text:
n1}}.{{5Ni0}}.{{5O4}} Spinel Cathode for Lithium-Ion Batteries},
  author = {Manthiram, Arumugam and Chemelewski, Katharine and Lee, Eun-Sung},
  year = {2014},
  volume = {7},
  pages = {1339},
  issn = {1754-5692},
  doi = {10.1039/c3ee42981d},
  abstract = {The LiMn1.5Ni0.5O4 spinel is an attractive cathode candidate for next generation lithium-ion batteries as it offers high power capability with an operating voltage of {$\sim$}4.7 V and a capacity of {$\sim$}135 mA h g-1. However, its commercialization is plagued by severe capacity fade, particularly at elevated temperatures, in full cells employing a graphite anode. This perspective article provides an overview of the recent developments on understanding various factors that influence the electrochemical performance of the high-voltage spinel cathodes. The factors include the degree of cation ordering, Mn3+ content, morphology, and surface planes/compositions in contact with the electrolyte, which are influenced by synthesis and annealing conditions as well as cation doping. For example, samples with a \{111\} family of surface planes show superior performance. Recent magnetic measurements and examination of discharge profiles below 3 V have become valuable to get a more precise measure of the degree of cation ordering. Also, surface modifications and electrolyte additives have shown marginal gains. Although acceptable performances have been obtained in half-cells with a metallic lithium anode, capacity fade is seen in full cells with a graphite anode due to metal dissolution at the high operating voltage of 4.7 V and Li+ consumption by the steadily forming solid-electrolyte interphase (SEI) layer promoted by Mn/Ni deposition on the graphite surface. Based on the current understanding, future directions are pointed out. This journal is \textcopyright{} the Partner Organisations 2014.},
  journal = {Energy \& Environmental Science},
  number = {4}
}

@article{maOrderedDisorderedPolymorphs2015,
  title = {Ordered and {{Disordered Polymorphs}} of {{Na}}({{Ni}} 2/3 {{Sb}} 1/3 ){{O}} 2 : {{Honeycomb}}-{{Ordered Cathodes}} for {{Na}}-{{Ion Batteries}}},
  author = {Ma, Jeffrey and Bo, Shou-Hang and Wu, Lijun and Zhu, Yimei and Grey, Clare P. and Khalifah, Peter G.},
  year = {2015},
  month = apr,
  volume = {27},
  pages = {2387--2399},
  issn = {0897-4756},
  doi = {10.1021/cm504339y},
  file = {/Users/shyue/Zotero/storage/ZNNFAI8N/2015 - Ma et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {7}
}

@article{marcolongoIonicCorrelationsFailure2017,
  title = {Ionic Correlations and Failure of {{Nernst}}-{{Einstein}} Relation in Solid-State Electrolytes},
  author = {Marcolongo, Aris and Marzari, Nicola},
  year = {2017},
  volume = {1},
  pages = {025402},
  issn = {2475-9953},
  doi = {10.1103/PhysRevMaterials.1.025402},
  abstract = {A microscopic understanding of fast ionic transport is fundamental to design novel solid-state electrolytes. We address the role of correlations in these systems and study in detail the tracer and charge diffusion coefficients, deriving a novel inequality between these two quantities. We investigate the failure of the Nernst-Einstein and the physical consequences of a nontrivial Haven ratio with extensive first-principles molecular dynamics in the fast ion conductor Li 10 GeP 2 S 12 . Last, we show that the approximate tracer diffusion still provides accurate activation free energies.},
  file = {/Users/shyue/Zotero/storage/J9BG2GND/2017 - Marcolongo, Marzari - Physical Review Materials.pdf},
  journal = {Physical Review Materials},
  number = {2}
}

@article{marcusElectroTransferReactions1993,
  title = {Electro {{Transfer Reactions}} in {{Chemistry}}. {{Theory}} and {{Experiment}}},
  author = {Marcus, Rudolph A.},
  year = {1993},
  volume = {65},
  pages = {599},
  file = {/Users/shyue/Zotero/storage/TK97AWQ3/1993 - Marcus - Reviews of Modern Physics.pdf},
  journal = {Reviews of Modern Physics},
  number = {3}
}

@book{marcusIonSolvation1985,
  title = {Ion {{Solvation}}},
  author = {Marcus, Y.},
  year = {1985},
  publisher = {{John Wiley \& Sons}},
  isbn = {0-471-90756-1}
}

@article{marcusTheoryOxidationReductionReactions1956,
  title = {On the {{Theory}} of {{Oxidation}}-{{Reduction Reactions Involving Electron Transfer}}. {{I}}},
  author = {Marcus, R. A.},
  year = {1956},
  volume = {24},
  pages = {966},
  issn = {00219606},
  doi = {10.1063/1.1742723},
  file = {/Users/shyue/Zotero/storage/YPNQNFF5/1956 - Marcus - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  number = {5}
}

@article{marenichUnviersalSolvationModle2009,
  title = {Unviersal Solvation Modle Based on Solute Electron Density and a Contiuum Model of the Solvent Defind by the Bulk Dielectric Constant and Atomic Surface Tensions},
  author = {Marenich, Aleksandr V and Cramer, Christopher J and Truhlar, Donald G},
  year = {2009},
  volume = {113},
  pages = {6378--6396},
  issn = {1520-6106},
  doi = {10.1021/jp810292n},
  abstract = {We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the solvent. The model is called SMD, where the ``D'' stands for ``density'' to denote that the full solute electron density is used without defining partial atomic charges. ``Continuum'' denotes that the solvent is not represented explicitly but rather as a dielectric medium with surface tension at the solute-solvent boundary. SMD is a universal solvation model, where ``universal'' denotes its applicability to any charged or uncharged solute in any solvent or liquid medium for which a few key descriptors are known (in particular, dielectric constant, refractive index, bulk surface tension, and acidity and basicity parameters). The model separates the observable solvation free energy into two main components. The first component is the bulk electrostatic contribution arising from a self-consistent reaction field treatment that involves the solution of the nonho...},
  file = {/Users/shyue/Zotero/storage/XNUKN9X4/2009 - Marenich, Cramer, Truhlar - J. Phys. Chem. B.pdf},
  journal = {J. Phys. Chem. B.}
}

@article{margulisDryExcessElectrons2011,
  title = {Dry Excess Electrons in Room-Temperature Ionic Liquids.},
  author = {Margulis, Claudio J and Annapureddy, Harsha V R and De Biase, Pablo M and Coker, David and Kohanoff, Jorge and Del P{\'o}polo, Mario G},
  year = {2011},
  month = dec,
  volume = {133},
  pages = {20186--93},
  issn = {1520-5126},
  doi = {10.1021/ja203412v},
  abstract = {In this article, we describe general trends to be expected at short times when an excess electron is generated or injected in different room-temperature ionic liquids (RTILs). Perhaps surprisingly, the excess electron does not localize systematically on the positively charged cations. Rather, the excess charge localization pattern is determined by the cation and anion HOMO/LUMO gaps and, more importantly, by their relative LUMO alignments. As revealed by experiments, the short-time (ps/ns) transient UV spectrum of excess electrons in RTILs is often characterized by two bands, a broad band at low energies (above 1000 nm) and another weaker band at higher energies (around 400 nm). Our calculations show that the dry or presolvated electron spectrum (fs) also has two similar features. The broad band at low energies is due to transitions between electronic states with similar character on ions of the same class but in different locations of the liquid. The lower-intensity band at higher energies is due to transitions in which the electron is promoted to electronic states of different character, in some cases on counterions. Depending on the chemical nature of the RTIL, and especially on the anions, excess electrons can localize on cations or anions. Our findings hint at possible design strategies for controlling electron localization, where electron transfer or transport across species can be facilitated or blocked depending on the alignment of the electronic levels of the individual species.},
  file = {/Users/shyue/Zotero/storage/XXNFUCEB/2011 - Margulis et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {50},
  pmid = {22032301}
}

@article{marianettiFirstorderMottTransition2004,
  title = {A First-Order {{Mott}} Transition in {{LixCoO2}}.},
  shorttitle = {Nat {{Mater}}},
  author = {Marianetti, C A and Kotliar, G and Ceder, Gerbrand},
  year = {2004},
  month = sep,
  volume = {3},
  pages = {627--31},
  issn = {1476-1122},
  doi = {10.1038/nmat1178},
  abstract = {Despite many years of experimental searches for a first-order Mott transition in crystalline-doped semiconductors, none have been found. Extensive experimental work has characterized a first-order metal-insulator transition in Li(x)CoO(2), the classic material for rechargeable Li batteries, with a metallic state for x \textbackslash textless 0.75 and insulating for x \textbackslash textgreater 0.95. Using density functional theory calculations on large supercells, we identify the mechanism of this hereto anomalous metal-insulator transition as a Mott transition of impurities. Density functional theory demonstrates that for dilute Li-vacancy concentrations, the vacancy binds a hole and forms impurity states yielding a Mott insulator. The unique feature of Li(x)CoO(2) as compared with traditional doped semiconductors, such as Si:P, is the high mobility of the Li vacancies, which allows them to rearrange into two distinct phases at the temperature of the metal-insulator transition.},
  file = {/Users/shyue/Zotero/storage/4QLRM22S/2004 - Marianetti, Kotliar, Ceder - Nature materials.pdf},
  journal = {Nature materials},
  keywords = {Cobalt,Cobalt: analysis,Cobalt: chemistry,Electric Conductivity,Electrochemistry,Electrochemistry: methods,Macromolecular Substances,Materials Testing,Materials Testing: methods,Molecular Conformation,Nanotechnology,Nanotechnology: methods,Oxides,Oxides: analysis,Oxides: chemistry,Semiconductors},
  number = {9},
  pmid = {15322532}
}

@article{marianettiFirstprinciplesInvestigationCooperative2001,
  title = {First-Principles Investigation of the Cooperative {{Jahn}}-{{Teller}} Effect for Octahedrally Coordinated Transition-Metal Ions},
  author = {Marianetti, C. and Morgan, D. and Ceder, Gerbrand},
  year = {2001},
  month = may,
  volume = {63},
  pages = {224304},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.63.224304},
  file = {/Users/shyue/Zotero/storage/ALF72U9G/2001 - Marianetti, Morgan, Ceder - Physical Review B.pdf},
  journal = {Physical Review B}
}

@article{markevichPossibilityUsingIonic2006,
  title = {On the Possibility of Using Ionic Liquids as Electrolyte Solutions for Rechargeable {{5V Li}} Ion Batteries},
  author = {Markevich, E and Aurbach, Doron and Baranchugov, V},
  year = {2006},
  volume = {8},
  pages = {1331--1334},
  doi = {10.1016/j.elecom.2006.06.002},
  file = {/Users/shyue/Zotero/storage/N364ECZI/2006 - Markevich, Aurbach, Baranchugov - Electrochemistry Communications.pdf},
  journal = {Electrochemistry Communications},
  keywords = {5 mn 1,5 o 4 cathodes,electrodes,ionic liquids,lini 0,lithium batteries,mo 6 s 8}
}

@article{markevichSituFTIRStudy2010,
  title = {In Situ {{FTIR}} Study of the Decomposition of {{N}}-Butyl-{{N}}-Methylpyrrolidinium Bis(Trifluoromethanesulfonyl)Amide Ionic Liquid during Cathodic Polarization of Lithium and Graphite Electrodes},
  author = {Markevich, E. and Sharabi, R. and Borgel, V. and Gottlieb, H. and Salitra, G. and Aurbach, Doron and Semrau, Guenter and a. Schmidt, Michael},
  year = {2010},
  month = mar,
  volume = {55},
  pages = {2687--2696},
  issn = {00134686},
  doi = {10.1016/j.electacta.2009.12.030},
  file = {/Users/shyue/Zotero/storage/WT3MKYX2/2010 - Markevich et al. - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta},
  number = {8}
}

@article{marthaLiMnPOSubAdvanced2009,
  title = {{{LiMnPO}}[Sub 4] as an {{Advanced Cathode Material}} for {{Rechargeable Lithium Batteries}}},
  author = {Martha, S. K. and Markovsky, B. and Grinblat, J. and Gofer, Y. and Haik, O. and Aurbach, Doron and Zinigrad, E. and Drezen, T. and Wang, D. and Deghenghi, G. and Exnar, I.},
  year = {2009},
  volume = {156},
  pages = {A541},
  issn = {00134651},
  doi = {10.1149/1.3125765},
  file = {/Users/shyue/Zotero/storage/QLK4VXVP/2009 - Martha et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {7}
}

@article{marthaShortReviewSurface2009,
  title = {A Short Review on Surface Chemical Aspects of {{Li}} Batteries: {{A}} Key for a Good Performance},
  author = {Martha, SK and Markevich, E and Burgel, V and Salitra, G and Zinigrada, E and Markovskya, B and Sclara, H and Pramovicha, Z and Aurbach, Doron and Heika, O and Exnar, I and Buqa, H and Drezenb, T and Semrau, G and Schmidt, M and Kovacheva, D and Saliyski, N},
  year = {2009},
  volume = {189},
  pages = {288--296},
  doi = {10.1016/j.jpowsour.2008.09.084},
  file = {/Users/shyue/Zotero/storage/2Q26VNR2/2009 - Martha et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources}
}

@article{marthaThermalStabilityOlivine2011,
  title = {On the {{Thermal Stability}} of {{Olivine Cathode Materials}} for {{Lithium}}-{{Ion Batteries}}},
  author = {Martha, Surendra K and Haik, Ortal and Zinigrad, Ella and Exnar, Ivan and Drezen, Thierry and Miners, James H and Aurbach, Doron},
  year = {2011},
  volume = {158},
  pages = {1224--1231},
  doi = {10.1149/1.3622849},
  abstract = {The thermal stability of pristine and electrochemically delithiated LiMPO4 (Carbon coated-LiMnPO4, Carbon coated-LiMn0.8 Fe0.2PO4, and Carbon coated-LiFePO4), LiCoO2 and LiNi0.8Co0.15Al0.05O2 (NCA) composite electrodes with LiPF6 solutions in ethylene carbonate (EC)/dimethyl carbonate (DMC) and EC/propylene carbonate (PC), was investigated by differential scanning calorimetry (DSC) and thermogravimetric analysis, coupled with mass spectrometry. The thermal reactions products were measured by XRD and electron microscopy. The LiFePO4 and LiMnPO4 cathode materials were found to have comparable thermal stability in their pristine and fully delithiated states. The onset temperatures of the thermal reactions are lower in EC/DMC than in EC/PC solutions but the specific heat evolution of all the thermal reactions are higher with EC-PC solutions. No evidence was found that delithiated LiMnPO4 or Li[MnFe]PO4 have lower thermal stability than delithiated LiFePO4. The thermal reactivity of the layered LiCoO2 and LiNi0.8Co0.15Al0.05O2 cathode materials was found to be comparable to that of the LiMPO4 materials. Oxygen release was detected from the layered compounds upon their heating around 200C.},
  file = {/Users/shyue/Zotero/storage/U4ULH6BS/2011 - Martha et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {10}
}

@article{martin3DPrintingHighstrength2017,
  title = {{{3D}} Printing of High-Strength Aluminium Alloys},
  author = {Martin, John H. and Yahata, Brennan D. and Hundley, Jacob M. and Mayer, Justin A. and Schaedler, Tobias A. and Pollock, Tresa M.},
  year = {2017},
  volume = {549},
  pages = {365--369},
  issn = {0028-0836},
  doi = {10.1038/nature23894},
  file = {/Users/shyue/Zotero/storage/UPGIJDZE/2017 - Martin et al. - Nature.pdf},
  journal = {Nature},
  number = {7672},
  pmid = {28933439}
}

@article{martinAddressingChallengesIdentifying2012,
  title = {Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials.},
  author = {Martin, Richard Luis and Smit, Berend and Haranczyk, Maciej},
  year = {2012},
  month = feb,
  volume = {52},
  pages = {308--18},
  issn = {1549-960X},
  doi = {10.1021/ci200386x},
  abstract = {Crystalline porous materials have a variety of uses, such as for catalysis and separations. Identifying suitable materials for a given application can, in principle, be done by screening material databases. Such a screening requires automated high-throughput analysis tools that calculate topological and geometrical parameters describing pores. These descriptors can be used to compare, select, group, and classify materials. Here, we present a descriptor that captures shape and geometry characteristics of pores. Together with proposed similarity measures, it can be used to perform diversity selection on a set of porous materials. Our representations are histogram encodings of the probe-accessible fragment of the Voronoi network representing the void space of a material. We discuss and demonstrate the application of our approach on the International Zeolite Association (IZA) database of zeolite frameworks and the Deem database of hypothetical zeolites, as well as zeolitic imidazolate frameworks constructed from IZA zeolite structures. The diverse structures retrieved by our method are complementary to those expected by emphasizing diversity in existing one-dimensional descriptors, e.g., surface area, and similar to those obtainable by a (subjective) manual selection based on materials' visual representations. Our technique allows for reduction of large sets of structures and thus enables the material researcher to focus efforts on maximally dissimilar structures.},
  file = {/Users/shyue/Zotero/storage/UKYSYNGR/2012 - Martin, Smit, Haranczyk - Journal of chemical information and modeling(2).pdf},
  journal = {Journal of chemical information and modeling},
  number = {2},
  pmid = {22098053}
}

@book{martinElectronicStructureBasic2004,
  title = {Electronic {{Structure}}: {{Basic Theory}} and {{Practical Methods}} ({{Vol}} 1)},
  author = {Martin, Richard M.},
  year = {2004},
  publisher = {{Cambridge University Press}},
  isbn = {0-521-78285-6}
}

@article{maruyamaMDCalculationStudies2006,
  title = {{{MD Calculation Studies}} of {{Residence Site}} and {{Diffusion Path}} of {{Li Ions}} in {{Perovskite}}-{{Type}} ({{LaLi}}){{TiO}} 3},
  author = {Maruyama, Yasuaki and Ogawa, Hiroaki and Kamimura, Makoto and Kobayashi, Michisuke},
  year = {2006},
  month = jun,
  volume = {75},
  pages = {064602},
  issn = {0031-9015},
  doi = {10.1143/JPSJ.75.064602},
  abstract = {A computer simulation is performed by a molecular dynamics method to study the structural and dynamical properties in superionic conductor La4=3xLi3x2=32xTi2O6 ( {$\frac{1}{4}$} vacancy), which is the perovskite-type Li ion conductor. At low Li concentrations, Li ions conduct with a two-dimensional motion, while Li ions diffuse with a three-dimensional motion at high Li ion concentrations. The partial distribution function for Li\textendash Ti and the diffusion paths of Li ions suggest that Li ions stay for a long time at off-site positions which are 2.7A\r{} away from a body-centered Ti ion. The Li ion concentration dependence of is in approximate agreement with experiments.},
  file = {/Users/shyue/Zotero/storage/DKCM5UNH/2006 - Maruyama et al. - Journal of the Physics Society Japan.pdf},
  journal = {Journal of the Physics Society Japan},
  keywords = {064602,10,1143,75,doi,jpsj,li ion conductor,off-site,perovskite,superionic conductor},
  number = {6}
}

@article{marxStructuralElectrochemicalStudy2010,
  title = {Structural and {{Electrochemical Study}} of a {{New Crystalline Hydrated Iron}}({{III}}) {{Phosphate FePO}} 4 {$\cdot$}{{H}} 2 {{O Obtained}} from {{LiFePO}} 4 ({{OH}}) by {{Ion Exchange}}},
  author = {Marx, Nicolas and Croguennec, Laurence and Carlier, Dany and Bourgeois, Lydie and Kubiak, Pierre and Cras, Fr{\'e}d{\'e}ric Le and Delmas, Claude},
  year = {2010},
  volume = {4},
  pages = {100120080908066},
  issn = {0897-4756},
  doi = {10.1021/cm903370z},
  file = {/Users/shyue/Zotero/storage/S37UR9N9/2010 - Marx et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {Iii}
}

@article{marzariStructurePhaseStability1994,
  title = {Structure and Phase Stability of {{Ga}} x {{In}} 1 - x {{P}} Solid Solutions from Computational Alchemy},
  author = {Marzari, Nicola and {de Gironcoli}, Stefano and Baroni, Stefano},
  year = {1994},
  month = jun,
  volume = {72},
  pages = {4001--4004},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.72.4001},
  file = {/Users/shyue/Zotero/storage/YEEZ963B/Marzari et al. - 1994 - Structure and phase stability of Ga x In 1 − x P s.pdf},
  journal = {Physical Review Letters},
  language = {en},
  number = {25}
}

@article{maScandiumsubstitutedNa3Zr2SiO42016,
  title = {Scandium-Substituted {{Na3Zr2}}({{SiO4}})2({{PO4}}) Prepared by a Solution-Assisted Solid-State Reaction Method as Sodium-Ion Conductors},
  author = {Ma, Qianli and Guin, Marie and Naqash, Sahir and Tsai, Chih-Long and Tietz, Frank and Guillon, Olivier},
  year = {2016},
  volume = {2},
  pages = {acs.chemmater.6b02059},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b02059},
  file = {/Users/shyue/Zotero/storage/GT5DR5M8/2016 - Ma et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{masquelierNewCathodeMaterials1998,
  title = {New {{Cathode Materials}} for {{Rechargeable Lithium Batteries}}: {{The}} 3-{{D Framework Structures Li3Fe2}}({{XO4}})3 ({{X}}={{P}}, {{As}})},
  author = {Masquelier, C and Padhi, AK and Nanjundaswamy, KS and Goodenough, JB},
  year = {1998},
  month = oct,
  volume = {135},
  pages = {228--234},
  issn = {0031-5125},
  abstract = {The present study explored the relationship between South African preschool children's intelligence scores achieved on the Goodenough-Harris Drawing Test (GHD), and the accuracy of teachers' ratings of the human-figure drawings and teachers' general perceptions of children's intellectual maturity. The GHD was administered individually to 30 boys and 30 girls between the ages of 4 and 6 years (M = 4.5. SD = 0.7) from a multicultural (Black, Colored, and White) preschool near the Cape, South Africa. The three class teachers of these preschoolers provided the ratings and perceptions of each child's intellectual maturity. Results indicated that the teachers' assessments of children's intellectual maturity were fairly similar to the formal measures of children's intellectual maturity using human figure drawings and their own perceptions. It appears that teacher ratings of drawings could be relied upon as a means of assessment. General perceptions of children's intellectual maturity should not be solely relied upon, but instead these perceptions should be used as an aid for enhancing the teachers' assessment of children's intellectual maturity in addition to the rating of human figure drawings.},
  file = {/Users/shyue/Zotero/storage/XM2XEI8C/1998 - Masquelier et al. - Journal of SOlid State Chemistry.pdf},
  journal = {Journal of SOlid State Chemistry},
  keywords = {Art,Child,Cultural Diversity,Female,Humans,Intelligence Tests,Intelligence Tests: statistics \& numerical data,Male,Mass Screening,Observer Variation,Preschool,Psychometrics,Psychometrics: statistics \& numerical data,Reproducibility of Results,Schools,South Africa},
  number = {2}
}

@incollection{masquelierPolyanionBasedPositiveElectrode2003,
  title = {Polyanion-{{Based Positive Electrode Materials}}},
  booktitle = {Lithium {{Batteries}}: {{Science}} and {{Technology}}},
  author = {Masquelier, C. and Patoux, S{\'e}bastien and Wurm, C. and Morcrette, M.},
  editor = {Nazri, Gholam-Abbas and Pistoia, Gianfranco},
  year = {2003},
  pages = {728},
  publisher = {{Springer}},
  isbn = {1-4020-7628-2}
}

@article{masquelierPolyanionicPhosphatesSilicates2013,
  title = {Polyanionic ({{Phosphates}}, {{Silicates}}, {{Sulfates}}) {{Frameworks}} as {{Electrode Materials}} for {{Rechargeable Li}} (or {{Na}}) {{Batteries}}.},
  author = {Masquelier, Christian and Croguennec, Laurence},
  year = {2013},
  month = jun,
  issn = {1520-6890},
  doi = {10.1021/cr3001862},
  file = {/Users/shyue/Zotero/storage/V843J53X/2013 - Masquelier, Croguennec - Chemical reviews.pdf},
  journal = {Chemical reviews},
  pmid = {23742145}
}

@article{maSurfaceInterfaceIssues2016,
  title = {Surface and {{Interface Issues}} in {{Spinel LiNi}} 0.5 {{Mn}} 1.5 {{O}} 4 : {{Insights}} into a {{Potential Cathode Material}} for {{High Energy Density Lithium Ion Batteries}}},
  author = {Ma, Jun and Hu, Pu and Cui, Guanglei and Chen, Liquan},
  year = {2016},
  month = jun,
  volume = {28},
  pages = {3578--3606},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b00948},
  abstract = {Spinel LiNi 0.5 Mn 1.5 O 4 with high operating voltage ({$\sim$}4.7 V vs Li/Li + ), high theoretical capacity of 148 mAh g -1 , fast lithium ion diffusion kinetics, and potentially low cost is the most potential candidate material for high energy density LIBs used in plug-in hybrid electric vehicles and pure electric vehicles. However, the high operating voltage of LiNi 0.5 Mn 1.5 O 4 challenges the electrochemical stability of other components in the batteries and induces diverse interfacial side reactions, leading to irreversible capacity loss, poor cycling performance, and safety issues, especially at the elevated temperatures. Thus, a basic understanding of the intrinsic surface properties of LiNi 0.5 Mn 1.5 O 4 and the mechanism of interfacial interactions between each component in the electrochemical system is a critical requirement for developing substantial enhancements of LiNi 0.5 Mn 1.5 O 4 -based batteries. In this review, we summarize the surface/interface reactions and challenges in the whole cell system of LiNi 0.5 Mn 1.5 O 4 -based LIBs. Perspectives and strategies for LiNi 0.5 Mn 1.5 O 4 -based high energy density batteries used in PHEV/EVs are also proposed at last.},
  file = {/Users/shyue/Zotero/storage/VEE8HUZR/2016 - Ma et al. - Chemistry of Materials(2).pdf},
  journal = {Chemistry of Materials},
  number = {11}
}

@article{mathewAtomateHighlevelInterface2017,
  title = {Atomate: {{A}} High-Level Interface to Generate, Execute, and Analyze Computational Materials Science Workflows},
  author = {Mathew, Kiran and Montoya, Joseph H and Faghaninia, Alireza and Dwarakanath, Shyam and Aykol, Muratahan and Tang, Hanmei and Chu, Iek-heng and Smidt, Tess and Bocklund, Brandon and Horton, Matthew and Dagdelen, John and Wood, Brandon and Liu, Zi-Kui and Neaton, Jeffrey and Ong, Shyue Ping and Persson, Kristin and Jain, Anubhav},
  year = {2017},
  month = nov,
  volume = {139},
  pages = {140--152},
  issn = {09270256},
  doi = {10.1016/j.commatsci.2017.07.030},
  abstract = {We introduce atomate, an open-source Python framework for computational materials science simulation, analysis, and design with an emphasis on automation and extensibility. Built on top of open source Python packages already in use by the materials community such as pymatgen, FireWorks, and custodian, atomate provides well-tested workflow templates to compute various materials properties such as electronic bandstructure, elastic properties, and piezoelectric, dielectric, and ferroelectric properties. Atomate also enables the computational characterization of materials by providing workflows that calculate X-ray absorption (XAS), Electron energy loss (EELS) and Raman spectra. One of the major features of atomate is that it provides both fully functional workflows as well as reusable components that enable one to compose complex materials science workflows that use a diverse set of computational tools. Additionally, atomate creates output databases that organize the results from individual calculations and contains a builder framework that creates summary reports for each computed material based on multiple simulations.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/EA4CSGK3/2017 - Mathew et al. - Computational Materials Science.pdf},
  journal = {Computational Materials Science}
}

@article{mathewHighthroughputComputationalXray2018,
  title = {High-Throughput Computational {{X}}-Ray Absorption Spectroscopy},
  author = {Mathew, Kiran and Zheng, Chen and Winston, Donald and Chen, Chi and Dozier, Alan and Rehr, John J and Ong, Shyue Ping and Persson, Kristin A},
  year = {2018},
  month = jul,
  volume = {5},
  pages = {180151},
  issn = {2052-4463},
  doi = {10.1038/sdata.2018.151},
  abstract = {X-ray absorption spectroscopy (XAS) is a widely-used materials characterization technique. In this work we present a database of computed XAS spectra, using the Green's formulation of the multiple scattering theory implemented in the FEFF code. With more than 500,000 K-edge X-ray absorption near edge (XANES) spectra for more than 40,000 unique materials, this database constitutes the largest existing collection of computed XAS spectra to date. The data is openly distributed via the Materials Project, enabling researchers across the world to access it for free and use it for comparisons with experiments and further analysis.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/9Z9YANJJ/2018 - Mathew et al. - Scientific Data.pdf},
  journal = {Scientific Data},
  keywords = {corresponding}
}

@article{mathewImplicitSolvationModel2014,
  title = {Implicit Solvation Model for Density-Functional Study of Nanocrystal Surfaces and Reaction Pathways},
  author = {Mathew, Kiran and Sundararaman, Ravishankar and {Letchworth-Weaver}, Kendra and Arias, T. A. and Hennig, Richard G.},
  year = {2014},
  volume = {140},
  issn = {00219606},
  doi = {10.1063/1.4865107},
  abstract = {Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent effects. In this work, we implement an implicit solvation model that has a firm theoretical foundation into the widely used density-functional code Vienna ab initio Software Package. The implicit solvation model follows the framework of joint density functional theory. We describe the framework, our algorithm and implementation, and benchmarks for small molecular systems. We apply the solvation model to study the surface energies of different facets of semiconducting and metallic nanocrystals and the SN2 reaction pathway. We find that solvation reduces the surface energies of the nanocrystals, especially for the semiconducting ones and increases the energy barrier of the SN2 reaction.},
  file = {/Users/shyue/Zotero/storage/JLXS2645/2014 - Mathew et al. - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  number = {8},
  pmid = {24588147}
}

@incollection{matsumotoElectrochemicalWindowsRoomTemperature2005,
  title = {Electrochemical {{Windows}} of {{Room}}-{{Temperature Ionic Liquids}}},
  booktitle = {Electrochemical {{Aspects}} of {{Ionic Liquids}}},
  author = {Matsumoto, Hajime},
  editor = {Ohno, Hiroyuki},
  year = {2005},
  pages = {35--54},
  publisher = {{John Wiley \& Sons}},
  address = {{Hoboken}}
}

@article{matsumotoHighlyConductiveRoom2000,
  title = {Highly {{Conductive Room Temperature Molten Salts Based}} on {{Small Trimethylalkylammonium Cations}} and {{Bis}}(Trifluoromethylsulfonyl)Imide},
  author = {Matsumoto, H and Yanagida, M and Tanimoto, K and Nomura, M and Kitagawa, Y and Miyazaki, Y},
  year = {2000},
  pages = {922--923},
  file = {/Users/shyue/Zotero/storage/B6R7536B/2000 - Matsumoto et al. - Chemistry Letters.pdf},
  journal = {Chemistry Letters}
}

@article{matsumotoLowMeltingElectrochemically2008,
  title = {Low {{Melting}} and {{Electrochemically Stable Ionic Liquids Based}} on {{Asymmetric Fluorosulfonyl}}(Trifluoroomethylsulfonyl)Amide},
  author = {Matsumoto, H and Terasawa, N and Umecky, T and Tsuzuki, S and Sakaebe, H and Asaka, K and Tatsumi, K},
  year = {2008},
  volume = {37},
  pages = {1020--1021},
  doi = {10.1246/cl.2008.1020},
  file = {/Users/shyue/Zotero/storage/L5XBPU2X/2008 - Matsumoto et al. - Chemistry Letters.pdf},
  journal = {Chemistry Letters},
  number = {10}
}

@article{matsumotoRoomTemperatureMolten2000,
  title = {Room {{Temperature Molten Salts Based}} on {{Trialkylsulfonium Cations}} and {{Bis}}(Trifluoromethylsulfonyl)Imide},
  author = {Matsumoto, H and Matsuda, T and Miyazaki, Y},
  year = {2000},
  pages = {1430--1431},
  file = {/Users/shyue/Zotero/storage/3C496BS5/2000 - Matsumoto, Matsuda, Miyazaki - Chemistry Letters.pdf},
  journal = {Chemistry Letters}
}

@article{matsuoLithiumSuperionicConduction2007,
  title = {Lithium Superionic Conduction in Lithium Borohydride Accompanied by Structural Transition},
  author = {Matsuo, Motoaki and Nakamori, Yuko and Orimo, Shin-ichi and Maekawa, Hideki and Takamura, Hitoshi},
  year = {2007},
  volume = {91},
  pages = {224103},
  issn = {00036951},
  doi = {10.1063/1.2817934},
  file = {/Users/shyue/Zotero/storage/K7KE6PFJ/2007 - Matsuo et al. - Applied Physics Letters.pdf},
  journal = {Applied Physics Letters},
  number = {22}
}

@article{matsuoStabilizationLithiumSuperionic2009,
  title = {Stabilization of Lithium Superionic Conduction Phase and Enhancement of Conductivity of {{LiBH}}[Sub 4] by {{LiCl}} Addition},
  author = {Matsuo, Motoaki and Takamura, Hitoshi and Maekawa, Hideki and Li, Hai-Wen and Orimo, Shin-ichi},
  year = {2009},
  volume = {94},
  pages = {084103},
  issn = {00036951},
  doi = {10.1063/1.3088857},
  file = {/Users/shyue/Zotero/storage/PDTPQC5S/2009 - Matsuo et al. - Applied Physics Letters.pdf},
  journal = {Applied Physics Letters},
  number = {8}
}

@article{matsuoSynthesisLithiumFastIon2010,
  title = {Synthesis and {{Lithium Fast}}-{{Ion Conductivity}} of a {{New Complex Hydride Li}} 3 ({{NH}} 2 ) 2 {{I}} with {{Double}}-{{Layered Structure}}},
  author = {Matsuo, Motoaki and Sato, Toyoto and Miura, Yohei and Oguchi, Hiroyuki and Zhou, Yu and Maekawa, Hideki and Takamura, Hitoshi and Orimo, Shin-ichi},
  year = {2010},
  month = may,
  volume = {22},
  pages = {2702--2704},
  issn = {0897-4756},
  doi = {10.1021/cm1006857},
  file = {/Users/shyue/Zotero/storage/SMVN6YF7/2010 - Matsuo et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {9}
}

@article{mattssonAM05DensityFunctional2008,
  title = {The {{AM05}} Density Functional Applied to Solids.},
  shorttitle = {J {{Chem Phys}}},
  author = {Mattsson, Ann E and Armiento, Rickard and Paier, Joachim and Kresse, Georg and Wills, John M and Mattsson, Thomas R},
  year = {2008},
  volume = {128},
  pages = {084714},
  issn = {0021-9606},
  doi = {10.1063/1.2835596},
  abstract = {We show that the AM05 functional [Armiento and Mattsson, Phys. Rev. B 72, 085108 (2005)] has the same excellent performance for solids as the hybrid density functionals tested in Paier et al. [J. Chem. Phys. 124, 154709 (2006); 125, 249901 (2006)]. This confirms the original finding that AM05 performs exceptionally well for solids and surfaces. Hartree-Fock hybrid calculations are typically an order of magnitude slower than local or semilocal density functionals such as AM05, which is of a regular semilocal generalized gradient approximation form. The performance of AM05 is on average found to be superior to selecting the best of local density approximation and PBE for each solid. By comparing data from several different electronic-structure codes, we have determined that the numerical errors in this study are equal to or smaller than the corresponding experimental uncertainties.},
  file = {/Users/shyue/Zotero/storage/ZKJF6PVF/2008 - Mattsson et al. - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  number = {8},
  pmid = {18315079}
}

@article{mattssonDesigningMeaningfulDensity2005,
  title = {Designing Meaningful Density Functional Theory Calculations in Materials Science\textemdash a Primer},
  author = {Mattsson, Ann E and a Schultz, Peter and Desjarlais, Michael P and Mattsson, Thomas R and Leung, Kevin},
  year = {2005},
  month = jan,
  volume = {13},
  pages = {R1--R31},
  issn = {0965-0393},
  doi = {10.1088/0965-0393/13/1/R01},
  abstract = {Density functional theory (DFT) methods for calculating the quantum mechanical ground states of condensed matter systems are now a common and significant component of materials research. The growing importance of DFT reflects the development of sufficiently accurate functionals, efficient algorithms and continuing improvements in computing capabilities. As the materials problems to which DFT is applied have become large and complex, so have the sets of calculations necessary for investigating a given problem. Highly versatile, powerful codes exist to serve the practitioner, but designing useful simulations is a complicated task, involving intricate manipulation of many variables, with many pitfalls for the unwary and the inexperienced. We discuss several of the most important issues that go into designing a meaningful DFT calculation. We emphasize the necessity of investigating these issues and reporting the critical details.},
  file = {/Users/shyue/Zotero/storage/PWQK9Y8E/2005 - Mattsson et al. - Modelling and Simulation in Materials Science and Engineering.pdf},
  journal = {Modelling and Simulation in Materials Science and Engineering},
  number = {1}
}

@article{maurerAdvancesDensityFunctionalCalculations2019,
  title = {Advances in {{Density}}-{{Functional Calculations}} for {{Materials Modeling}}},
  author = {Maurer, Reinhard J. and Freysoldt, Christoph and Reilly, Anthony M. and Brandenburg, Jan Gerit and Hofmann, Oliver T. and Bj{\"o}rkman, Torbj{\"o}rn and Leb{\`e}gue, S{\'e}bastien and Tkatchenko, Alexandre},
  year = {2019},
  month = jul,
  volume = {49},
  pages = {1--30},
  issn = {1531-7331, 1545-4118},
  doi = {10.1146/annurev-matsci-070218-010143},
  abstract = {During the past two decades, density-functional (DF) theory has evolved from niche applications for simple solid-state materials to become a workhorse method for studying a wide range of phenomena in a variety of system classes throughout physics, chemistry, biology, and materials science. Here, we review the recent advances in DF calculations for materials modeling, giving a classification of modern DF-based methods when viewed from the materials modeling perspective. While progress has been very substantial, many challenges remain on the way to achieving consensus on a set of universally applicable DF-based methods for materials modeling. Hence, we focus on recent successes and remaining challenges in DF calculations for modeling hard solids, molecular and biological matter, low-dimensional materials, and hybrid organic-inorganic materials.},
  file = {/Users/shyue/Zotero/storage/UZ8INBA4/Maurer et al. - 2019 - Advances in Density-Functional Calculations for Ma.pdf},
  journal = {Annual Review of Materials Research},
  language = {en},
  number = {1}
}

@article{maxischElasticPropertiesOlivine2006,
  title = {Elastic Properties of Olivine {{LixFePO4}} from First Principles},
  author = {Maxisch, Thomas and Ceder, Gerbrand},
  year = {2006},
  month = may,
  volume = {73},
  pages = {1--4},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.73.174112},
  file = {/Users/shyue/Zotero/storage/HRJVBG4U/2006 - Maxisch, Ceder - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {17}
}

@article{maxischInitioStudyMigration2006,
  title = {Ab Initio Study of the Migration of Small Polarons in Olivine {{Li}}\_{{xFePO}}\_4 and Their Association with Lithium Ions and Vacancies},
  author = {Maxisch, Thomas and Zhou, Fei and Ceder, Gerbrand},
  year = {2006},
  volume = {73},
  pages = {104301},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.73.104301},
  file = {/Users/shyue/Zotero/storage/AXFPL4VW/2006 - Maxisch, Zhou, Ceder - Physical Review B.pdf},
  journal = {Physical Review B}
}

@article{mayeCalculationFreeEnergy1996,
  title = {Calculation of the Free Energy of Solvation of the {{Li}}+ and {{Na}}+ Ions in Water and Chloroform},
  author = {Maye, P and Mezeib, Mihaly},
  year = {1996},
  month = mar,
  volume = {362},
  pages = {317--324},
  issn = {01661280},
  doi = {10.1016/0166-1280(95)04427-2},
  abstract = {The free energies of solvation of the lithium and sodium cations in water and in chloroform were calculated using Monte Carlo computer simulations. The free energies were obtained using thermodynamic integration either on a nearly linear path or on a polynomial path and the integral was evaluated with a Gaussian quadrature. The precision of the results was confirmed through comparison with additional calculations that obtained the solvation free energy differences by mutating a lithium to a sodium cation. Three sources for the discrepancy between the calculated and experimental solvation free energies were considered: the multibody terms were estimated using a polarization model; the long-range contributions were estimated with the Born correction and with a calculation using larger system size; and the extent of charge transfer was examined by ab initio calculations based on complete solvation shells extracted from the simulation.},
  file = {/Users/shyue/Zotero/storage/N5GKBQ6C/1996 - Maye, Mezeib - Journal of Molecular Structure THEOCHEM.pdf},
  journal = {Journal of Molecular Structure: THEOCHEM},
  number = {3}
}

@article{mayrhoferHighentropyCeramicThin2018,
  title = {High-Entropy Ceramic Thin Films; {{A}} Case Study on Transition Metal Diborides},
  author = {Mayrhofer, P. H. and Kirnbauer, A. and Ertelthaler, Ph and Koller, C. M.},
  year = {2018},
  volume = {149},
  pages = {93--97},
  issn = {13596462},
  doi = {10.1016/j.scriptamat.2018.02.008},
  abstract = {High-entropy materials often outperform their lower-entropy relatives in various aspects, such as thermal stability and fracture toughness. While there are extensive research activities in the field of high-entropy alloys, comparably little is performed for high-entropy ceramics, and especially for high-entropy diborides. Here we show, that not only the hardness of ZrB2layers can be improved from 43.2 {$\pm$} 1.0 GPa to 45.8 {$\pm$} 1.0 GPa to 47.2 {$\pm$} 1.8 GPa through the formation of solid solution ternary diborides (Zr0.61Ti0.39B2) and high-entropy diborides (Zr0.23Ti0.20Hf0.19V0.14Ta0.24B2), respectively, but especially their thermal stability against structural rearrangements and decomposition towards the constituting binary diborides.},
  file = {/Users/shyue/Zotero/storage/IDJIH656/2018 - Mayrhofer et al. - Scripta Materialia.pdf},
  journal = {Scripta Materialia},
  keywords = {Diborides,High entropy ceramics,Mixing entropy,PVD,Thermal stability}
}

@article{mccallaFormationLayeredLayered2013,
  title = {Formation of {{Layered}}\textendash{{Layered Composites}} in the {{Li}}\textendash{{Co}}\textendash{{Mn Oxide Pseudoternary System}} during {{Slow Cooling}}},
  author = {McCalla, E. and Lowartz, C M and Brown, C R and Dahn, J R},
  year = {2013},
  month = mar,
  pages = {130307143843007},
  issn = {0897-4756},
  doi = {10.1021/cm304002b},
  abstract = {Solution-based combinatorial samples of lithium cobalt manganese oxide were synthesized and studied by X-ray diffraction in order to map out the pseudoternary phase diagram over the entire metal composition ranges. This report focuses on the single-phase layered region found to be made up of a single composition line joining LiCoO2 to Li2MnO3. The solid solution was found to phase separate during slow cooling (1 \textdegree C/min). The end points of this coexistence are not LiCoO2 and Li2MnO3: instead the Co-rich phase contains some Mn and the Mn-rich phase contains some Co. This phase separation occurs at compositions where previous studies showed nanodomain phase separation when an intermediate cooling rate was used. The nanoscale composites are therefore an intermediate structure that forms when there is insufficient time during cooling for large scale crystallites of the new phases to form. A simple Monte Carlo simulation was used to illustrate this phase separation and study the impact of cooling rate.},
  file = {/Users/shyue/Zotero/storage/CTRBPKCM/2013 - McCalla et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {combinatorial synthesis,lithium manganese cobalt oxide,lithium-ion batteries,positive electrode materials for,pseudoternary phase diagram,x-ray diffraction}
}

@article{mccallaStructuralStudyLi2013,
  title = {Structural {{Study}} of the {{Li}}\textendash{{Mn}}\textendash{{Ni Oxide Pseudoternary System}} of {{Interest}} for {{Positive Electrodes}} of {{Li}}-{{Ion Batteries}}},
  author = {McCalla, E. and Rowe, a. W. and Shunmugasundaram, R. and Dahn, J. R.},
  year = {2013},
  month = mar,
  volume = {25},
  pages = {989--999},
  issn = {0897-4756},
  doi = {10.1021/cm4001619},
  file = {/Users/shyue/Zotero/storage/R23SMBXR/2013 - McCalla et al. - Chemistry of Materials(2).pdf},
  journal = {Chemistry of Materials},
  keywords = {combinatorial synthesis,composite electrodes,lithium manganese nickel oxide,lithium-ion batteries,positive electrode materials for,pseudoternary phase diagram,x-ray diffraction},
  number = {6}
}

@article{mccallaVisualizationOOPeroxolike2015,
  title = {Visualization of {{O}}-{{O}} Peroxo-like Dimers in High-Capacity Layered Oxides for {{Li}}-Ion Batteries},
  author = {McCalla, E. and Abakumov, A. M. and Saubanere, M. and Foix, D. and Berg, E. J. and Rousse, G. and Doublet, M.-L. and Gonbeau, D. and Novak, P. and Van Tendeloo, G. and Dominko, R. and Tarascon, J.-M.},
  year = {2015},
  month = dec,
  volume = {350},
  pages = {1516--1521},
  issn = {0036-8075},
  doi = {10.1126/science.aac8260},
  file = {/Users/shyue/Zotero/storage/QIDQMGNT/2015 - McCalla et al. - Science.pdf},
  journal = {Science},
  number = {6267}
}

@article{mccloskeyChemicalElectrochemicalDifferences2014,
  title = {Chemical and {{Electrochemical Differences}} in {{Non}}-Aqueous {{Li}}-{{O}} 2 and {{Na}}-{{O}} 2 {{Batteries}}},
  author = {McCloskey, Bryan D. and Garcia, Jeannette M and Luntz, Alan C.},
  year = {2014},
  month = mar,
  pages = {140317121239005},
  issn = {1948-7185},
  doi = {10.1021/jz500494s},
  file = {/Users/shyue/Zotero/storage/F2SEMLUZ/2014 - McCloskey, Garcia, Luntz - The Journal of Physical Chemistry Letters.pdf},
  journal = {The Journal of Physical Chemistry Letters}
}

@article{mccloskeyEfficacyElectrocatalysisNonaqueous2011,
  title = {On the Efficacy of Electrocatalysis in Nonaqueous Li-o(2) Batteries.},
  author = {McCloskey, Bryan D and Scheffler, Rouven and Speidel, Angela and Bethune, Donald S and Shelby, Robert M and Luntz, a C},
  year = {2011},
  month = nov,
  volume = {133},
  pages = {18038--41},
  issn = {1520-5126},
  doi = {10.1021/ja207229n},
  abstract = {Heterogeneous electrocatalysis has become a focal point in rechargeable Li-air battery research to reduce overpotentials in both the oxygen reduction (discharge) and especially oxygen evolution (charge) reactions. In this study, we show that past reports of traditional cathode electrocatalysis in nonaqueous Li-O(2) batteries were indeed true, but that gas evolution related to electrolyte solvent decomposition was the dominant process being catalyzed. In dimethoxyethane, where Li(2)O(2) formation is the dominant product of the electrochemistry, no catalytic activity (compared to pure carbon) is observed using the same (Au, Pt, MnO(2)) nanoparticles. Nevertheless, the onset potential of oxygen evolution is only slightly higher than the open circuit potential of the cell, indicating conventional oxygen evolution electrocatalysis may be unnecessary.},
  file = {/Users/shyue/Zotero/storage/D79VYBDZ/2011 - McCloskey et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {45},
  pmid = {21995529}
}

@article{mccloskeyMechanismNonAqueousLiO2012,
  title = {On the {{Mechanism}} of {{Non}}-{{Aqueous Li}}-{{O}} 2 {{Electrochemistry}} on {{C}} and {{Its Kinetic Overpotentials}}: {{Some Implications}} for {{Li}}- {{Air Batteries}}},
  author = {McCloskey, Bryan D. and Scheffler, Rouven and Speidel, Angela and Girishkumar, Girish and Luntz, Alan C},
  year = {2012},
  month = oct,
  pages = {121025080712007},
  issn = {1932-7447},
  doi = {10.1021/jp306680f},
  abstract = {Quantitative differential electrochemical mass spectrometry and cyclic voltammetry have been combined to probe possible mechanisms and the kinetic overpotentials, responsible for discharge and charge in a Li-O2 battery, using C as the cathode and an electrolyte based on dimethoxyethane as the solvent. Previous spectroscopy experiments (X-ray diffraction, {$\mu$}Raman, IR, XPS) have shown that Li2O2 is the principle product formed during Li-O2 discharge using this electrolyte/cathode combination. At all discharge potentials and charge potentials \textbackslash textless4.0 V, the observed electrochemistry is {$\sim$}2e-/O2 consumed or produced, also implying that Li2O2 is the dominant thermodynamically stable species formed and consumed in the electrochemistry. No evidence exists at any potential for formation of stable LiO2 (1e-/O2) or Li2O (4e-/O2) during discharge. At charging potentials \textbackslash textgreater4.0 V, the electrochemistry requires significantly more than 2e-/O2, and we take this as evidence for electrolyte decomposition. We find that sequential concerted (Li+ + e-) ion transfers to/from adsorbed O2* and LiO2* to produce/consume Li2O2 is the mechanism that is most compatible with these experiments. The kinetic overpotentials are extremely low relative to aqueous O2 reduction and evolution, and this implies that in principle a discharge-charge Li-O2 cycle is possible with high voltaic efficiency ({$\sim$}85\%) if electrolyte and cathode stability issues are resolved.},
  file = {/Users/shyue/Zotero/storage/JXABA32Y/2012 - McCloskey et al. - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C}
}

@article{mccloskeySolventsCriticalRole2011,
  title = {Solvents' {{Critical Role}} in {{Nonaqueous Lithium}}-{{Oxygen Battery Electrochemistry}}},
  author = {Mccloskey, B D and Bethune, D S and Shelby, R M and Girishkumar, G and Luntz, A C},
  year = {2011},
  volume = {2},
  pages = {1161--1166},
  file = {/Users/shyue/Zotero/storage/MYGD56VZ/2011 - Mccloskey et al. - Journal of Physical Chemistry Letters(2).pdf;/Users/shyue/Zotero/storage/NYAPXWUN/2011 - Mccloskey et al. - Journal of Physical Chemistry Letters.pdf},
  journal = {Journal of Physical Chemistry Letters},
  number = {10}
}

@article{mcdowellSharingDataMaterials2013,
  title = {Sharing Data in Materials Science},
  author = {Mcdowell, David L and Tinkle, Sally},
  year = {2013},
  pages = {8--9},
  file = {/Users/shyue/Zotero/storage/X99X3F7S/2013 - Mcdowell, Tinkle - Unknown.pdf}
}

@article{mcewenElectrochemicalPropertiesImidazolium1999,
  title = {Electrochemical Properties of Imidazolium Salt Electrolytes for Electrochemical Capacitor Applications},
  author = {McEwen, A B and Ngo, H L and LeCompte, K and Goldman, J L},
  year = {1999},
  month = may,
  volume = {146},
  pages = {1687--1695},
  issn = {0013-4651},
  abstract = {The specific ionic conductivity, dynamic viscosity, and electrochemical stability of several imidazolium salts are reported as neat ionic liquids and their solutions in several organic solvents. The temperature dependence of conductivity and viscosity are analyzed for 1-ethyl-3-methylimidazolium (EMI+) and 1,2-dimethyl-3-n-propylimidazolium (DMPI+) salts, and the influence of the anions bis(trifluoromethylsulfonyl)imide (Im(-)), bis(perfluoroethylsulfonyl)imide (Beti(-)), hexafluoroarsenate (AsF6-), hexafluorophosphate (PF6-), and tetrafluoroborate (BF4-) on these properties are discussed. These imidazolium salts make possible electrolytes with high concentration (\textbackslash textgreater3 M), high room temperature conductivity (up to 60 mS/cm), and a wide window of stability (\textbackslash textgreater4 V at 20 mu A/cm(2)). Differential scanning calorimetric results confirm a large glass phase for the ionic liquids, with substantial (\textbackslash textgreater80 degrees C) supercooling. Thermal gravimetric results indicate the imidazolium salts with Im- and Beti- anions to be thermally more stable than the lithium salt analogs. The Vogel-Tammann-Fulcher interpretation accurately describes the conductivity temperature dependence. (C) 1999 The Electrochemical Society. S0013-4651(98)07-112-2. All rights reserved.},
  file = {/Users/shyue/Zotero/storage/PIUKMCA6/1999 - McEwen et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society}
}

@article{mcewenNonaqueousElectrolytesElectrochemical1997,
  title = {Nonaqueous Electrolytes for Electrochemical Capacitors: {{Imidazolium}} Cations and Inorganic Fluorides with Organic Carbonates},
  author = {McEwen, A B and McDevitt, S F and Koch, V R},
  year = {1997},
  month = apr,
  volume = {144},
  pages = {L84--L86},
  issn = {0013-4651},
  abstract = {Electrolytes based on 1-ethyl-3-methylimidazolium cation (EMI+) and either the hexafluorophosphate (EMIPF6) or tetrafluorborate (EMIBF4) anion in organic alkyl carbonate solvents have been evaluated for use in electrochemical capacitors. The conductivity, capacitance, limiting oxidation and reduction potentials, and thermal stability were assessed. High conductivity and capacitance values were found regardless of whether cyclic (high viscosity/high dielectric constant) or acyclic (low viscosity/low dielectric constant) alkyl carbonates were used. The best correlation with conductivity for the EMIPF6 salt was found to be the molecular weight (kappa proportional to 1/Mw) and to a lesser degree the viscosity (kappa proportional to 1/eta) Of the solvent. The high specific capacitance (130 Fig) and excellent stability (\textbackslash textgreater3.5 V, \textbackslash textgreater130 degrees C) make these electrolytes well suited for use in electrochemical double-layer capacitors.},
  file = {/Users/shyue/Zotero/storage/CI2YALD3/1997 - McEwen, McDevitt, Koch - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society}
}

@article{mcgeheeMaterialsScienceFasttrack2013,
  title = {Materials Science: {{Fast}}-Track Solar Cells},
  author = {McGehee, Michael D},
  year = {2013},
  month = sep,
  volume = {501},
  pages = {323--325},
  issn = {0028-0836},
  doi = {10.1038/nature12557},
  abstract = {A review. The ultimate goal of the solar cell industry is to make inexpensive devices that are highly efficient at converting sunlight into electricity. The advent of perovskite semiconductors could be the key to reaching this goal. [on SciFinder(R)]},
  journal = {Nature},
  number = {7467},
  pmid = {24025766}
}

@article{mcgrawLiIonDiffusion1999,
  title = {Li Ion Diffusion Measurements in {{V2O5}} and {{Li}}({{Co1}}-{{xAlx}}){{O2}} Thin-Film Battery Cathodes},
  author = {McGraw, J and Bahn, C.S. and Parilla, P.A. and Perkins, J.D. and Readey, D.W. and Ginley, D.S.},
  year = {1999},
  month = sep,
  volume = {45},
  pages = {187--196},
  issn = {00134686},
  doi = {10.1016/S0013-4686(99)00203-0},
  abstract = {Thin \textregistered lms of V2O5 and LiCoO2 were deposited by pulsed laser deposition (PLD) and the chemical diusion coecients, D\"A were measured by potentiostatic intermittent titration technique (PITT). The PLD-grown V2O5 and LiCoO2 \textregistered lms are electrochemically similar to bulk powders and thin \textregistered lms produced by other techniques. In crystalline V2O5, the maximum and minimum D\"A were found to be 1.7 10 \"y12 cm2 s \"y1 and 5.8 10 \"y15 cm2 s \"y1 respectively, with a general trend for D\"A to rise in single-phase regions. In amorphous V2O5 \textregistered lms, D\"A was initially 5 10 \"y13 cm2 s \"y1 and decreased steadily to 1.2 10 \"y13 cm2 s \"y1 at Li0.4V2O5. The decrease in D\"A then became more gradual with a \textregistered nal value of 5.52 10 \"y14 cm2 s \"y1 at Li1.5V2O5. The chemical diusion coecient of Li in LiCoO2 \textregistered lms ranged from 1 10 \"y12{$\pm$}4 10 \"y11 cm2 s \"y1 with a pronounced minimum at Li0.7CoO2. Thin \textregistered lms of LiCo0.5Al0.5O2 also deposited by PLD exhibited limited cycling capabilities and an upper bound of D\"A =9 10 \"y13 cm2 s \"y1.},
  file = {/Users/shyue/Zotero/storage/2LZ2VZVA/1999 - McGraw et al. - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta},
  keywords = {amorphous,chronoamperometry,crystalline,li di,licoo 2,lm,pulsed laser deposition,thin,usion,v 2 o 5},
  number = {1-2}
}

@article{mcgroganCompliantBrittleMechanical2017,
  title = {Compliant {{Yet Brittle Mechanical Behavior}} of {{Li}} 2 {{S}}-{{P}} 2 {{S}} 5 {{Lithium}}-{{Ion}}-{{Conducting Solid Electrolyte}}},
  author = {McGrogan, Frank P. and Swamy, Tushar and Bishop, Sean R. and Eggleton, Erica and Porz, Lukas and Chen, Xinwei and Chiang, Yet-Ming and Van Vliet, Krystyn J.},
  year = {2017},
  month = jan,
  pages = {1602011},
  issn = {16146832},
  doi = {10.1002/aenm.201602011},
  file = {/Users/shyue/Zotero/storage/LUD4TNMJ/2017 - McGrogan et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@article{mcguinnessOxidativeAdditionImidazolium2001,
  title = {Oxidative Addition of the Imidazolium Cation to Zerovalent {{Ni}}, {{Pd}}, and {{Pt}}: {{A}} Combined Density Functional and Experimental Study},
  author = {McGuinness, DS and Cavell, KJ and Yates, BF and Skelton, BW and White, AH},
  year = {2001},
  volume = {123},
  pages = {8317--8328},
  file = {/Users/shyue/Zotero/storage/AE9XWKTK/2001 - McGuinness et al. - Journal of American Chemical Society.pdf},
  journal = {Journal of American Chemical Society},
  number = {20}
}

@article{mcmeekinMixedcationLeadMixedhalide2016,
  title = {A Mixed-Cation Lead Mixed-Halide Perovskite: {{The}} Ideal Absorber for Tandem Solar Cells},
  author = {McMeekin, David and Snaith, Henry J.},
  year = {2016},
  volume = {351},
  pages = {accepted},
  file = {/Users/shyue/Zotero/storage/YZ4SJQIC/2016 - McMeekin, Snaith - Science.pdf},
  journal = {Science},
  number = {6269}
}

@incollection{mcmurryChemistryBenzeneElectrophilic2007,
  title = {Chemistry of {{Benzene}} : {{Electrophilic Aromatic Substitution}}},
  booktitle = {Organic {{Chemistry}}},
  author = {McMurry, John E.},
  year = {2007},
  edition = {Seventh},
  pages = {547--598},
  publisher = {{Brooks Cole}},
  isbn = {0-495-11258-5}
}

@article{mebaneGeneralisedSpacechargeTheory2015,
  title = {A Generalised Space-Charge Theory for Extended Defects in Oxygen-Ion Conducting Electrolytes: From Dilute to Concentrated Solid Solutions},
  author = {Mebane, David S and De Souza, Roger},
  year = {2015},
  volume = {4},
  pages = {1166--1169},
  doi = {10.1039/C5EE02060C},
  abstract = {The radial free-standing TiO2 nanowires were rooted into TiO2 nanoparticles film coated Ti wire via a facile hydrothermal method. This TiO2 nanowires-modified nanoparticles bilayer film acted as a multifunctional role for enhancing solar cells efficiency: light trapping, modification of thin film surface cracks, electricity-generation properties and providing fast electron transfer pathway. The study results revealed that the three-dimensional (3D) dye-sensitized solar cells fabricated with TiO2 bilayer film increased by 32.7\% in the max output power as compared to the TiO2 NPs film under AM1.5G condition. This increase is mainly attributed to the better light scattering of the TiO2 bilayer film. [on SciFinder(R)]},
  file = {/Users/shyue/Zotero/storage/C3RKSRKW/2015 - Mebane, De Souza - Energy Environ. Sci.pdf},
  journal = {Energy Environ. Sci.},
  keywords = {Nanoparticle,Nanowire,Solar cell,TiO2},
  number = {8}
}

@article{medvedevDensityFunctionalTheory2017,
  title = {Density Functional Theory Is Straying from the Path toward the Exact Functional},
  author = {Medvedev, Michael G. and Bushmarinov, Ivan S. and Sun, Jianwei and Perdew, John P. and Lyssenko, Konstantin A.},
  year = {2017},
  month = jan,
  volume = {355},
  pages = {49--52},
  issn = {0036-8075},
  doi = {10.1126/science.aah5975},
  file = {/Users/shyue/Zotero/storage/T8KNHTVD/2017 - Medvedev et al. - Science.pdf},
  journal = {Science},
  number = {6320}
}

@article{meethongAliovalentSubstitutionsOlivine2009,
  title = {Aliovalent {{Substitutions}} in {{Olivine Lithium Iron Phosphate}} and {{Impact}} on {{Structure}} and {{Properties}}},
  author = {Meethong, Nonglak and Kao, Yu-Hua and Speakman, Scott A. and Chiang, Yet-Ming},
  year = {2009},
  volume = {19},
  pages = {1060--1070},
  file = {/Users/shyue/Zotero/storage/I92UFNI3/2009 - Chiang, Meethong, Kao - Advanced Functional Materials.pdf},
  journal = {Advanced Functional Materials}
}

@article{meethongStrainAccommodationPhase2007,
  title = {Strain {{Accommodation}} during {{Phase Transformations}} in {{Olivine}}-{{Based Cathodes}} as a {{Materials Selection Criterion}} for {{High}}-{{Power Rechargeable Batteries}}},
  author = {Meethong, Nongluk and Huang, Hsiao Ying Shadow H.-Y. S. and a. Speakman, Scott a. S. and Carter, W. C. Craig and Chiang, Yet Ming Y.-M.},
  year = {2007},
  volume = {17},
  pages = {1115--1123},
  issn = {1616301X},
  doi = {10.1002/adfm.200600938},
  abstract = {High energy lithium-ion batteries have improved performance in a wide variety of mobile electronic devices. A new goal in portable power is the achievement of safe and durable high-power batteries for applications such as power tools and electric vehicles. Towards this end, olivine-based positive electrodes are amongst the most important and technologically enabling materials. While certain lithium metal phosphate olivines have been shown to be promising, not all olivines demonstrate beneficial properties. The mechanisms allowing high power in these compounds have been extensively debated. Here we show that certain high rate capability olivines are distinguished by having extended lithium nonstoichiometry (up to ca. 20 \%), with which is correlated a reduced lattice misfit as the material undergoes an electrochemically driven, reversible, first-order phase transformation. The rate capability in several other intercalation oxides can also be correlated with lattice strain, and suggests that nanomechanics plays an important and previously unrecognized role in determining battery performance.},
  file = {/Users/shyue/Zotero/storage/YKM32M48/2007 - Meethong et al. - Advanced Functional Materials(2).pdf;/Users/shyue/Zotero/storage/YST4PUMV/2007 - Meethong et al. - Advanced Functional Materials.pdf},
  journal = {Advanced Functional Materials},
  number = {7}
}

@article{meinertPhaseStabilityChromium2013,
  title = {Phase Stability of Chromium Based Compensated Ferrimagnets with Inverse {{Heusler}} Structure},
  author = {Meinert, Markus and Geisler, Manuel P.},
  year = {2013},
  month = apr,
  pages = {3--5},
  issn = {03048853},
  doi = {10.1016/j.jmmm.2013.04.025},
  abstract = {Chromium based inverse Heusler compounds of the type Cr2YZ (Y=Co, Fe; Z=Al, Ga, In, Si, Ge, Sn) have been proposed as fully compensated half-metallic ferrimagnets. Such materials are of large interest for spintronics because they combine small magnetic moment with high spin polarization over a wide temperature range. We assess their thermodynamic stability by their formation enthalpies obtained from density functional theory calculations. All compounds under investigation are unstable. Cr2FeSi and Cr2CoAl are stable with respect to the elemental constituents, but decompose into binary phases. Cr2FeGe, Cr2CoGa, Cr2FeSn and Cr2CoIn are found to be unstable with respect to their elemental constituents. We identify possible binary decompositions.},
  file = {/Users/shyue/Zotero/storage/GJC3TPCA/2013 - Meinert, Geisler - Journal of Magnetism and Magnetic Materials.pdf},
  journal = {Journal of Magnetism and Magnetic Materials},
  keywords = {Antiferromagnet,Compound synthesis,Computational materials science,Half metal,Heusler compound,Spin electronics}
}

@article{mendiboureElectrochemicalIntercalationDeintercalation1985,
  title = {Electrochemical Intercalation and Deintercalation of {{NaxMnO2}} Bronzes.},
  author = {Mendiboure, A and Delmas, C and Hagenmuller, P},
  year = {1985},
  volume = {57},
  pages = {323--331},
  issn = {0022-4596},
  doi = {10.1016/0022-4596(85)90194-X},
  abstract = {Various NaxMnO2 bronzes were electrochem. deintercalated. Na0.40MnO2 has a channel structure which is maintained for a large intercalation range (0.30 {$\leq$} x {$\leq$} 0.58). To explain the upper intercalation limit, an ordered Na distribution between 2 types of Na+ sites is proposed. Na0.70MnO2 and {$\alpha$}-NaMnO2 have lamellar structures of P2 and O'3 types. During intercalation, the original P2 type is maintained for 0.45 {$\leq$} x {$\leq$} 0.85, while 2 reversible structural transitions are obsd. for {$\alpha$}-NaMnO2. A similar behavior occurs during the deintercalation of the high-temp. {$\beta$}-NaMnO2 variety. In each case of the structural transition, the double octahedral layers remain unchanged. Electronic localization (increased by Mn3+ Jahn-Teller effect) tends to trap the Na+ and therefore increases the relaxation time of the investigated materials. [on SciFinder(R)]},
  journal = {Journal of Solid State Chemistry},
  keywords = {deintercalation electrochem sodium manganate bronz,intercalation electrochem sodium deintercalation,oxide manganese sodium electrochem deintercalation,sodium manganese bronze electrochem deintercalatio},
  number = {3}
}

@article{mengCombiningInitioComputation2004,
  title = {Combining {{Ab Initio Computation}} with {{Experiments}} for {{Designing New Electrode Materials}} for {{Advanced Lithium Batteries}}: {{LiNi}}[Sub 1/3]{{Fe}}[Sub 1/6]{{Co}}[Sub 1/6]{{Mn}}[Sub 1/3]{{O}}[Sub 2]},
  author = {Meng, Ying S. and Wu, Yei Wei and Hwang, Bing Joe and Li, Yi and Ceder, Gerbrand},
  year = {2004},
  volume = {151},
  pages = {A1134},
  issn = {00134651},
  doi = {10.1149/1.1765032},
  abstract = {An initial search with density functional theory to sort through potential cathode materials based on their Li intercalation potentials and electronic structures was carried on LiNi1/3TM11/3TM21/3O2 systems, where TM1 is a 31 transition metal (Co31, Al31, Fe31 etc.! and TM2 is a 41 transition metal (Ti41, Zr41, Mn41 etc.!. Fe substitution is found to be advantageous because among the compounds investigated it shows the lowest voltage at the last stage of the charge. LiNi1/3Fe1/6Co1/6Mn1/3O2 was synthesized by a sol-gel method and used to confirm that Fe substitution leads to a lower potential at the end of charge. Both X-ray photoelectron spectroscopy and first principles electronic structure computations indicate that Ni and Fe are simultaneously oxidized in this material. Computations further indicate that Co will only be oxidized at the very end of charge. The LiNi1/3Fe1/6Co1/6Mn1/3O2 compound synthesized at 750\textdegree C shows reversible capacity of 150 mAh/g with reasonably good capacity retention.},
  file = {/Users/shyue/Zotero/storage/JLKJYH7R/2004 - Meng et al. - Journal of The Electrochemical Society(2).pdf;/Users/shyue/Zotero/storage/SMLQMT42/2004 - Meng et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {8}
}

@article{mengComputationalResearchCathode2013,
  title = {Computational {{Research}} of {{Cathode Materials}} for {{Lithium}}-{{Ion Batteries}}},
  author = {Meng, Ying Shirley and Dompablo, M. Elena Arroyo-de},
  year = {2013},
  volume = {46},
  pages = {1171--1180},
  doi = {10.1021/ar2002396},
  file = {/Users/shyue/Zotero/storage/4ZQ39UM3/2013 - Meng, Dompablo - Acc. Chem. Res.pdf},
  journal = {Acc. Chem. Res.},
  number = {5}
}

@article{mengFirstPrinciplesComputational2009,
  title = {First Principles Computational Materials Design for Energy Storage Materials in Lithium Ion Batteries},
  author = {Meng, Ying Shirley and {Arroyo-de Dompablo}, M. Elena},
  year = {2009},
  volume = {2},
  pages = {589--609},
  issn = {1754-5692},
  doi = {10.1039/b901825e},
  journal = {Energy \& Environmental Science},
  number = {6}
}

@article{mengGasPhaseModel2002,
  title = {Gas Phase Model of an Ionic Liquid: Semi-Empirical and Ab Initio Bonding and Molecular Structure},
  author = {Meng, Z and Dolle, A and Carper, W R},
  year = {2002},
  month = may,
  volume = {585},
  pages = {119--128},
  issn = {0166-1280},
  abstract = {Semi-empirical (AMI and PM3) and ab initio structures of the gas phase ion pair, bmim(+)(1-butyl-3-methyl imidazolium)-PF6-, have been calculated. The ab initio calculations include fully optimized structures at the RHF/3-21G(\{*\}), RHF/6-31G\{*\}, RHF/6-31G\{*\}\{*\}, MP2/6-31G\{*\}, B3LYP/6-31G\{*\} and B3LYP/6-31G\{*\}\{*\} levels. Semi-empirical structures (AMI and PM3) are similar to those obtained from ab initio methods. The non-bonded interactions in these ion pairs are of the C-H... X type (C-H... F hydrogen bonds) and exist between F's on PF6- and (a) the imidazolium ring N-H, (b) the methyl group H adjacent to the ring and (c) H's on the butyl (bmim(-)) side chain. The ab initio ion pair structures contain hydrogen bonds that shorten with increasing basis set complexity. The movement of the bmim- imidazolium ring C2-H along the proton transfer coordinate towards PF6- produces similar anharmonic functions for the RHF/6-31G\{*\}//6-31G\{*\}\{*\}, MP2/6-31G\{*\}//6-31G\{*\}\{*\}, RHF/6-31G\{*\}\{*\}/6-31 + G(d,p)//6-31G\{*\}\{*\}, MP2/6-31G\{*\}\{*\}/6-31 + G(d,p)//6-31G\{*\}\{*\}, B3LYP/6-31G\{*\}//6-31G\{*\}\{*\} and B3LY-P/6-31G\{*\}\{*\}/6-31 + G(d,p)//6-31G\{*\}\{*\} levels. The existence of anharmonic functions that describe the proton transfer coordinate is consistent with the Del Bene model of hydrogen bonding. (C) 2002 Elsevier Science B.V. All rights reserved.},
  file = {/Users/shyue/Zotero/storage/PR2LREFG/2002 - Meng, Dolle, Carper - J. Molecular Struc. - TheoChem.pdf},
  journal = {J. Molecular Struc. - TheoChem},
  keywords = {ab initio ion pai,hydrogen bonding,ionic liquids}
}

@article{mengInvestigationSodiumPatterning2008,
  title = {An Investigation of the Sodium Patterning in {{Na}}(x){{CoO}}(2) (0.5 \textbackslash textless or = x \textbackslash textless or = 1) by Density Functional Theory Methods.},
  author = {Meng, Ying S and Hinuma, Yoyo and Ceder, Gerbrand},
  year = {2008},
  month = mar,
  volume = {128},
  pages = {104708},
  issn = {0021-9606},
  doi = {10.1063/1.2839292},
  abstract = {Extensive experimental work has been carried out to characterize the stable Na-vacancy ordering patterns at various compositions of layered Na(x)CoO(2). However, contradictions and debates prevail in the literature, particularly at high Na concentrations x\textbackslash textgreater0.5. Understanding of the exotic electronic properties in this system requires a thorough understanding of the Na-vacancy structural orderings. Using density functional theory in the generalized gradient approximation (GGA), combined with a cluster expansion structure prediction algorithm we have found an intricate set of Na-vacancy ordered ground states in Na(x)CoO(2) (0.5\textbackslash textless or =x\textbackslash textless or =1). We demonstrate a newly predicted ordering pattern between 0.67\textbackslash textless or =x\textbackslash textless or =0.71. By comparing the first principles electronic structure methods within the GGA and GGA+U (Hubbard U correction) approximations, we demonstrate that at certain Na concentration the stable ordering is affected by charge localization on the Co layer through coupling between the Na and Co lattices.},
  file = {/Users/shyue/Zotero/storage/2GHQAWBB/2008 - Meng, Hinuma, Ceder - The Journal of chemical physics(2).pdf},
  journal = {The Journal of chemical physics},
  number = {10},
  pmid = {18345920}
}

@article{mengUnderstandingCrystalStructure2004,
  title = {Understanding the {{Crystal Structure}} of {{Layered LiNi}}[Sub 0.5]{{Mn}}[Sub 0.5]{{O}}[Sub 2] by {{Electron Diffraction}} and {{Powder Diffraction Simulation}}},
  author = {Meng, Y. S. and Ceder, G. and Grey, C. P. and Yoon, W.-S. and {Shao-Horn}, Y.},
  year = {2004},
  volume = {7},
  pages = {A155},
  issn = {10990062},
  doi = {10.1149/1.1718211},
  file = {/Users/shyue/Zotero/storage/K5446FQQ/2004 - Meng et al. - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {6}
}

@article{mennucciContinuumSolvationModels1997,
  title = {Continuum Solvation Models: {{A}} New Approach to the Problem of Solute's Charge Distribution and Cavity Boundaries},
  author = {Mennucci, Benedetta and Tomasi, Jacopo},
  year = {1997},
  volume = {106},
  pages = {5151},
  issn = {00219606},
  doi = {10.1063/1.473558},
  file = {/Users/shyue/Zotero/storage/XS27TQEY/1997 - Mennucci, Tomasi - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  keywords = {PCM},
  language = {en},
  number = {12}
}

@article{mennucciEvaluationSolventEffects1997,
  title = {Evaluation of {{Solvent Effects}} in {{Isotropic}} and {{Anisotropic Dielectrics}} and in {{Ionic Solutions}} with a {{Unified Integral Equation Method}}: {{Theoretical Bases}}, {{Computational Implementation}}, and {{Numerical Applications}}},
  author = {Mennucci, B. and Canc{\`e}s, E. and Tomasi, J.},
  year = {1997},
  month = dec,
  volume = {101},
  pages = {10506--10517},
  issn = {1520-6106},
  doi = {10.1021/jp971959k},
  abstract = {We present the full implementation of the integral equation formalism (IEF) we have recently formulated to treat solvent effects. The method exploits a single common approach for dielectrics of very different nature: standard isotropic liquids, intrinsically anisotropic media like liquid crystals, and ionic solutions. We report here an analysis of its both formal and technical details as well as some numerical applications addressed to state the achieved generalization to all kinds of molecular solutes and to show the equally reliable performances in treating such different environmental systems. In particular, we report, for isotropic liquids, data of solvation free energies and static (hyper)polarizabilities of various molecular solutes in water, for anisotropic dielectrics, a study of an SN2 reaction, and finally, for ionic solution, a study of some structural aspects of ion pairing.},
  journal = {Journal of Physical Chemistry B},
  keywords = {PCM},
  number = {49}
}

@article{mercierSyntheseStructureCristalline1982,
  title = {Synthese, Structure Cristalline et Analyse Vibrationelle de l'hexathiohypophosphate de Lithium {{Li4 P2 S6}}},
  author = {Mercier, R. and Malugani, J.P. and Fahys, B. and Douglade, J. and Robert, G.},
  year = {1982},
  volume = {162},
  pages = {151--162},
  abstract = {The crystalline compound L\&P\& is obtained either by devitrification of LilPzST glass at 450\textdegree C with sulfur formation or by crystallisation at 450\textdegree C of a L\&S, P and S melt. The structure determination has been solved by X-ray ditTraction on a monocrystal. The unit cell is hexagonal P6\$mcm with a = 6.070(4), c = 6.577(4) A, V = 209 A3, Z = 1. Intensities were collected at 293\textdegree K with Ku (A = 0.71069 A) MO radiation on an automatic Nonius CAD-4 diffractometer. The structure was solved under the assumption of random disorder of P atoms over two sites (occupancy factor of 0.5). Anisotropic leastsquares refinement with W = 1 gave R = 0.047 for 90 independent reflections and 9 variables. The structure is built according to an ABAB sequence sulfur packing. Per unit cell, four out of six octahedral sites are occupied by Li ions, and the other two are statistically filled (0.5) by P-P pairs. The P-P central bond (2.256( 13) A) links two staggered PSs groups (P-S = 2.032(5) A) to form the Dad symmetry P\&Y anion. Infrared and Raman spectra show features very similar to those of Na,P\&, 6H,O and MOP\& compounds. A new assignment in terms of symmetry species is proposed for the P\& internal modes, which is confirmed by a normal coordinate calculation using a valence force field; the stretching force constants fr.+ and \&s are equal to 1.6 and 2.7 mdyne A-l, respectively.},
  file = {/Users/shyue/Zotero/storage/8WYDS855/1982 - Mercier et al. - Journal of Solid State Chemistry.pdf},
  journal = {Journal of Solid State Chemistry}
}

@article{meredigCombinatorialScreeningNew2014,
  title = {Combinatorial Screening for New Materials in Unconstrained Composition Space with Machine Learning},
  author = {Meredig, B and Agrawal, A and Kirklin, S and Saal, J E and Doak, J W and Thompson, A and Zhang, K and Choudhary, A and Wolverton, C},
  year = {2014},
  volume = {89},
  issn = {10980121},
  doi = {10.1103/PhysRevB.89.094104},
  abstract = {Typically, computational screens for new materials sharply constrain the compositional search space, structural search space, or both, for the sake of tractability. To lift these constraints, we construct a machine learning model from a database of thousands of density functional theory (DFT) calculations. The resulting model can predict the thermodynamic stability of arbitrary compositions without any other input and with six orders of magnitude less computer time than DFT. We use this model to scan roughly 1.6 million candidate compositions for novel ternary compounds (AxByCz), and predict 4500 new stable materials. Our method can be readily applied to other descriptors of interest to accelerate domain-specific materials discovery.},
  journal = {Physical Review B - Condensed Matter and Materials Physics},
  number = {9}
}

@article{merkelAccurateOxidationPotentials2009,
  title = {Accurate Oxidation Potentials of Benzene and Biphenyl Derivatives via Electron-Transfer Equilibria and Transient Kinetics.},
  author = {Merkel, Paul B and Luo, Pu and Dinnocenzo, Joseph P and Farid, Samir},
  year = {2009},
  month = aug,
  volume = {74},
  pages = {5163--73},
  issn = {1520-6904},
  doi = {10.1021/jo9011267},
  abstract = {Nanosecond transient absorption methods were used to determine accurate oxidation potentials (E(ox)) in acetonitrile for benzene and a number of its alkyl-substituted derivatives. E(ox) values were obtained from a combination of equilibrium electron-transfer measurements and electron-transfer kinetics of radical cations produced from pairs of benzene and biphenyl derivatives, with one member of the pair acting as a reference. Using a redox-ladder approach, thermodynamic oxidation potentials were determined for 21 benzene and biphenyl derivatives. Of particular interest, E(ox) values of 2.48 +/- 0.03 and 2.26 +/- 0.02 V vs SCE were obtained for benzene and toluene, respectively. Because of a significant increase in solvent stabilization of the radical cations with decreasing alkyl substitution, the difference between ionization and oxidation potentials of benzene is approximately 0.5 eV larger than that of hexamethylbenzene. Oxidation potentials of the biphenyl derivatives show an excellent correlation with substituent sigma+ values, which allows E(ox) predictions for other biphenyl derivatives. Significant dimer radical cation formation was observed in several cases and equilibrium constants for dimerization were determined. Methodologies are described for determining accurate electron-transfer equilibrium constants even when dimer radical cations are formed. Additional equilibrium measurements in trifluoroacetic acid, methylene chloride, and ethyl acetate demonstrated that solvation differences can substantially alter and even reverse relative E(ox) values.},
  file = {/Users/shyue/Zotero/storage/GLP5NLZ6/2009 - Merkel et al. - Journal of Organic Chemistry.pdf},
  journal = {Journal of Organic Chemistry},
  number = {15},
  pmid = {19588891}
}

@article{messurierThreedimensionalStructureFast2009,
  title = {Three-Dimensional Structure of Fast Ion Conducting 0.{{5Li2S}}+0.5[(1-x){{GeS2}}+{{xGeO2}}] Glasses from High-Energy {{X}}-Ray Diffraction and Reverse {{Monte Carlo}} Simulations},
  author = {Messurier, D. Le and Petkov, V. and Martin, S.W. and Kim, Youngsik and Ren, Y.},
  year = {2009},
  month = mar,
  volume = {355},
  pages = {430--437},
  issn = {00223093},
  doi = {10.1016/j.jnoncrysol.2009.01.006},
  file = {/Users/shyue/Zotero/storage/VKFQIM6E/2009 - Messurier et al. - Journal of Non-Crystalline Solids.pdf},
  journal = {Journal of Non-Crystalline Solids},
  keywords = {sychrotron radiation},
  number = {7}
}

@article{meutznerWayNewPossible2015,
  title = {On the {{Way}} to {{New Possible Na}}-{{Ion Conductors}}: {{The Voronoi}}-{{Dirichlet Approach}}, {{Data Mining}} and {{Symmetry Considerations}} in {{Ternary Na Oxides}}},
  author = {Meutzner, Falk and M{\"u}nchgesang, Wolfram and Kabanova, Natalya A. and Zschornak, Matthias and Leisegang, Tilmann and Blatov, Vladislav A. and Meyer, Dirk C.},
  year = {2015},
  month = nov,
  volume = {21},
  pages = {16601--16608},
  issn = {09476539},
  doi = {10.1002/chem.201501975},
  abstract = {With the constant growth of the lithium battery market and the introduction of electric vehicles and station- ary energy storage solutions, the low abundance and high price of lithium will greatly impact its availability in the future. Thus, a diversification of electrochemical energy stor- age technologies based on other source materials is of great relevance. Sodium is energetically similar to lithium but cheaper and more abundant, which results in some already established stationary concepts, such as Na-S and ZEBRA cells. The most significant bottleneck for these technologies is to find effective solid ionic conductors. Thus, the goal of this work is to identify new ionic conductors for Na ions in ternary Na oxides. For this purpose, the Voronoi\textendash Dirichlet approach has been applied to the Inorganic Crystal Structure Database and some new procedures are introduced to the algorithm implemented in the programme package Topo- sPro. The main new features are the use of data mined values, which are then used for the evaluation of void spaces, and a new method of channel size calculation. 52 compounds have been identified to be high-potential candi- dates for solid ionic conductors. The results were analysed from a crystallographic point of view in combination with phenomenological requirements for ionic conductors and in- tercalation hosts. Of the most promising candidates, previ- ously reported compounds have also been successfully iden- tified by using the employed algorithm, which shows the re- liability of the method.},
  file = {/Users/shyue/Zotero/storage/7I563V3Q/2015 - Meutzner et al. - Chemistry - A European Journal.pdf},
  journal = {Chemistry - A European Journal},
  number = {46}
}

@article{meyerPolymerElectrolytesLithiumIon1998,
  title = {Polymer {{Electrolytes}} for {{Lithium}}-{{Ion Batteries}}},
  author = {Meyer, Wolfgang H.},
  year = {1998},
  month = apr,
  volume = {10},
  pages = {439--448},
  issn = {0935-9648},
  doi = {10.1002/(SICI)1521-4095(199804)10:6<439::AID-ADMA439>3.0.CO;2-I},
  file = {/Users/shyue/Zotero/storage/5YGY7VNR/1998 - Meyer - Advanced Materials.pdf},
  journal = {Advanced Materials},
  number = {6}
}

@article{meyersOnsetTwinningMetals2001,
  title = {The Onset of Twinning in Metals: {{A}} Constitutive Description},
  author = {Meyers, M. A. and V{\"o}hringer, O. and Lubarda, V. A.},
  year = {2001},
  volume = {49},
  pages = {4025--4039},
  issn = {13596454},
  doi = {10.1016/S1359-6454(01)00300-7},
  abstract = {A constitutive approach is developed that predicts the critical stress for twinning as a function of external (temperature, strain rate) and internal (grain size, stacking-fault energy) parameters. Plastic deformation by slip and twinning are considered as competitive mechanisms. The twinning stress is equated to the slip stress based on the plastic flow by thermally assisted movement of dislocations over obstacles, which leads to successful prediction of the slip-twinning transition. The model is applied to body centered cubic, face centered cubic, and hexagonal metals and alloys: Fe, Cu, brasses, and Ti, respectively. A constitutive expression for the twinning stress in BCC metals is developed using dislocation emission from a source and the formation of pile-ups, as rate-controlling mechanism. Employing an Eshelby-type analysis, the critical size of twin nucleus and twinning stress are correlated to the twin-boundary energy, which is directly related to the stacking-fault energy (SFE) for FCC metals. The effects of grain size and SFE are examined and the results indicate that the grain-scale pile-ups are not the source of the stress concentrations giving rise to twinning in FCC metals. The constitutive description of the slip-twinning transition are incorporated into the Weertman-Ashby deformation mechanism maps, thereby enabling the introduction of a twinning domain. This is illustrated for titanium with a grain size of 100 {$\mu$}m. \textcopyright{} 2001 Acta Materialia Inc. Published by Elsevier Science Ltd. All rights reserved.},
  journal = {Acta Materialia},
  keywords = {Constitutive equations,Metals,Twinning},
  number = {19},
  pmid = {26}
}

@article{mezaLITHIUMCOBALTSPINEL2008,
  title = {{{LITHIUM COBALT SPINEL OXIDE}}: {{A STRUCTURAL AND ELECTROCHEMICAL STUDY}}},
  author = {MEZA, ERIKA and ALBURQUENQUE, DANIELA and ORTIZ, JUAN and GAUTIER, JUAN LUIS},
  year = {2008},
  month = jun,
  volume = {53},
  pages = {1494--1497},
  issn = {0717-9707},
  doi = {10.4067/S0717-97072008000200010},
  abstract = {Lithium cobaltite, LiCo2O4, prepared by thermal decomposition of nitrates salts was synthesized at 400 \textordmasculine C. X-ray Rietveld refinement showed the presence of two phases: a cubic spinel (Co3O4) and other corresponding to spinel-like, which could not be classified as LiCo2O4 or LiCoO2 since both crystallized in Fd3m S.G. Electrochemical determinations (charge-discharge curves and impedance spectroscopy measurements) showed that Li+ ion is inserted into the spinel lattice, with D = 8 10 -16 cm s-1 at 2.00-2.25 V potential range whereas lithium extraction occurred at 3.2-3.8 V potential range.},
  file = {/Users/shyue/Zotero/storage/AYIQ8I2A/2008 - MEZA et al. - Journal of the Chilean Chemical Society.pdf},
  journal = {Journal of the Chilean Chemical Society},
  keywords = {lithium cobalt oxide,lithium intercalation materials,lithium ion batteries,mixed oxides,spinel},
  number = {2}
}

@article{mgoCu2005,
  title = {Cu 3 {{N}}},
  author = {Mgo, Pt},
  year = {2005},
  volume = {54},
  pages = {1687--1692},
  doi = {10.1021/cm5044792},
  file = {/Users/shyue/Zotero/storage/RM5PBART/2005 - Mgo - Unknown.pdf}
}

@article{miaoHighResolution3D2002,
  title = {High {{Resolution 3D X}}-{{Ray Diffraction Microscopy}}},
  author = {Miao, Jianwei and Ishikawa, Tetsuya and Johnson, Bart and Anderson, Erik H. and Lai, Barry and Hodgson, Keith O.},
  year = {2002},
  month = aug,
  volume = {89},
  pages = {088303},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.89.088303},
  journal = {Physical Review Letters},
  number = {8}
}

@article{miaraCompatibilityHighVoltage2016,
  title = {About the {{Compatibility}} between {{High Voltage Spinel Cathode Materials}} and {{Solid Oxide Electrolytes}} as a {{Function}} of {{Temperature}}},
  author = {Miara, Lincoln and Windm{\"u}ller, Anna and Tsai, Chih-Long and Richards, William D. and Ma, Qianli and Uhlenbruck, Sven and Guillon, Olivier and Ceder, Gerbrand},
  year = {2016},
  month = oct,
  volume = {8},
  pages = {26842--26850},
  issn = {1944-8244},
  doi = {10.1021/acsami.6b09059},
  journal = {ACS Applied Materials \& Interfaces},
  keywords = {atomistic modeling,garnet,interfacial reactivity,solid electrolyte,solid ion conductor},
  number = {40}
}

@article{miaraEffectRbTa2013,
  title = {Effect of {{Rb}} and {{Ta Doping}} on the {{Ionic Conductivity}} and {{Stability}} of the {{Garnet Li}} 7+2x\textendash y ({{La}} 3\textendash x {{Rb}} x)({{Zr}} 2\textendash y {{Ta}} y){{O12}} (0 {$\leq$} x {$\leq$} 0.375, 0 {$\leq$} y {$\leq$} 1) {{Superionic Conductor}}: {{A First Principles Investigation}}},
  author = {Miara, Lincoln James and Ong, Shyue Ping and Mo, Yifei and Richards, William Davidson and Park, Youngsin and Lee, Jae-Myung and Lee, Hyo Sug and Ceder, Gerbrand},
  year = {2013},
  month = aug,
  volume = {25},
  pages = {3048--3055},
  issn = {0897-4756},
  doi = {10.1021/cm401232r},
  abstract = {In this work, we investigated the effect of Rb and Ta doping on the ionic conductivity and stability of the garnet Li7+2x-y(La3-xRbx)(Zr2-yTay)O12 (0{$\leq$}x{$\leq$}0.375, 0{$\leq$}y{$\leq$}1) superionic conductor using first principles calculations. Our results indicate that doping does not greatly alter the topology of the migration pathway, but instead acts primarily to change the lithium concentration. The structure with the lowest activation energy and highest room temperature conductivity is Li6.75La3Zr1.75Ta0.25O12 (Ea = 19 meV, {$\sigma$}300K = 1 x 10-2 S cm-1). All Ta-doped structures have significantly higher ionic conductivity than the undoped cubic Li7La3Zr2O12 (c-LLZO, Ea = 24 meV, {$\sigma$}300K = 2 x 10-3 S cm-1). The Rb-doped structure with composition Li7.25La2.875Rb0.125Zr2O12, has a lower activation energy than c-LLZO, but further Rb doping leads to a dramatic decrease in performance. We also examined the effect of changing the lattice parameter at fixed lithium concentration and found that a decrease in the lattice parameter leads to a rapid decline in Li+ conductivity, whereas an expanded lattice offers only marginal improvement. This result suggests that doping with larger cations will not provide a significant enhancement in performance. Our results find higher conductivity and lower activation energy than is typically reported in the experimental literature, which suggests that there is room for improving the total conductivity in these promising materials.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/4ENT2Z98/2013 - Miara et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {15}
}

@article{miaraFirstPrinciplesStudiesCation2015,
  title = {First-{{Principles Studies}} on {{Cation Dopants}} and {{Electrolyte}}|{{Cathode Interphases}} for {{Lithium Garnets}}},
  author = {Miara, Lincoln J. and Richards, William Davidson and Wang, Yan E. and Ceder, Gerbrand},
  year = {2015},
  month = jun,
  volume = {27},
  pages = {4040--4047},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b01023},
  abstract = {Lithium garnet with the formula Li7La3Zr2O12 (LLZO) has many properties of an ideal electrolyte in all-solid state lithium batteries. However, internal resistance in batteries utilizing these electrolytes remains high. For widespread adoption, the LLZO?s internal resistance must be lowered by increasing its bulk conductivity, reducing grain boundary resistance, and/or pairing it with an appropriate cathode to minimize interfacial resistance. Cation doping has been shown to be crucial in LLZO to stabilize the higher conductivity cubic structure, yet there is still little understanding about which cations have high solubility in LLZO. In this work, we apply density functional theory (DFT) to calculate the defect energies and site preference of all possible dopants in these materials. Our findings suggest several novel dopants such as Zn2+ and Mg2+ predicted to be stable on the Li- and Zr-sites respectively. To understand the source of interfacial resistance between the electrolyte and the cathode, we investigate the thermodynamic stability of the electrolyte|cathode interphase, calculating the reaction energy for LLMO (M = Zr, Ta) against LiCoO2, LiMnO2, and LiFePO4 (LCO, LMO, LFP respectively) cathodes over the voltage range seen in lithium ion battery operation. Our results suggest that for LLZO, the LLZO|LCO is the most stable, showing only a low driving force for decomposition in the charged state into La2O3, LiLaZrO4, and Li2CoO3, while the LLZO|LFP appears to be the most reactive, forming Li3PO4, La2Zr2O7, La3FeO6, and LiFeO2. These results provide a reference for use by researchers interested in bonding these electrolytes to cathodes.\$\textbackslash backslash\$nLithium garnet with the formula Li7La3Zr2O12 (LLZO) has many properties of an ideal electrolyte in all-solid state lithium batteries. However, internal resistance in batteries utilizing these electrolytes remains high. For widespread adoption, the LLZO?s internal resistance must be lowered by increasing its bulk conductivity, reducing grain boundary resistance, and/or pairing it with an appropriate cathode to minimize interfacial resistance. Cation doping has been shown to be crucial in LLZO to stabilize the higher conductivity cubic structure, yet there is still little understanding about which cations have high solubility in LLZO. In this work, we apply density functional theory (DFT) to calculate the defect energies and site preference of all possible dopants in these materials. Our findings suggest several novel \textbackslash ldots},
  journal = {Chemistry of Materials},
  number = {11}
}

@book{miaraSCREENINGSOLIDSTATE2015,
  title = {{{SCREENING SOLID STATE IONIC CONDUCTORS FOR HIGH IONIC CONDUCTIVITY}}},
  author = {Miara, Lincoln J. and Richards, William and Ong, Shyue Ping and Mo, Yifei and Ceder, Gerbrand},
  year = {2015},
  abstract = {Non-normal statistics applied to diffusivity calculations accelerate screening of ionic conductors for electrochemical devices such as electric storage batteries, fuel cells, and sensors. Displacements of atomic species within a crystalline structure for a candidate ionic conductor material are analyzed using a Skellam distribution optionally combined with Gaussian noise to calculate values for the standard deviation, upper error bound, and lower error bound for predicted values of diffusivity (D). When the predicted values of D have sufficient statistical precision, the diffusivity calculation is terminated and the calculated diffusivity is compared to a threshold value of diffusivity. When the threshold has been exceeded, the candidate ionic conductor may be listed as a preferred good conductor. When the calculated diffusivity fails to exceed the threshold, the material may be listed as a poor conductor and may be eliminated from further consideration.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/TJX2UJ8J/2015 - Miara et al. - Unknown.pdf}
}

@article{michanVoltageDependentSolid2015,
  title = {Voltage {{Dependent Solid Electrolyte Interphase Formation}} in {{Silicon Electrodes}}: {{Monitoring}} the {{Formation}} of {{Organic Decomposition Products}}},
  author = {Michan, Alison L and Leskes, Michal and Grey, Clare P.},
  year = {2015},
  pages = {acs.chemmater.5b04408},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b04408},
  file = {/Users/shyue/Zotero/storage/SZQJEEVW/2015 - Michan, Leskes, Grey - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{miertusApproximateEvaluationsElectrostatic1982,
  title = {Approximate Evaluations of the Electrostatic Free Energy and Internal Energy Changes in Solution Processes},
  author = {Miertus, S and Tomasi, J},
  year = {1982},
  month = mar,
  volume = {65},
  pages = {239--245},
  issn = {03010104},
  doi = {10.1016/0301-0104(82)85072-6},
  abstract = {A recently proposed procedure for introducing solvent effects in the molecular hamiltonian of a solute is here re-elaborated to get approximate solutions of the corresponding classical electrostatic problem. The basic feature of the original procedure, i.e. the direct utilization of a quantum-mechanical ab initio description of the solute charge distribution in the ``continuum'' solution model, with cavities of arbitrary shape, is maintained. The meaning of supplementary assumptions introduced in classical calculation 0is discussed, and a comparison is made with analogous evaluations obtained with other approaches},
  file = {/Users/shyue/Zotero/storage/EBT9U2BL/1982 - Miertus, Tomasi - Chemical Physics.pdf},
  journal = {Chemical Physics},
  number = {2}
}

@article{miertusElectrostaticInteractionSolute1981,
  title = {Electrostatic Interaction of a Solute with a Continuum. {{A}} Direct Utilizaion of Ab Initio Molecular Potentials for the Prevision of Solvent Effects},
  author = {Miertu{\v s}, S. and Scrocco, E. and Tomasi, J.},
  year = {1981},
  month = feb,
  volume = {55},
  pages = {117--129},
  issn = {03010104},
  doi = {10.1016/0301-0104(81)85090-2},
  abstract = {A method is presented which utilizes the calculation of the molecular electrostatic potential or the electric field at a discrete number of preselected points to evaluate the environmental effects of a solvent on the properties of a molecular system. No limitations are imposed on the composition and dimension of the solute, on the goodness of the corresponding wavefunction, or on the shape of the cavity in the dielectric. Several levels of approximation, which evidence the effect of self-polarization of the system of surface charges, the influence of the tails of the solute charge distribution going beyond the limits of the cavity, and the effect of the polarization of the solute, are examined and discussed.},
  journal = {Chemical Physics},
  number = {1}
}

@article{mikhailovaLayeredLiMoO2011,
  title = {Layered {{Li}} x {{MoO}} 2 {{Phases}} with {{Different Composition}} for {{Electrochemical Application}}: {{Structural Considerations}}},
  author = {Mikhailova, D and Bramnik, N. N. and Bramnik, K G and Reichel, P and Oswald, S and Senyshyn, A and Trots, D M and Ehrenberg, H.},
  year = {2011},
  month = jul,
  pages = {110711075745009},
  issn = {0897-4756},
  doi = {10.1021/cm2010715},
  abstract = {Different modifications of LixMoO2 (1) without metallic MoMo bonds (R-3m, a = 2.858(2) \textbackslash AA, c = 15.701(13) \textbackslash AA), (2) with endless Mo chains with metallic bonds (C2/m, a = 10.614(3) \textbackslash AA, b = 2.878(1) \textbackslash AA, c = 4.955(2) \textbackslash AA, {$\beta$} = 99.37(3)), and (3) with Mo4O16 clusters (C2/m, a = 9.905(6) \textbackslash AA, b = 5.739(3) \textbackslash AA, c = 5.472(4) \textbackslash AA, {$\beta$} = 107.43(7)) were synthesized by high-temperature solid-state reaction. Increasing lithium content supports the formation of the rhombohedral form. In situ structural investigations during electrochemical Li extraction and insertion between 2.43.5 V on Li1.0MoO2 material containing rhombohedral and monoclinic modifications with endless molybdenum chains revealed the instability of the monoclinic Li0.9MoO2 form with decreasing Li content against transformation into two rhombohedral phases LixMoO2 and Lix{$\approx$}0MoO2. In contrast, the rhombohedral Li1.0(Mo0.9Li0.1)O2 form showed a topotactical single-phase behavior during Li extraction and insertion. Further oxidation of LixMoO2 at voltages above 4.5 V led to insertion of large anions such as PF6 or BF4 into the crystal structure. The Li-free rhombohedral form is stable in Ar up to 570 K and transforms irreversibly at higher temperature into a rutile-like structure.},
  file = {/Users/shyue/Zotero/storage/UMMQ5CED/2011 - Mikhailova et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {2,clusters,extraction,in situ structural characterization,insertion,lithium,mo 4 o 16,monoclinic li x moo,rhombohedral li x moo,thermal stability}
}

@article{mikhailovaLithiumInsertionLi2MoO42015,
  title = {Lithium {{Insertion}} into {{Li2MoO4}}: {{Reversible Formation}} of ({{Li3Mo}}){{O4}} with a {{Disordered Rock}}-{{Salt Structure}}},
  shorttitle = {Lithium {{Insertion}} into {{Li2MoO4}}},
  author = {Mikhailova, D. and Voss, A. and Oswald, S. and Tsirlin, A. A. and Schmidt, M. and Senyshyn, A. and Eckert, J. and Ehrenberg, H.},
  year = {2015},
  month = jun,
  volume = {27},
  pages = {4485--4492},
  publisher = {{American Chemical Society}},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b01633},
  abstract = {During Li-insertion in some complex transition metal molybdates with a NASICON structure, which serve as cathodes in Li-ion rechargeable cells, a formation of a cubic rock-salt-type phase was often detected between 1 and 2 V vs Li+/Li. Detailed information about elemental composition and stability of this compound was missing, and suggestions were made toward a solid solution composed of lithium oxide and two-valence transition metal oxide MO with M a 3d element. In the present work, we showed that Li2MoO4 with a phenacite-type structure without any additional transition metal can reversibly accommodate Li-ions at room temperature with the formation of the NaCl-type compound. Reversible Li-incorporation into the Li2MoO4 structure is accompanied by a reduction of Mo ions and changes in their oxygen coordination. Li-ions are shifted from a tetrahedral to an octahedral site, resulting in the formation of a cubic (Li3Mo)O4 framework with a random distribution of Li and Mo on one site. This mixed occupancy is remarkable because of significant charge and size differences between Li+ and Mo5+. The novel compound shows Li-deficiency at least up to xLi = 0.2, which can be deduced from charge flow in the galvanostatic cycling of the electrochemical cells with a (Li3Mo)O4 cathode between 1.5 and 2.75 V vs Li+/Li. An increase in the cell potential above 3 V leads to the oxidation of (Li3Mo)O4 back to Li2MoO4 with phenacite-type structure. The reaction of (Li3Mo)O4 to Li2MoO4 also occurs upon a short exposure to air.},
  file = {/Users/shyue/Zotero/storage/UM595JYF/Mikhailova et al. - 2015 - Lithium Insertion into Li2MoO4 Reversible Formati.pdf;/Users/shyue/Zotero/storage/TLK33GQF/acs.chemmater.html},
  journal = {Chemistry of Materials},
  number = {12}
}

@article{mikkelsenElectronTunnelingSolidstate1987,
  title = {Electron Tunneling in Solid-State Electron-Transfer Reactions},
  author = {Mikkelsen, Kurt V. and a. Ratner, Mark},
  year = {1987},
  month = feb,
  volume = {87},
  pages = {113--153},
  issn = {0009-2665},
  doi = {10.1021/cr00077a007},
  file = {/Users/shyue/Zotero/storage/RQRA48N4/1987 - Mikkelsen, Ratner - Chemical Reviews.pdf},
  journal = {Chemical Reviews},
  number = {1}
}

@article{militzerMassiveCoreJupiter2008,
  title = {A {{Massive Core}} in {{Jupiter Predicted From First}}-{{Principles Simulations}}},
  author = {Militzer, B. and Hubbard, W. B. and Vorberger, J. and Tamblyn, I. and a. Bonev, S.},
  year = {2008},
  pages = {6},
  issn = {0004-637X},
  doi = {10.1086/594364},
  abstract = {Hydrogen-helium mixtures at conditions of Jupiter's interior are studied with first-principles computer simulations. The resulting equation of state (EOS) implies that Jupiter possesses a central core of 14-18 Earth masses of heavier elements, a result that supports core accretion as standard model for the formation of hydrogen-rich giant planets. Our nominal model has about 2 Earth masses of planetary ices in the H-He-rich mantle, a result that is, within modeling errors, consistent with abundances measured by the 1995 Galileo Entry Probe mission (equivalent to about 5 Earth masses of planetary ices when extrapolated to the mantle), suggesting that the composition found by the probe may be representative of the entire planet. Interior models derived from this first-principles EOS do not give a match to Jupiter's gravity moment J4 unless one invokes interior differential rotation, implying that jovian interior dynamics has an observable effect on the measured gravity field.},
  file = {/Users/shyue/Zotero/storage/XKYPBBGH/2008 - Militzer et al. - The Astrophysical Journal.pdf},
  journal = {The Astrophysical Journal},
  number = {Militzer}
}

@article{millerChargetransferEffectsCounterions2005,
  title = {Charge-Transfer Effects and Counterions in Electroactive Polymers},
  author = {Miller, N E and Scherlis, D and Marzari, N},
  year = {2005},
  volume = {230},
  pages = {U1300----U1301},
  journal = {Abstracts Of Papers Of The American Chemical Society}
}

@inproceedings{millerCreatingCIPRESScience2010,
  title = {Creating the {{CIPRES Science Gateway}} for Inference of Large Phylogenetic Trees},
  booktitle = {2010 {{Gateway Computing Environments Workshop}} ({{GCE}})},
  author = {a. Miller, Mark and Pfeiffer, Wayne and Schwartz, Terri},
  year = {2010},
  month = nov,
  pages = {1--8},
  publisher = {{IEEE}},
  doi = {10.1109/GCE.2010.5676129},
  file = {/Users/shyue/Zotero/storage/YH26W8SA/2010 - Miller, Pfeiffer, Schwartz - 2010 Gateway Computing Environments Workshop (GCE).pdf},
  isbn = {978-1-4244-9751-5}
}

@article{millerOxidativeDehydrogenationEthane2002,
  title = {Oxidative Dehydrogenation of Ethane over Iron Phosphate Catalysts},
  author = {Miller, J E and Gonzales, M M and Evans, L and Sault, A G and