6106},
  abstract = {X-ray diffraction with synchrotron radiation has been used to study in situ the chemical interaction of beta-rhombohedral boron with boron (III) oxide and phase relations in the B-B2O3 system at pressures up to 6 GPa in the temperature range from 300 to 2800 K. The B-B2O3 system has been thermodynamically analyzed, and its equilibrium phase diagram at 5 GPa has been constructed. Only one thermodynamically stable boron suboxide, B6O, exists in the system. It forms eutectic equilibria with boron and B2O3.},
  file = {/Users/shyue/Zotero/storage/RR5KID8W/1997 - Majewski - Superconductor Science and Technology.pdf},
  journal = {Superconductor Science and Technology}
}

@article{maldonado-mansoHighLithiumIonic2003,
  title = {High {{Lithium Ionic Conductivity}} in the {{Li}} 1+ x {{Al}} x {{Ge}} y {{Ti}} 2 - x - y ({{PO}} 4 ) 3 {{NASICON Series}}},
  author = {{Maldonado-Manso}, Pilar and Losilla, Enrique R and {Mart{\'i}nez-Lara}, Mar{\'i}a and Aranda, Miguel A G and Bruque, Sebasti{\'a}n and Mouahid, Fatima E and Zahir, Mohammed},
  year = {2003},
  month = may,
  volume = {15},
  pages = {1879--1885},
  issn = {0897-4756},
  doi = {10.1021/cm021717j},
  abstract = {Two Li1+xAlxGeyTi2-x-y(PO4)3 (0.2 e x e 0.8; y ) 0.8, 1.0) solid solutions have been prepared as polycrystalline powders. These compounds crystallize in the NASICON-type structure, R3hc space group, and the crystal structures have been characterized by the Rietveld method with laboratory X-ray powder diffraction data. The cell parameters evolution along the two series agrees with the substitution of larger Ti4+ by smaller Ge4+ and Al3+ cations. The electrical properties have been characterized by an impedance study. Bulk conductivity values at room temperature are close to 10-3 S\^acm-1 with low activation energies (0.35 eV). The trajectories of the Li+ cations have been simulated from the bond valence sum calculation. Structural keys, which justify the high ionic conductivity and the low activation energy, are discussed.},
  file = {/Users/shyue/Zotero/storage/3J4HP872/2003 - Maldonado-Manso et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {9}
}

@article{malikKineticsNonequilibriumLithium2011,
  title = {Kinetics of Non-Equilibrium Lithium Incorporation in {{LiFePO4}}.},
  author = {Malik, Rahul and Zhou, Fei and Ceder, G},
  year = {2011},
  month = aug,
  volume = {10},
  pages = {587--90},
  issn = {1476-1122},
  doi = {10.1038/nmat3065},
  abstract = {Lithium-ion batteries are a key technology for multiple clean energy applications. Their energy and power density is largely determined by the cathode materials, which store Li by incorporation into their crystal structure. Most commercialized cathode materials, such as LiCoO(2) (ref. 1), LiMn(2)O(4) (ref. 2), Li(Ni,Co,Al)O(2) or Li(Ni,Co,Mn)O(2) (ref. 3), form solid solutions over a large concentration range, with occasional weak first-order transitions as a result of ordering of Li or electronic effects. An exception is LiFePO(4), which stores Li through a two-phase transformation between FePO(4) and LiFePO(4) (refs 5-8). Notwithstanding having to overcome extra kinetic barriers, such as nucleation of the second phase and growth through interface motion, the observed rate capability of LiFePO(4) has become remarkably high. In particular, once transport limitations at the electrode level are removed through carbon addition and particle size reduction, the innate rate capability of LiFePO(4) is revealed to be very high. We demonstrate that the reason LiFePO(4) functions as a cathode at reasonable rate is the availability of a single-phase transformation path at very low overpotential, allowing the system to bypass nucleation and growth of a second phase. The Li(x)FePO(4) system is an example where the kinetic transformation path between LiFePO(4) and FePO(4) is fundamentally different from the path deduced from its equilibrium phase diagram.},
  file = {/Users/shyue/Zotero/storage/QXL26YQK/2011 - Malik, Zhou, Ceder - Nature materials.pdf},
  journal = {Nature materials},
  number = {8},
  pmid = {21765400}
}

@article{malikParticleSizeDependence2010,
  title = {Particle Size Dependence of the Ionic Diffusivity.},
  author = {Malik, Rahul and Burch, Damian and Bazant, Martin and Ceder, Gerbrand},
  year = {2010},
  month = oct,
  volume = {10},
  pages = {4123--7},
  issn = {1530-6992},
  doi = {10.1021/nl1023595},
  abstract = {Diffusion constants are typically considered to be independent of particle size with the benefit of nanosizing materials arising solely from shortened transport paths. We show that for materials with one-dimensional atomic migration channels, the diffusion constant depends on particle size with diffusion in bulk being much slower than in nanoparticles. This model accounts for conflicting data on LiFePO(4), an important material for rechargeable lithium batteries, specifically explaining why it functions exclusively on the nanoscale.},
  file = {/Users/shyue/Zotero/storage/4E4M5USY/2010 - Malik et al. - Nano letters(2).pdf},
  journal = {Nano letters},
  keywords = {ab initio,batteries,diffusion,nano},
  number = {10},
  pmid = {20795627}
}

@article{malikPhaseDiagramElectrochemical2009,
  title = {Phase Diagram and Electrochemical Properties of Mixed Olivines from First-Principles Calculations},
  author = {Malik, Rahul and Zhou, Fei and Ceder, Gerbrand},
  year = {2009},
  month = jun,
  volume = {79},
  pages = {1--7},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.79.214201},
  file = {/Users/shyue/Zotero/storage/2IATKT79/2009 - Malik, Zhou, Ceder - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {21}
}

@article{mallikarjunsharadaAutomatedTransitionState2012,
  title = {Automated {{Transition State Searches}} without {{Evaluating}} the {{Hessian}}},
  author = {Mallikarjun Sharada, Shaama and Zimmerman, Paul M. and Bell, Alexis T. and {Head-Gordon}, Martin},
  year = {2012},
  month = dec,
  volume = {8},
  pages = {5166--5174},
  issn = {1549-9618},
  doi = {10.1021/ct300659d},
  abstract = {Accurate and speedy determination of transition structures (TSs) is essential for computational studies on reaction pathways, particularly when the process involves expensive electronic structure calculations. Many search algorithms require a good initial guess of the TS geometry, as well as a Hessian input that possesses a structure consistent with the desired saddle point. Among the double-ended interpolation methods for generation of the guess for the TS, the freezing string method (FSM) is proven to be far less expensive compared to its predecessor, the growing string method (GSM). In this paper, it is demonstrated that the efficiency of this technique can be improved further by replacing the conjugate gradient optimization step (FSM-CG) with a quasi-Newton line search coupled with a BFGS Hessian update (FSM-BFGS). A second crucial factor that affects the speed with which convergence to the TS is achieved is the quality and cost of the Hessian of the energy for the guessed TS. For electronic structure calculations, the cost of calculating an exact Hessian increases more rapidly with system size than the energy and gradient. Therefore, to sidestep calculation of the exact Hessian, an approximate Hessian is constructed, using the tangent direction and local curvature at the TS guess. It is demonstrated that the partitioned-rational function optimization algorithm for locating TSs with this approximate Hessian input performs at least as well as with an exact Hessian input in most test cases. The two techniques, FSM and approximate Hessian construction, therefore can significantly reduce costs associated with finding TSs.},
  file = {/Users/shyue/Zotero/storage/I4U7BAEA/2012 - Mallikarjun Sharada et al. - Journal of Chemical Theory and Computation.pdf},
  journal = {Journal of Chemical Theory and Computation},
  number = {12}
}

@article{maltaIntensities4f4fTransitions2003,
  title = {Intensities of 4f-4f Transitions in Glass Materials},
  author = {Malta, Oscar L. and Carlos, Lu{\'i}s D.},
  year = {2003},
  volume = {26},
  pages = {889--895},
  issn = {01004042},
  doi = {10.1590/S0100-40422003000600018},
  abstract = {In this article we review some of the basic aspects of rare earth spectroscopy applied to vitreous materials. The characteristics of the intra-atomic free ion and ligand field interactions, as well as the formalisms of the forced electric dipole and dynamic coupling mechanisms of 4f-4f intensities, are outlined. The contribution of the later mechanism to the 4f-4f intensities is critically discussed, a point that has been commonly overlooked in the literature of rare earth doped glasses. The observed correlation between the empirical intensity parameter Omega(2) and the covalence of the ion first coordination shell is discussed accordingly to the theoretical predictions.},
  file = {/Users/shyue/Zotero/storage/XE3M2ML7/2003 - Malta, Carlos - Quimica Nova.pdf},
  journal = {Quimica Nova},
  keywords = {4f-4f intensities,Photoluminescence spectroscopy,Rare earth ions},
  number = {6}
}

@article{malyiSearchNewReconstructions2014,
  title = {In Search of New Reconstructions of (001) {$\alpha$}-Quartz Surface: A First Principles Study},
  author = {Malyi, Oleksandr I. and Kulish, Vadym V. and Persson, Clas},
  year = {2014},
  month = oct,
  issn = {2046-2069},
  doi = {10.1039/C4RA10726H},
  file = {/Users/shyue/Zotero/storage/85FM8BZZ/2014 - Malyi, Kulish, Persson - RSC Adv.pdf},
  journal = {RSC Adv.}
}

@article{manickamLithiumInsertionNASICON2003,
  title = {Lithium {{Insertion}} into {{NASICON Frameworks}}},
  author = {Manickam, M. and Minato, K. and Takata, M.},
  year = {2003},
  volume = {150},
  pages = {A1085},
  issn = {00134651},
  doi = {10.1149/1.1589019},
  abstract = {Intercalation of lithium into the vacant sites in the host framework structure of sodium silicon conductor NASICON with various transition metal phosphates can be achieved electrochemically at room temperature. The framework compoundsM2(PO4)3 withM  Ti, Nb, Mn, Nb, and M0.5 shaped cell made in our laboratory. To understand the role of trivalent cation Mn, Fe, Cr on the position of the octahedral  Nb1.5(PO4)3 with M  Mn, Fe, Cr, were electrochemically characterized in a cylindrically Nb5/Nb4,Nb4/Nb3 niobium redox couple in the framework compounds having the same polyanion, (PO4)3, we have investigated various transition metal phosphates. The three trivalent cation substitutions vary in electrochemical behavior in the manner in which the (PO4) tetrahedron stabilizes the redox couples in the octahedral sites. The position of the Nb5/Nb4 redox couple for M  Mn, Fe, Cr lies at 1.9, 2.1, and 2.3 V and the position of the Nb4/Nb3 redox couple for all trivalent cations lies at 1.6 V. For the parent compound, TiNbPO4)3 , the first two equivalents of Li appear to be inserted at an average voltage of around 2.2 V. The reason for this difference in the position of the redox energies is related to changes in the stability of the octahedral sites in the structure.},
  file = {/Users/shyue/Zotero/storage/CMZ6QB24/2003 - Manickam, Minato, Takata - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {8}
}

@article{manningCorrelatedWalkDiffusion1965,
  title = {Correlated {{Walk}} and {{Diffusion Equations}} in a {{Driving Force}}},
  author = {Manning, John},
  year = {1965},
  month = jul,
  volume = {139},
  pages = {A126--A135},
  issn = {0031-899X},
  doi = {10.1103/PhysRev.139.A126},
  file = {/Users/shyue/Zotero/storage/5496XK28/1965 - Manning - Physical Review.pdf},
  journal = {Physical Review},
  number = {1A}
}

@article{mansouritehraniHardSuperhardMaterials2019,
  title = {Hard and Superhard Materials: {{A}} Computational Perspective},
  author = {Mansouri Tehrani, Aria and Brgoch, Jakoah},
  year = {2019},
  month = mar,
  volume = {271},
  pages = {47--58},
  issn = {00224596},
  doi = {10.1016/j.jssc.2018.10.048},
  abstract = {Hard and superhard materials are essential for a myriad of scientific, biomedical, and industrial applications. Their ability to resist indentation stems from the relationship between the crystal structure, chemical composition, and microstructure. The complexity of this interdependence has limited researchers to often conduct comprehensive experimental investigations, with occasional support by computation. One of the main difficulties is that hardness is influenced by many factors, which requires many comprehensive calculations to account for multiple length scales ranging from atomic interactions (intrinsic hardness) to long length scales encompassing microstructure (extrinsic hardness). Nevertheless, improvements in computational methodologies and access to high-performance computing clusters have provided essential insight on the mechanisms of deformation, as well as pinpointed some crystal chemical traits that generate high hardness. This contribution discusses notable computational developments in the field spanning multiple length scales, including modeling the process of indentation through molecular dynamics, identifying computational theories of hardness through density functional theory, and screening for optimal materials through machine learning. Reviewing these research accomplishments not only highlights some important projects, but it also provides indications of potential research directions and opportunities to advance the development of hard and superhard materials through computation.},
  file = {/Users/shyue/Zotero/storage/Q3CUFLNM/2019 - Mansouri Tehrani, Brgoch - Journal of Solid State Chemistry.pdf},
  journal = {Journal of Solid State Chemistry},
  number = {September 2018}
}

@article{mansouritehraniMachineLearningDirected2018,
  title = {Machine {{Learning Directed Search}} for {{Ultraincompressible}}, {{Superhard Materials}}},
  author = {Mansouri Tehrani, Aria and Oliynyk, Anton O. and Parry, Marcus and Rizvi, Zeshan and Couper, Samantha and Lin, Feng and Miyagi, Lowell and Sparks, Taylor D. and Brgoch, Jakoah},
  year = {2018},
  month = aug,
  volume = {140},
  pages = {9844--9853},
  issn = {0002-7863},
  doi = {10.1021/jacs.8b02717},
  abstract = {In the pursuit of materials with exceptional mechanical properties, a machine-learning model is developed to direct the synthetic efforts toward compounds with high hardness by predicting the elastic moduli as a proxy. This approach screens 118 287 compounds compiled in crystal structure databases for the materials with the highest bulk and shear moduli determined by support vector machine regression. Following these models, a ternary rhenium tungsten carbide and a quaternary molybdenum tungsten borocarbide are selected and synthesized at ambient pressure. High-pressure diamond anvil cell measurements corroborate the machine-learning prediction of the bulk modulus with less than 10\% error, as well as confirm the ultraincompressible nature of both compounds. Subsequent Vickers microhardness measurements reveal that each compound also has an extremely high hardness exceeding the superhard threshold of 40 GPa at low loads (0.49 N). These results show the effectiveness of materials development through state-o...},
  file = {/Users/shyue/Zotero/storage/BFVJJ6TG/2018 - Mansouri Tehrani et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {31}
}

@article{manthiramCrystalchemicalGuideUnderstanding2013,
  title = {A Crystal-Chemical Guide for Understanding Redox Energy Variations of the {{M2}}+/3+ Couples in Polyanion Cathodes for Lithium-Ion Batteries},
  author = {Manthiram, Arumugam and Gutierrez, Arturo and Benedek, Nicole A},
  year = {2013},
  month = sep,
  pages = {130919071633001},
  issn = {0897-4756},
  doi = {10.1021/cm401949n},
  abstract = {A crystal-chemical guide is provided for understanding how factors such as the crystal structure and covalency of the polyanion affect the M2+/3+ redox energies in polyanion cathodes. Although there are more rigorous techniques available, our approach is precise in spite of being simple. We show that an accurate prediction can be made with regard to the voltages delivered based on a basic understanding of how the coordination of the transition-metal ion affects the covalency of the M-O bond. Additionally, a new method for assessing the covalency of the polyanion (beyond the electronegativity of the countercation) is presented and used to explain why the voltage delivered by Li2MP2O7 cathodes is higher than that of LiMPO4. Furthermore, a comparison of the silicate and phosphate structures reveals that edge sharing between transition metal polyhedra and other cation polyhedra has an opposite effect on the voltage delivered by these materials. For instance, edge sharing with LiO4 polyhedra in the silicates raises the M2+/3+ redox energy, whereas edge sharing with PO4 polyhedra in the phosphates lowers the M2+/3+ redox energy. This is due to a difference in the strength of the repulsive force exerted on the transition metal by the P5+ cation when compared to Li+. This observation is significant since edge sharing has generally been viewed as a structural feature that lowers the redox energy. Lastly, crystal field splitting consideration alone is not sufficient to understand the voltage trends for polyanion cathodes and one must consider the contributions of the structure and/ or the inductive effect. Our analysis provides new insights that may prove useful in tuning the voltage of existing polyanion systems and in the design of new cathode materials.},
  file = {/Users/shyue/Zotero/storage/A4939C2C/2013 - Manthiram, Gutierrez, Benedek - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {inductive e ff ect,lithium-ion batteries,polyanion cathodes,redox couples,resonance forms,transition metal coordination}
}

@article{manthiramPerspectiveHighvoltageLiMn12014,
  title = {A Perspective on the High-Voltage {{LiM

license_type: permissive

branch_name: refs/heads/master

extension: bib