text:
(12)F(9)H(3)-based electrolyte maintained about 70\% initial capacity when cycled at 55 \textdegree C for 1,200 cycles, and the intrinsic overcharge protection mechanism was active up to 450 overcharge abuse cycles. Results from in situ high-energy X-ray diffraction showed that the thermal decomposition of the delithiated Li(1-x)[Ni(1/3)Mn(1/3)Co(1/3)](0.9)O(2) cathode was delayed by about 20 \textdegree C when using the Li(2)B(12)F(12)-based electrolyte.},
  file = {/Users/shyue/Zotero/storage/GJKK4VB9/2013 - Chen et al. - Nature communications.pdf},
  journal = {Nature communications},
  pmid = {23443541}
}

@article{chenRoleTransitionMetal2011,
  title = {The Role of Transition Metal Interfaces on the Electronic Transport in Lithium\textendash Air Batteries},
  author = {Chen, Jingzhe and Hummelsh{\o}j, Jens S. and Thygesen, Kristian S. and Myrdal, Jon S.G. and N{\o}rskov, Jens K. and Vegge, Tejs},
  year = {2011},
  month = jan,
  volume = {165},
  pages = {2--9},
  issn = {09205861},
  doi = {10.1016/j.cattod.2010.12.022},
  abstract = {Low electronic conduction is expected to be a main limiting factor in the performance of reversible lithium\textendash air, Li\textendash O2, batteries. Here, we apply density functional theory and non-equilibrium Green's function calculations to determine the electronic transport through lithium peroxide, Li2O2, formed at the cathode during battery discharge. We find the transport to depend on the orientation and lattice matching of the insulator\textendash metal interface in the presence of Au and Pt catalysts. Bulk lithium vacancies are found to be available and mobile under battery charging conditions, and found to pin the Fermi level at the top of the anti bonding peroxide *(2px) and *(2py) levels in the Li2O2 valence band. Under an applied bias, this can result in a reduced transmission, since the anti bonding *(2pz) level in the Li2O2 conduction band is found to couple strongly to the metal substrate and create localized interface states with poor coupling to the Li2O2 bulk states. These observations provide a possible explanation for the higher overpotential observed for charging than discharge.},
  file = {/Users/shyue/Zotero/storage/EQAELN9G/2011 - Chen et al. - Catalysis Today.pdf},
  journal = {Catalysis Today},
  keywords = {air batteries,density functional theory,electronic transport,lithium},
  number = {1}
}

@article{chenSolidSolutionPhases2009,
  title = {Solid {{Solution Phases}} in the {{Olivine}}-{{Type LiMnPO}}[Sub 4]/{{MnPO}}[Sub 4] {{System}}},
  shorttitle = {J. {{Electrochem}}. {{Soc}}.},
  author = {Chen, Guoying and Richardson, Thomas J.},
  year = {2009},
  month = sep,
  volume = {156},
  pages = {A756--A762},
  abstract = {Nonstoichiometryis reported in the LiMnPO4/MnPO4 system. As lithium is removedfrom crystalline LiMnPO4 by chemical or electrochemical methods, the resultingtwo-phase mixture consists of stoichiometric LiMnPO4 and a delithiated phase,LiyMnPO4, whose lattice parameters depend on the global extent ofdelithiation and on the crystalline domain size of the delithiatedphase. This behavior is reproduced during electrochemical insertion of lithium.Again, no evidence for nonstoichiometry was found in the vicinityof LiMnPO4. Attempts to create single-phase solid solutions by heatingmixtures of the two phases failed due to the thermalinstability of LiyMnPO4. \textcopyright 2009 The Electrochemical Society},
  file = {/Users/shyue/Zotero/storage/IK6WRXGC/2009 - Chen, Richardson - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  keywords = {electrochemistry,lattice constants,lithium compounds,manganese compounds,solid-state phase transformations,stoichiometry},
  number = {9}
}

@article{chenSolidStateSynthesis2011,
  title = {Solid State Synthesis of {{LiFePO4}} Studied by in Situ High Energy {{X}}-Ray Diffraction},
  author = {Chen, Zonghai and Ren, Yang and Qin, Yan and Wu, Huiming and Ma, Shengqian and Ren, Jianguo and He, Xiangming and Sun, Y.-K. and Amine, Khalil},
  year = {2011},
  volume = {21},
  pages = {5604--5609},
  issn = {0959-9428},
  doi = {10.1039/c0jm04049e},
  abstract = {The phase evolution and crystal structure transition of materials during solid-state synthesis of LiFePO4 were investigated by in situ high energy X-ray diffraction. It was found that the solid state reaction forming LiFePO4 started at a very low temperature, and LiFePO4 was clearly observed when the reaction temperature was above 173 \textdegree C. In situ X-ray diffraction data also revealed that several impurities appeared when the reaction temperature was above 400 \textdegree C. These impurities were successfully indexed with ex situ X-ray diffraction as Li3PO4, Fe2P, and Fe3P.},
  file = {/Users/shyue/Zotero/storage/9V5CCF9P/2011 - Chen et al. - Journal of Materials Chemistry.pdf},
  journal = {Journal of Materials Chemistry}
}

@article{chenSpindensityFunctionalTheories2016,
  title = {Spin-Density Functional Theories and Their \$+{{U}}\$ and \$+{{J}}\$ Extensions: {{A}} Comparative Study of Transition Metals and Transition Metal Oxides},
  shorttitle = {Spin-Density Functional Theories and Their \$+{{U}}\$ and \$+{{J}}\$ Extensions},
  author = {Chen, Hanghui and Millis, Andrew J.},
  year = {2016},
  month = jan,
  volume = {93},
  pages = {045133},
  doi = {10.1103/PhysRevB.93.045133},
  abstract = {Previous work on the physical content of exchange-correlation functionals that depend on both charge and spin densities is extended to elemental transition metals and a wider range of perovskite transition metal oxides. A comparison of spectra and magnetic moments calculated using charge-only and spin-dependent exchange-correlation functionals as well as their +U and +J extensions confirms previous conclusions that the spin-dependent part of the exchange-correlation functional provides an effective Hund's interaction acting on the transition metal d orbitals. For the local spin density approximation and spin-dependent generalized gradient approximation in the Perdew-Burke-Ernzerhof parametrization, the effective Hund's exchange implied by the spin dependence of the exchange correlation functional is found to be larger than 1 eV. The results indicate that at least as far as applications to transition metals and their oxides are concerned, +U, +J, and +dynamical-mean-field-theory extensions of density functional theory should be based on charge-only exchange-correlation functionals.},
  file = {/Users/shyue/Zotero/storage/ZRUBF34H/Chen and Millis - 2016 - Spin-density functional theories and their $+U$ an.pdf;/Users/shyue/Zotero/storage/W6RRGETU/PhysRevB.93.html},
  journal = {Physical Review B},
  number = {4}
}

@article{chenStudiesLiCoOSub2003,
  title = {Studies of {{LiCoO}}[Sub 2] {{Coated}} with {{Metal Oxides}}},
  author = {Chen, Zhaohui and Dahn, J. R.},
  year = {2003},
  volume = {6},
  pages = {A221},
  issn = {10990062},
  doi = {10.1149/1.1611731},
  file = {/Users/shyue/Zotero/storage/VAC8DGZW/2003 - Chen, Dahn - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {11}
}

@article{chenSynthesisComputedStability2012,
  title = {Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates.},
  author = {Chen, Hailong and Hautier, Geoffroy and Ceder, Gerbrand},
  year = {2012},
  month = dec,
  volume = {134},
  pages = {19619--27},
  issn = {1520-5126},
  doi = {10.1021/ja3040834},
  abstract = {Ab initio-based high-throughput computing and screening are now being used to search and predict new functional materials and novel compounds. However, systematic experimental validation on the predictions remains highly challenging, yet desired. Careful comparison between computational predictions and experimental results is sparse in the literature. Here we report on a systematic experimental validation on previously presented computational predictions of a novel alkali carbonophosphate family of compounds. We report the successful hydrothermal synthesis and structural characterization of multiple sodium carbonophosphates. The experimental conditions for formation of the carbonophosphates and the computational results are compared and discussed. We also demonstrate topotactic chemical de-sodiation of one of the compounds, indicating the potential use of this novel class of compounds as Li(+) or Na(+) insertion electrodes.},
  file = {/Users/shyue/Zotero/storage/B6A7BRMX/2012 - Chen, Hautier, Ceder - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {48},
  pmid = {23083488}
}

@article{chenThermalInstabilityOlivinetype2010,
  title = {Thermal Instability of {{Olivine}}-Type {{LiMnPO4}} Cathodes},
  author = {Chen, Guoying and Richardson, Thomas J.},
  year = {2010},
  month = feb,
  volume = {195},
  pages = {1221--1224},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2009.08.046},
  file = {/Users/shyue/Zotero/storage/6HDRS2PE/2010 - Chen, Richardson - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  number = {4}
}

@article{chenUnderstandingLocalElectronic2016,
  title = {Understanding the {{Local}} and {{Electronic Structures}} toward {{Enhanced Thermal Stable Luminescence}} of {{CaAlSiN}} 3 :{{Eu}} 2+},
  author = {Chen, Lei and Fei, Mi and Zhang, Zhao and Jiang, Yang and Chen, Shifu and Dong, Yongqi and Sun, Zhihu and Zhao, Zhi and Fu, Yibing and He, Jinhua and Li, Can and Jiang, Zheng},
  year = {2016},
  month = aug,
  volume = {28},
  pages = {5505--5515},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b02121},
  file = {/Users/shyue/Zotero/storage/6JTV3QEF/2016 - Chen et al. - Chemistry of Materials(2).pdf;/Users/shyue/Zotero/storage/NF2HBS2H/2016 - Chen et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {15}
}

@article{chenUnderstandingThermoelectricProperties2016,
  title = {Understanding {{Thermoelectric Properties}} from {{High}}-{{Throughput Calculations}}: {{Trends}}, {{Insights}}, and {{Comparisons}} with {{Experiment}}},
  author = {Chen, Wei and Pohls, Jan-Hendrik and Hautier, Geoffroy and Broberg, Danny and Bajaj, Saurabh and Aydemir, Umut and Gibbs, Zachary M and Zhu, Hong and Asta, Mark and Snyder, G. Jeffery and Meredig, Bryce and White, Mary Anne and Persson, Kristin and Jain, Anubhav},
  year = {2016},
  issn = {2050-7526},
  doi = {10.1039/C5TC04339E},
  file = {/Users/shyue/Zotero/storage/4E8K2S6B/2016 - Chen et al. - J. Mater. Chem. C.pdf},
  journal = {J. Mater. Chem. C}
}

@article{cherepyRedemittingManganesedopedAluminum2016,
  title = {Red-Emitting Manganese-Doped Aluminum Nitride Phosphor},
  author = {Cherepy, Nerine J. and Payne, Stephen A. and Harvey, Nicholas M. and {\textbackslash}AAberg, Daniel and Seeley, Zachary M. and Holliday, Kiel S. and Tran, Ich C. and Zhou, Fei and Martinez, H. Paul and Demeyer, Jessica M. and Drobshoff, Alexander D. and Srivastava, Alok M. and Camardello, Samuel J. and Comanzo, Holly A. and Schlagel, Deborah L. and Lograsso, Thomas A.},
  year = {2016},
  month = apr,
  volume = {54},
  pages = {14--21},
  issn = {09253467},
  doi = {10.1016/j.optmat.2016.02.008},
  abstract = {We report high efficiency luminescence with a manganese-doped aluminum nitride red-emitting phosphor under 254 nm excitation, as well as its excellent lumen maintenance in fluorescent lamp conditions, making it a candidate replacement for the widely deployed europium-doped yttria red phosphor. Solid-state reaction of aluminum nitride powders with manganese metal at 1900 \textdegree C, 10 atm N2 in a reducing environment results in nitrogen deficiency, as revealed diffuse reflectance spectra. When these powders are subsequently annealed in flowing nitrogen at 1650 \textdegree C, higher nitrogen content is recovered, resulting in white powders. Silicon was added to samples as an oxygen getter to improve emission efficiency. NEXAFS spectra and DFT calculations indicate that the Mn dopant is divalent. From DFT calculations, the UV absorption band is proposed to be due to an aluminum vacancy coupled with oxygen impurity dopants, and Mn2+ is assumed to be closely associated with this site. In contrast with some previous reports, we find that the highest quantum efficiency with 254 nm excitation (Q.E. = 0.86 {$\pm$} 0.14) is obtained in aluminum nitride with a low manganese doping level of 0.06 mol.\%. The principal Mn2+ decay of 1.25 ms is assigned to non-interacting Mn sites, while additional components in the microsecond range appear with higher Mn doping, consistent with Mn clustering and resultant exchange coupling. Slower components are present in samples with low Mn doping, as well as strong afterglow, assigned to trapping on shallow traps followed by detrapping and subsequent trapping on Mn.},
  file = {/Users/shyue/Zotero/storage/24TRB2MZ/2016 - Cherepy et al. - Optical Materials.pdf},
  journal = {Optical Materials},
  keywords = {Aluminum nitride,Lighting phosphor,Manganese emission,Nitride phosphor,Red phosphor}
}

@article{chevrierChallengesNaionNegative2011,
  title = {Challenges for {{Na}}-Ion {{Negative Electrodes}}},
  author = {Chevrier, V. L. and Ceder, G.},
  year = {2011},
  volume = {158},
  pages = {A1011},
  issn = {00134651},
  doi = {10.1149/1.3607983},
  abstract = {Na-ion batteries have been proposed as candidates for replacing Li-ion batteries. In this paper we examine the viability of Na-ion negative electrode materials based on Na alloys or hard carbons in terms of volumetric energy density. Due to the increased size of the Na atom compared to the Li atom, Na alloys would lead to negative electrode materials with roughly half the volumetric energy density of their Li analogs. Volumetric energy densities obtainable with sodiated hard carbons would also be significantly less than those obtainable with lithiated graphite. These findings highlight the need of novel ideas for Na-ion negative electrodes},
  file = {/Users/shyue/Zotero/storage/4A5ZUCPU/2011 - Chevrier, Ceder - Journal of The Electrochemical Society.pdf;/Users/shyue/Zotero/storage/HXWEZXZW/2011 - Chevrier, Ceder - Journal of The Electrochemical Society(2).pdf},
  journal = {Journal of The Electrochemical Society},
  number = {9}
}

@article{chevrierFirstprinciplesStudyIron2013,
  title = {First-Principles Study of Iron Oxyfluorides and Lithiation of {{FeOF}}},
  author = {Chevrier, Vincent L. and Hautier, Geoffroy and Ong, Shyue Ping and Doe, Robert E. and Ceder, Gerbrand},
  year = {2013},
  month = mar,
  volume = {87},
  pages = {094118},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.87.094118},
  abstract = {First-principles studies of iron oxyfluorides in the FeF2 rutile framework (FeOxF2-x, 0 x 1) are performed using density functional theory (DFT) in the general gradient approximation (GGA) with a Hubbard U correction. Studies of O/F orderings reveal FeOF to be particularly stable compared to other FeOxF2-x (x = 1) structures, where FeF2-FeOF mixing is not energetically favored. The band gap of FeF2 is found to decrease as oxygen is substituted into its structure. The GGA + U electronic structure evolves from that of a Mott-Hubbard insulator (x = 0) to a charge transfer semiconductor (x = 1). Lithiation studies reveal that lithiation sites offering mixed O/F environments are the most stable. An insertion voltage plateau up to Li0.5FeOF on lithiation is found, in agreement with recent Li-ion battery experiments. The energetics of further lithiation with respect to conversion scenarios are discussed.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/ZFD26Q9T/2013 - Chevrier et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {9}
}

@article{chevrierHybridDensityFunctional2010,
  title = {Hybrid Density Functional Calculations of Redox Potentials and Formation Energies of Transition Metal Compounds},
  shorttitle = {Phys. {{Rev}}. {{B}}},
  author = {Chevrier, Vincent L. and Ong, Shyue Ping and Armiento, Rickard and Chan, Maria K. Y. and Ceder, Gerbrand},
  year = {2010},
  month = aug,
  volume = {82},
  pages = {075122},
  doi = {10.1103/PhysRevB.82.075122},
  abstract = {We compare the accuracy of conventional semilocal density functional theory (DFT), the DFT+U method, and the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional for structural parameters, redox reaction energies, and formation energies of transition metal compounds. Conventional DFT functionals significantly underestimate redox potentials for these compounds. Zhou et al. [Phys. Rev. B 70, 235121 (2004)] addressed this issue with DFT+U and a linear-response scheme for calculating U values. We show that the Li intercalation potentials of prominent Li-ion intercalation battery materials, such as the layered LixMO2 (M=Co and Ni), LixTiS2; olivine LixMPO4 (M=Mn, Fe, Co, and Ni); and spinel-like LixMn2O4, LixTi2O4, are also well reproduced by HSE06, due to the self-interaction error correction from the partial inclusion of Hartree-Fock exchange. For formation energies, HSE06 performs well for transition metal compounds, which typically are not well reproduced by conventional DFT functionals but does not significantly improve the results of nontransition metal oxides. Hence, we find that hybrid functionals provide a good alternative to DFT+U for transition metal applications when the large extra computational effort is compensated by the benefits of (i) avoiding species-specific adjustable parameters and (ii) a more universal treatment of the self-interaction error that is not exclusive to specific atomic orbital projections on selected ions.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/MPBNHYLZ/2010 - Chevrier et al. - Physical Review B.pdf;/Users/shyue/Zotero/storage/QIBQ73HU/2010 - Chevrier et al. - Physical Review B(2).pdf},
  journal = {Physical Review B},
  number = {7}
}

@article{chiangReplyCommentAliovalent2009,
  title = {Reply to {{Comment}} on "{{Aliovalent Substitutions}} in {{Olivine Lithium Iron Phosphate}} and {{Impact}} on {{Structure}} and {{Properties}}"},
  author = {Chiang, Yet-Ming and Meethong, Nonglak and Kao, Yu-Hua},
  year = {2009},
  pages = {NA--NA},
  issn = {1616301X},
  doi = {10.1002/adfm.200901771},
  file = {/Users/shyue/Zotero/storage/K8AT7U7Z/2009 - Chiang, Meethong, Kao - Advanced Functional Materials.pdf},
  journal = {Advanced Functional Materials}
}

@article{chiappeNanostructuralOrganizationIonic2007,
  title = {Nanostructural {{Organization}} of {{Ionic Liquids}}: {{Theoretical}} and {{Experimental Evidences}} of the {{Presence}} of {{Well Defined Local Structures}} in {{Ionic Liquids}}},
  author = {Chiappe, C},
  year = {2007},
  volume = {138},
  pages = {1035--1043},
  doi = {10.1007/s00706-007-0726-y},
  journal = {Monatshefte f\"ur Chemie/Chemical Monthly},
  keywords = {interionic interactions,ionic liquids,ionic net-}
}

@article{chienLiDistributionHeterogeneity2018,
  title = {Li {{Distribution Heterogeneity}} in {{Solid Electrolyte Li}} {\textsubscript{10}} {{GeP}} {\textsubscript{2}} {{S}} {\textsubscript{12}} upon {{Electrochemical Cycling Probed}} by {\textsuperscript{7}} {{Li MRI}}},
  author = {Chien, Po-Hsiu and Feng, Xuyong and Tang, Mingxue and Rosenberg, Jens T. and O'Neill, Sean and Zheng, Jin and Grant, Samuel C. and Hu, Yan-Yan},
  year = {2018},
  month = apr,
  volume = {9},
  pages = {1990--1998},
  issn = {1948-7185},
  doi = {10.1021/acs.jpclett.8b00240},
  abstract = {All-solid-state rechargeable batteries embody the promise for high energy density, increased stability, and improved safety. However, their success is impeded by high resistance for mass and charge transfer at electrode-electrolyte interfaces. Li deficiency has been proposed as a major culprit for interfacial resistance, yet experimental evidence is elusive due to the challenges associated with noninvasively probing the Li distribution in solid electrolytes. In this Letter, three-dimensional 7Li magnetic resonance imaging (MRI) is employed to examine Li distribution homogeneity in solid electrolyte Li10GeP2S12 within symmetric Li/Li10GeP2S12/ Li batteries. 7Li MRI and the derived histograms reveal Li depletion from the electrode- electrolyte interfaces and increased heterogeneity of Li distribution upon electrochemical cycling. Significant Li loss at interfaces is mitigated via facile modification with a poly(ethylene oxide)/bis(trifluoromethane)sulfonimide Li salt thin film. This study demonstrates a powerful tool for noninvasively monitoring the Li distribution at the interfaces and in the bulk of all-solidstate batteries as well as a convenient strategy for improving interfacial stability.},
  file = {/Users/shyue/Zotero/storage/NGQS7ZVH/Chien et al. - 2018 - Li Distribution Heterogeneity in Solid Electrolyte.pdf},
  journal = {The Journal of Physical Chemistry Letters},
  language = {en},
  number = {8}
}

@article{chienOriginHighIonic2016,
  title = {On the Origin of High Ionic Conductivity in {{Na}}-Doped {{SrSiO}} {\textsubscript{3}}},
  author = {Chien, Po-Hsiu and Jee, Youngseok and Huang, Chen and Dervi{\c s}o{\u g}lu, Riza and Hung, Ivan and Gan, Zhehong and Huang, Kevin and Hu, Yan-Yan},
  year = {2016},
  volume = {7},
  pages = {3667--3675},
  issn = {2041-6520, 2041-6539},
  doi = {10.1039/C5SC04270D},
  abstract = {Na               +               motion in an amorphous {$\beta$}-Na               2               Si               2               O               5               phase was identified to be responsible for the high ionic conductivity of Na-doped SrSiO               3               .                        ,                             Understanding the local structure and ion dynamics is at the heart of ion conductor research. This paper reports on high-resolution solid-state               29               Si,               23               Na, and               17               O NMR investigation of the structure, chemical composition, and ion dynamics of a newly discovered fast ion conductor, Na-doped SrSiO               3               , which exhibited a much higher ionic conductivity than most of current oxide ion conductors. Quantitative analyses reveal that with a small dose ({$<$}10 mol\%) of Na, the doped Na integrates into the SrSiO               3               structure to form Na               x               Sr               1-x               SiO               3-0.5x               , and with {$>$}10 mol\% Na doping, phase separation occurs, leading to the formation of an amorphous phase {$\beta$}-Na               2               Si               2               O               5               and a crystalline Sr-rich phase. Variable-temperature               23               Na and               17               O magic-angle-spinning NMR up to 618 \textdegree C have shown significant changes in Na ion dynamics at high temperatures but little oxide ion motion, suggesting that Na ions are responsible for the observed high ionic conductivity. In addition, {$\beta$}-Na               2               Si               2               O               5               starts to crystallize at temperatures higher than 480 \textdegree C with prolonged heating, resulting in reduction in Na               +               motion, and thus degradation of ionic conductivity. This study has contributed critical evidence to the understanding of ionic conduction in Na-doped SrSiO               3               and demonstrated that multinuclear high-resolution and high-temperature solid-state NMR is a uniquely useful tool for investigating ion conductors at their operating conditions.},
  file = {/Users/shyue/Zotero/storage/3EQPAM9L/Chien et al. - 2016 - On the origin of high ionic conductivity in Na-dop.pdf;/Users/shyue/Zotero/storage/QBLHQA8D/2016 - Chien et al. - Chemical Science.pdf},
  journal = {Chemical Science},
  language = {en},
  number = {6}
}

@article{chinnamBulkPhaseIonConduction2015,
  title = {Bulk-{{Phase Ion Conduction}} in {{Cocrystalline LiCl}}{$\cdot$} {{N}} , {{N}} -{{Dimethylformamide}}: {{A New Paradigm}} for {{Solid Electrolytes Based}} upon the {{Pearson Hard}}\textendash{{Soft Acid}}\textendash{{Base Concept}}},
  author = {Chinnam, Parameswara R. and Clymer, Rebecca N. and Jalil, Abdel Aziz and Wunder, Stephanie L. and Zdilla, Michael J.},
  year = {2015},
  month = aug,
  volume = {27},
  pages = {5479--5482},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b00940},
  file = {/Users/shyue/Zotero/storage/A7FN3CUA/2015 - Chinnam et al. - Chemistry of Materials(2).pdf;/Users/shyue/Zotero/storage/V8C765PT/2015 - Chinnam et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {16}
}

@article{chippindaleNewModificationNaCoPO1999,
  title = {A New Modification of {{NaCoPO}} 4 with the Zeolite {{ABW}} Structure},
  author = {Chippindale, a. M. and Cowley, a. R. and Chen, J. and Gao, Q. and Xu, R.},
  year = {1999},
  volume = {55},
  pages = {845--847},
  issn = {0108-2701},
  doi = {10.1107/S010827019900414X},
  file = {/Users/shyue/Zotero/storage/HUDE2FB7/1999 - Chippindale et al. - Acta Crystallographica Section C Crystal Structure Communications.pdf},
  journal = {Acta Crystallographica Section C Crystal Structure Communications},
  number = {6}
}

@article{chiritescuUltralowThermalConductivity2007,
  title = {Ultralow Thermal Conductivity in Disordered, Layered {{WSe2}} Crystals.},
  author = {Chiritescu, Catalin and Cahill, David G and Nguyen, Ngoc and Johnson, David and Bodapati, Arun and Keblinski, Pawel and Zschack, Paul},
  year = {2007},
  month = jan,
  volume = {315},
  pages = {351--3},
  issn = {1095-9203},
  doi = {10.1126/science.1136494},
  abstract = {The cross-plane thermal conductivity of thin films of WSe2 grown from alternating W and Se layers is as small as 0.05 watts per meter per degree kelvin at room temperature, 30 times smaller than the c-axis thermal conductivity of single-crystal WSe2 and a factor of 6 smaller than the predicted minimum thermal conductivity for this material. We attribute the ultralow thermal conductivity of these disordered, layered crystals to the localization of lattice vibrations induced by the random stacking of two-dimensional crystalline WSe2 sheets. Disordering of the layered structure by ion bombardment increases the thermal conductivity.},
  file = {/Users/shyue/Zotero/storage/IE5M2EXB/2007 - Chiritescu et al. - Science (New York, N.Y.).pdf},
  journal = {Science (New York, N.Y.)},
  number = {5810},
  pmid = {17170252}
}

@article{chmielaExactMolecularDynamics2018,
  title = {Towards Exact Molecular Dynamics Simulations with Machine-Learned Force Fields},
  author = {Chmiela, Stefan and Sauceda, Huziel E. and M{\"u}ller, Klaus-Robert and Tkatchenko, Alexandre},
  year = {2018},
  month = dec,
  volume = {9},
  issn = {2041-1723},
  doi = {10.1038/s41467-018-06169-2},
  file = {/Users/shyue/Zotero/storage/6XJBHM74/Chmiela et al. - 2018 - Towards exact molecular dynamics simulations with .pdf},
  journal = {Nature Communications},
  language = {en},
  number = {1}
}

@article{chmielaMachineLearningAccurate2017,
  title = {Machine Learning of Accurate Energy-Conserving Molecular Force Fields},
  author = {Chmiela, Stefan and Tkatchenko, Alexandre and Sauceda, Huziel E. and Poltavsky, Igor and Sch{\"u}tt, Kristof T. and M{\"u}ller, Klaus-Robert},
  year = {2017},
  month = may,
  volume = {3},
  pages = {e1603015},
  issn = {2375-2548},
  doi = {10.1126/sciadv.1603015},
  file = {/Users/shyue/Zotero/storage/U2M9UBRP/Chmiela et al. - 2017 - Machine learning of accurate energy-conserving mol.pdf},
  journal = {Science Advances},
  language = {en},
  number = {5}
}

@article{choAnnealingTemperatureEffectVarious2005,
  title = {Annealing-{{Temperature Effect}} on {{Various Cutoff}}-{{Voltage Electrochemical Performances}} in {{AlPO}}[Sub 4]-{{Nanoparticle}}-{{Coated LiCoO}}[Sub 2]},
  author = {Cho, Jaephil and Kim, Byoungsoo and Lee, Joon-Gon and Kim, Young-Woon and Park, Byungwoo},
  year = {2005},
  volume = {152},
  pages = {A32},
  issn = {00134651},
  doi = {10.1149/1.1825387},
  file = {/Users/shyue/Zotero/storage/HW3T4JSU/2005 - Cho et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {1}
}

@article{choControlAlPO4nanoparticleCoating2005,
  title = {Control of {{AlPO4}}-Nanoparticle Coating on {{LiCoO2}} by Using Water or Ethanol},
  author = {Cho, J and Lee, J and Kim, B and Kim, T and Kim, J and Park, B},
  year = {2005},
  month = jul,
  volume = {50},
  pages = {4182--4187},
  issn = {00134686},
  doi = {10.1016/j.electacta.2005.01.039},
  file = {/Users/shyue/Zotero/storage/QWEFCGCS/2005 - Cho et al. - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta},
  keywords = {alpo 4 nanoparticle,co dissolution,coating,crystallinity,li diffusivity},
  number = {20}
}

@article{choCorrelationAlPO4Nanoparticle2003,
  title = {Correlation between {{AlPO4}} Nanoparticle Coating Thickness on {{LiCoO2}} Cathode and Thermal Stability},
  author = {Cho, J},
  year = {2003},
  month = aug,
  volume = {48},
  pages = {2807--2811},
  issn = {00134686},
  doi = {10.1016/S0013-4686(03)00415-8},
  file = {/Users/shyue/Zotero/storage/3VILIMAY/2003 - Cho - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta},
  keywords = {coating thickness,licoo 2,overcharge,thermal stability},
  number = {19}
}

@article{choiAdsorbentMaterialsCarbon2009,
  title = {Adsorbent {{Materials}} for {{Carbon Dioxide Capture}} from {{Large Anthropogenic Point Sources}}},
  author = {Choi, Sunho and Drese, Jeffrey H and Jones, Christopher W},
  year = {2009},
  volume = {2},
  pages = {796--854},
  doi = {10.1002/cssc.200900036},
  file = {/Users/shyue/Zotero/storage/FMBSALJV/2009 - Choi, Drese, Jones - ChemSusChem.pdf},
  journal = {ChemSusChem}
}

@article{choiEffectNovelAmphipathic2011,
  title = {Effect of a Novel Amphipathic Ionic Liquid on Lithium Deposition in Gel Polymer Electrolytes},
  author = {Choi, Nam-Soon and Koo, Bonjae and Yeon, Jin-Tak and Lee, Kyu Tae and Kim, Dong-Won},
  year = {2011},
  month = aug,
  volume = {56},
  pages = {7249--7255},
  issn = {00134686},
  doi = {10.1016/j.electacta.2011.06.058},
  file = {/Users/shyue/Zotero/storage/NR7S8QT3/2011 - Choi et al. - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta},
  keywords = {dimeric ionic liquid,gel polymer electrolyte},
  number = {21}
}

@article{choiPromiseRealityPostlithiumion2016,
  title = {Promise and Reality of Post-Lithium-Ion Batteries with High Energy Densities},
  author = {Choi, Jang Wook and Aurbach, Doron},
  year = {2016},
  volume = {1},
  pages = {16013},
  issn = {2058-8437},
  doi = {10.1038/natrevmats.2016.13},
  abstract = {Energy density is the main property of rechargeable batteries that has driven the entire technology forward in past decades. Lithium-ion batteries (LIBs) now surpass other, previously competitive battery types (for example, lead\textendash acid and nickel metal hydride) but still require extensive further improvement to, in particular, extend the operation hours of mobile IT devices and the driving mileages of all-electric vehicles. In this Review, we present a critical overview of a wide range of post-LIB materials and systems that could have a pivotal role in meeting such demands. We divide battery systems into two categories: near-term and long-term technologies. To provide a realistic and balanced perspective, we describe the operating principles and remaining issues of each post-LIB technology, and also evaluate these materials under commercial cell configurations.},
  file = {/Users/shyue/Zotero/storage/EQRVBK8E/2016 - Choi, Aurbach - Nature Reviews Materials.pdf},
  journal = {Nature Reviews Materials},
  number = {4}
}

@article{choiStructureMethylammoniumLead2014,
  title = {Structure of {{Methylammonium Lead Iodide Within Mesoporous Titanium Dioxide}}: {{Active Material}} in {{High}}-{{Performance Perovskite Solar Cells}}},
  author = {Choi, Joshua J and Yang, Xiaohao and Norman, Zachariah M and Billinge, Simon J L and Owen, Jonathan S},
  year = {2014},
  month = jan,
  volume = {14},
  pages = {127--133},
  issn = {1530-6984},
  doi = {10.1021/nl403514x},
  journal = {Nano Letters},
  number = {1}
}

@article{choiUnderstandingPhysicalMetallurgy2018,
  title = {Understanding the Physical Metallurgy of the {{CoCrFeMnNi}} High-Entropy Alloy: An Atomistic Simulation Study},
  shorttitle = {Understanding the Physical Metallurgy of the {{CoCrFeMnNi}} High-Entropy Alloy},
  author = {Choi, Won-Mi and Jo, Yong Hee and Sohn, Seok Su and Lee, Sunghak and Lee, Byeong-Joo},
  year = {2018},
  month = dec,
  volume = {4},
  pages = {1},
  issn = {2057-3960},
  doi = {10.1038/s41524-017-0060-9},
  file = {/Users/shyue/Zotero/storage/A7ISSZVC/Choi et al. - 2018 - Understanding the physical metallurgy of the CoCrF.pdf},
  journal = {npj Computational Materials},
  language = {en},
  number = {1}
}

@book{cholletKeras2015,
  title = {Keras},
  author = {Chollet, Fran{\c c}ois and {Others}},
  year = {2015},
  publisher = {{GitHub}}
}

@article{choNovelLiCoOCathode2000,
  title = {Novel {{LiCoO}} 2 {{Cathode Material}} with {{Al}} 2 {{O}} 3 {{Coating}} for a {{Li Ion Cell}}},
  author = {Cho, Jaephil and Kim, Yong Jeong and Park, Byungwoo},
  year = {2000},
  month = dec,
  volume = {12},
  pages = {3788--3791},
  issn = {0897-4756},
  doi = {10.1021/cm000511k},
  file = {/Users/shyue/Zotero/storage/A94SE42B/2000 - Cho, Kim, Park - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {12}
}

@article{chookajornDesignStableNanocrystalline2012,
  title = {Design of {{Stable Nanocrystalline Alloys}}},
  author = {Chookajorn, T. and a. Murdoch, H. and a. Schuh, C.},
  year = {2012},
  month = aug,
  volume = {337},
  pages = {951--954},
  issn = {0036-8075},
  doi = {10.1126/science.1224737},
  abstract = {Nanostructured metals are generally unstable; their grains grow rapidly even at low temperatures, rendering them difficult to process and often unsuitable for usage. Alloying has been found to improve stability, but only in a few empirically discovered systems. We have developed a theoretical framework with which stable nanostructured alloys can be designed. A nanostructure stability map based on a thermodynamic model is applied to design stable nanostructured tungsten alloys. We identify a candidate alloy, W-Ti, and demonstrate substantially enhanced stability for the high-temperature, long-duration conditions amenable to powder-route production of bulk nanostructured tungsten. This nanostructured alloy adopts a heterogeneous chemical distribution that is anticipated by the present theoretical framework but unexpected on the basis of conventional bulk thermodynamics.},
  file = {/Users/shyue/Zotero/storage/7XL5ZY99/2012 - Chookajorn, Murdoch, Schuh - Science.pdf},
  journal = {Science},
  number = {6097}
}

@article{choOvercomingElectroluminescenceEfficiency2015,
  title = {Overcoming the Electroluminescence Efficiency Limitations of Perovskite Light-Emitting Diodes},
  author = {Cho, Himchan and Jeong, S.-H. and Park, M.-H. and Kim, Y.-H. and Wolf, Christoph and Lee, C.-L. and Heo, Jin Hyuck and Sadhanala, Aditya and Myoung, Nosoung and Yoo, Seunghyup and Im, Sang Hyuk and Friend, Richard H and Lee, T.-W.},
  year = {2015},
  month = dec,
  volume = {350},
  pages = {1222--1225},
  issn = {0036-8075},
  doi = {10.1126/science.aad1818},
  file = {/Users/shyue/Zotero/storage/CUNZGXT2/2015 - Cho et al. - Science.pdf},
  journal = {Science},
  number = {6265},
  pmid = {25246403}
}

@article{choudhurySituCrystallizationLowMelting2005,
  title = {In Situ {{Crystallization}} of {{Low}}-{{Melting Ionic Liquids}}},
  author = {Choudhury, Angshuman R. and Winterton, Neil and Steiner, Alexander and CooperAnd, Andrew I. and Johnson, Kathleen A.},
  year = {2005},
  volume = {127},
  pages = {16792--16793},
  file = {/Users/shyue/Zotero/storage/W327V5TK/2005 - Choudhury et al. - Journal of American Chemical Society.pdf},
  journal = {Journal of American Chemical Society},
  number = {2}
}

@article{christensenCriticalReviewLi2012,
  title = {A {{Critical Review}} of {{Li}}/{{Air Batteries}}},
  author = {Christensen, Jake and Albertus, Paul and {Sanchez-Carrera}, Roel S. and Lohmann, Timm and Kozinsky, Boris and Liedtke, Ralf and Ahmed, Jasim and Kojic, Aleksandar},
  year = {2012},
  volume = {159},
  pages = {R1},
  issn = {00134651},
  doi = {10.1149/2.086202jes},
  abstract = {Lithium/air batteries, based on their high theoretical specific energy, are an extremely attractive technology for electrical energy storage that could make long-range electric vehicles widely affordable. However, the impact of this technology has so far fallen short of its potential due to several daunting challenges. In nonaqueous Li/air cells, reversible chemistry with a high current efficiency over several cycles has not yet been established, and the deposition of an electrically resistive discharge product appears to limit the capacity. Aqueous cells require water-stable lithium-protection membranes that tend to be thick, heavy, and highly resistive. Both types of cell suffer from poor oxygen redox kinetics at the positive electrode and deleterious volume and morphology changes at the negative electrode. Closed Li/air systems that include oxygen storage are much larger and heavier than open systems, but so far oxygen- and OH--selective membranes are not effective in preventing contamination of cells. In this review we discuss the most critical challenges to developing robust, high-energy Li/air batteries and suggest future research directions to understand and overcome these challenges.We predict that Li/air batteries will primarily remain a research topic for the next several years. However, if the fundamental challenges can be met, the Li/air battery has the potential to significantly surpass the energy storage capability of today's Li-ion batteries.},
  file = {/Users/shyue/Zotero/storage/RC32WYM4/2012 - Christensen et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {2}
}

@book{christianLithiumBatteryContaining2007,
  title = {Lithium Battery Containing Bismuth Metal Oxide},
  author = {Christian, P. A. and Eylem, C. and Nanjundaswamy, K. S. and Zhang, F. and Wang, X.},
  year = {2007},
  month = nov,
  number = {7300722}
}

@book{christianPrimaryAlkalineBattery2011,
  title = {Primary {{Alkaline Battery}}},
  author = {Christian, P. A. and Wang, Y. and Iltchev, N. K. and Nanjundaswamy, K. S. and Nelson, J. A. and Zhang, F.},
  year = {2011}
}

@article{christiansenSilicoLabelingPredicting2018,
  title = {In {{Silico Labeling}}: {{Predicting Fluorescent Labels}} in {{Unlabeled Images}}},
  author = {Christiansen, Eric M. and Yang, Samuel J. and Ando, D. Michael and Javaherian, Ashkan and Skibinski, Gaia and Lipnick, Scott and Mount, Elliot and O'Neil, Alison and Shah, Kevan and Lee, Alicia K. and Goyal, Piyush and Fedus, William and Poplin, Ryan and Esteva, Andre and Berndl, Marc and Rubin, Lee L. and Nelson, Philip and Finkbeiner, Steven},
  year = {2018},
  volume = {173},
  pages = {792--803.e19},
  issn = {10974172},
  doi = {10.1016/j.cell.2018.03.040},
  abstract = {Microscopy is a central method in life sciences. Many popular methods, such as antibody labeling, are used to add physical fluorescent labels to specific cellular constituents. However, these approaches have significant drawbacks, including inconsistency; limitations in the number of simultaneous labels because of spectral overlap; and necessary perturbations of the experiment, such as fixing the cells, to generate the measurement. Here, we show that a computational machine-learning approach, which we call ``in silico labeling'' (ISL), reliably predicts some fluorescent labels from transmitted-light images of unlabeled fixed or live biological samples. ISL predicts a range of labels, such as those for nuclei, cell type (e.g., neural), and cell state (e.g., cell death). Because prediction happens in silico, the method is consistent, is not limited by spectral overlap, and does not disturb the experiment. ISL generates biological measurements that would otherwise be problematic or impossible to acquire. In silico labeling, a machine-learning approach, reliably infers fluorescent measurements from transmitted-light images of unlabeled fixed or live biological samples.},
  file = {/Users/shyue/Zotero/storage/IBM7PME7/2018 - Christiansen et al. - Cell.pdf},
  journal = {Cell},
  keywords = {cancer,computer vision,deep learning,machine learning,microscopy,neuroscience,stem cells},
  number = {3},
  pmid = {29656897}
}

@article{christovAdiabaticPolaronTheory1982,
  title = {Adiabatic Polaron Theory of Electron Hopping in Crystals: {{A}} Reaction-Rate Approach},
  shorttitle = {Phys. {{Rev}}. {{B}}},
  author = {Christov, S.},
  year = {1982},
  month = dec,
  volume = {26},
  pages = {6918--6935},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.26.6918},
  abstract = {The paper presents an application of reaction-rate theory to nonradiative electron transitions in polar crystals based on a "two-site" model. For this purpose localized electronic states are described by using the adiabatic approximation. Both "large" polarons in ionic crystals and "small" polarons in molecular crystals are considered from a unified point of view. By assuming a single frequency of the lattice vibrations (Einstein model) one can calculate the transition probability for both the limits of adiabatic and nonadiabatic electron transfer as well as for the whole intermediate range. The relevant expressions, earlier derived in treating electron transfer in solution, are reviewed and discussed in order to give a justification of their application to polaron hopping in crystals. In a similar way, a review is made of the reaction-rate approach to electron transfer to obtain the appropriate rate equations for the low- and high-temperature limits and the intermediate temperature range as well. New expressions for the polaron-hopping rate are also derived. The conditions of its validity are discussed. This paper provides an essentially new approach to nonradiative electron transfer in polar crystals. It permits one to overcome the limitations of the usual methods, such as the multiphonon approach, entirely based on time-dependent perturbation theory and/or the Franck-Condon approximation which restrict their applicability only to nonadiabatic polaron hopping. The reaction-rate treatment exactly reproduces the results of the more rigorous multiphonon theory of nonadiabatic transitions. Moreover, it yields correct rate expressions for adiabatic transitions, in particular, in the high-temperature range, in which the classical occurrence-probability approach greatly overestimates the activation energy. Some problems concerning the Einstein one-frequency oscillator model assumed and the irreversibility of the electron transfer are discussed with some details from standpoint of both reaction-rate theory and multiphonon theory. The advantages of the reaction-rate approach are emphasized.},
  file = {/Users/shyue/Zotero/storage/HVUM5EKL/1982 - Christov - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {12}
}

@incollection{chuBatteryElectrodesElectrolytes2018,
  title = {Battery {{Electrodes}}, {{Electrolytes}}, and {{Their Interfaces}}},
  booktitle = {Handbook of {{Materials Modeling}}},
  author = {Chu, Iek-heng and Zhang, Minghao and Ong, Shyue Ping and Meng, Ying Shirley},
  year = {2018},
  pages = {1--24},
  publisher = {{Springer International Publishing}},
  address = {{Cham}},
  doi = {10.1007/978-3-319-50257-1_96-1},
  abstract = {In recent years, first-principles modeling techniques have made tremendous advances. This allows researchers to estimate the various properties of materials and provide invaluable insights into the physical processes from a microscopic perspective, which cannot directly be assessable by experiments. With the continuing increasing computation powers, first-principles methods are expected to play a more important role in materials design. This chapter aims to serve as a battery-related computation handbook for general readers who may be new to first-principles calculations. Specifically, this chapter will introduce the well-established ab initio modeling methods widely used in battery-related studies from both the thermodynamic and kinetics aspects. The thermodynamic approaches that will be discussed include the computations of equilibrium voltage and voltage profiles, electronic structure, and stability analyses. The kinetics approaches will cover common methods for ionic diffusion studies: transition state theory and nudged elastic band method and ab initio molecular dynamics. This is followed by the conclusion and outlook.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/GIL4QTNA/2018 - Chu et al. - Handbook of Materials Modeling.pdf},
  isbn = {978-3-319-50257-1},
  keywords = {corresponding}
}

@article{chuehHighfluxSolardrivenThermochemical2010,
  title = {High-Flux Solar-Driven Thermochemical Dissociation of {{CO2}} and {{H2O}} Using Nonstoichiometric Ceria.},
  author = {Chueh, William C and Falter, Christoph and Abbott, Mandy and Scipio, Danien and Furler, Philipp and Haile, Sossina M and Steinfeld, Aldo},
  year = {2010},
  month = dec,
  volume = {330},
  pages = {1797--801},
  issn = {1095-9203},
  doi = {10.1126/science.1197834},
  abstract = {Because solar energy is available in large excess relative to current rates of energy consumption, effective conversion of this renewable yet intermittent resource into a transportable and dispatchable chemical fuel may ensure the goal of a sustainable energy future. However, low conversion efficiencies, particularly with CO(2) reduction, as well as utilization of precious materials have limited the practical generation of solar fuels. By using a solar cavity-receiver reactor, we combined the oxygen uptake and release capacity of cerium oxide and facile catalysis at elevated temperatures to thermochemically dissociate CO(2) and H(2)O, yielding CO and H(2), respectively. Stable and rapid generation of fuel was demonstrated over 500 cycles. Solar-to-fuel efficiencies of 0.7 to 0.8\% were achieved and shown to be largely limited by the system scale and design rather than by chemistry.},
  file = {/Users/shyue/Zotero/storage/VR2DF2W3/2010 - Chueh et al. - Science (New York, N.Y.).pdf},
  journal = {Science (New York, N.Y.)},
  number = {6012},
  pmid = {21205663}
}

@article{chuevMolecularModelsSolvation2003,
  title = {Molecular Models of Solvation in Polar Liquids},
  author = {Chuev, GN and Basilevsky, MV},
  year = {2003},
  volume = {72},
  pages = {735--757},
  file = {/Users/shyue/Zotero/storage/YDSGXNKD/2003 - Chuev, Basilevsky - Russian Chemical Reviews.pdf},
  journal = {Russian Chemical Reviews},
  number = {9}
}

@article{chuInsightsPerformanceLimits2016,
  title = {Insights into the {{Performance Limits}} of the {{Li7P3S11 Superionic Conductor}}: {{A Combined First}}-{{Principles}} and {{Experimental Study}}},
  author = {Chu, Iek-Heng and Nguyen, Han and Hy, Sunny and Lin, Yuh-Chieh and Wang, Zhenbin and Xu, Zihan and Deng, Zhi and Meng, Ying Shirley and Ong, Shyue Ping},
  year = {2016},
  month = mar,
  volume = {8},
  pages = {7843--7853},
  issn = {1944-8244},
  doi = {10.1021/acsami.6b00833},
  abstract = {The Li7P3S11 glass-ceramic is a promising superionic conductor electrolyte (SCE) with an extremely high Li + conductivity that exceeds that of even traditional organic electrolytes. In this work, we present a combined computational and experimental investigation of the material performance limitations in terms of its phase and electro- chemical stability, and Li+ conductivity. We find that Li7P3S11 is metastable at 0 K but becomes stable at above 630 K ({$\sim$}360 \textdegree C) when vibrational entropy contributions are accounted for, in agreement with differential scanning calorimetry measurements. Both scanning electron microscopy and the calculated Wulff shape show that Li7P3S11 tends to form relatively isotropic crystals. In terms of electrochemical stability, first-principles calculations predict that, unlike the LiCoO2 cathode, the olivine LiFePO4 and spinel LiMn2O4 cathodes are likely to form stable passivation interfaces with the Li7P3S11 SCE. This finding underscores the importance of considering multicomponent integration in developing an all-solid-state architecture. To probe the fundamental limit of its bulk Li+ conductivity, a comparison of conventional cold-press sintered versus spark-plasma sintering (SPS) Li7P3S11 was done in conjunction with ab initio molecular dynamics (AIMD) simulations. Though the measured diffusion activation barriers are in excellent agreement, the AIMD- predicted room-temperature Li+ conductivity of 57 mS cm-1 is much higher than the experimental values. The optimized SPS sample exhibits a room-temperature Li+ conductivity of 11.6 mS cm-, significantly higher than that of the cold-pressed sample (1.3 mS cm-1) due to the reduction of grain boundary resistance by densification. We conclude that grain boundary conductivity is limiting the overall Li+ conductivity in Li7P3S11, and further optimization of overall conductivities should be possible. Finally, we show that Li+ motions in this material are highly collective, and the flexing of the P2S7 ditetrahedra facilitates fast Li+ diffusion.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/SI8BAZP9/Chu et al. - 2016 - Insights into the Performance Limits of the Li7P3S.pdf},
  journal = {ACS Applied Materials \& Interfaces},
  keywords = {corresponding},
  number = {12}
}

@article{chungElectronicallyConductivePhosphoolivines2002,
  title = {Electronically Conductive Phospho-Olivines as Lithium Storage Electrodes.},
  author = {Chung, Sung-Yoon and Bloking, Jason T and Chiang, Yet-Ming},
  year = {2002},
  month = oct,
  volume = {1},
  pages = {123--8},
  issn = {1476-1122},
  doi = {10.1038/nmat732},
  abstract = {Lithium transition metal phosphates have become of great interest as storage cathodes for rechargeable lithium batteries because of their high energy density, low raw materials cost, environmental friendliness and safety. Their key limitation has been extremely low electronic conductivity, until now believed to be intrinsic to this family of compounds. Here we show that controlled cation non-stoichiometry combined with solid-solution doping by metals supervalent to Li+ increases the electronic conductivity of LiFePO4 by a factor of approximately 10(8). The resulting materials show near-theoretical energy density at low charge/discharge rates, and retain significant capacity with little polarization at rates as high as 6,000 mA x g(-1). In a conventional cell design, they may allow development of lithium batteries with the highest power density yet.},
  file = {/Users/shyue/Zotero/storage/25WI5AGS/2002 - Chung, Bloking, Chiang - Nature materials(3).pdf;/Users/shyue/Zotero/storage/LL4WS4EK/2002 - Chung, Bloking, Chiang - Nature materials(2).pdf},
  journal = {Nature materials},
  keywords = {Electric Capacitance,Electric Conductivity,Electric Power Supplies,Electrochemistry,Electrochemistry: methods,Electrodes,Iron,Iron Compounds,Iron Compounds: chemistry,Iron: chemistry,Lithium,Lithium: chemistry,Magnesium Compounds,Magnesium Compounds: chemistry,Materials Testing,Materials Testing: methods,Metals,Metals: chemistry,Models,Molecular,Phosphates,Phosphates: chemistry,Sensitivity and Specificity,Silicates,Silicates: chemistry},
  number = {2},
  pmid = {12618828}
}

@article{chungOpticalPropertiesCrystal2003,
  title = {Optical {{Properties}} and {{Crystal Structure}} of {{Eu}} 3 + -{{Doped Y}} 2 {{O}} 3 {{Crystals Prepared}} under {{Different Conditions}} and with {{Different Methods}}},
  author = {Chung, Yonghwa and Park, Seongtae and Lee, Yong-ill},
  year = {2003},
  volume = {42},
  pages = {543--548},
  file = {/Users/shyue/Zotero/storage/LMESCF5Q/2003 - Chung, Park, Lee - Journal of the Korean Physical Society.pdf},
  journal = {Journal of the Korean Physical Society},
  keywords = {decay time,eu 3,fluorescence spectrum,ion,rise time,y 2 o 3},
  number = {4}
}

@article{chungOriginGraphiteExfoliation2000,
  title = {Origin of {{Graphite Exfoliation}}},
  author = {Chung, Geun-chang and Kim, Hyung-jin and Yu, Seung-il and Jun, Song-hui and Choi, Jong-wook and Kim, Myung-hwan},
  year = {2000},
  volume = {147},
  pages = {4391--4398},
  file = {/Users/shyue/Zotero/storage/9XZR8P29/2000 - Chung et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {12}
}

@article{chuPredictingVolumesCrystals2018,
  title = {Predicting the Volumes of Crystals},
  author = {Chu, Iek-heng and Roychowdhury, Sayan and Han, Daehui and Jain, Anubhav and Ong, Shyue Ping},
  year = {2018},
  month = apr,
  volume = {146},
  pages = {184--192},
  issn = {09270256},
  doi = {10.1016/j.commatsci.2018.01.040},
  abstract = {New crystal structures are frequently derived by performing ionic substitutions on known crystal structures. These derived structures are then used in further experimental analysis, or as the initial guess for structural optimization in electronic structure calculations, both of which usually require a reasonable guess of the lattice parameters. In this work, we propose two lattice prediction schemes to improve the initial guess of a candidate crystal structure. The first scheme relies on a one-to-one mapping of species in the candidate crystal structure to a known crystal structure, while the second scheme relies on data-mined minimum atom pair distances to predict the crystal volume of the candidate crystal structure and does not require a reference structure. We demonstrate that the two schemes can effectively predict the volumes within mean absolute errors (MAE) as low as 3.8\% and 8.2\%. We also discuss the various factors that may impact the performance of the schemes. Implementations for both schemes are available in the open-source pymatgen software.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/98DIBGIK/2018 - Chu et al. - Computational Materials Science(2).pdf},
  journal = {Computational Materials Science},
  keywords = {corresponding}
}

@article{chuRoomTemperatureAllsolidstateRechargeable2016,
  title = {Room-{{Temperature All}}-Solid-State {{Rechargeable Sodium}}-Ion {{Batteries}} with a {{Cl}}-Doped {{Na3PS4 Superionic Conductor}}},
  author = {Chu, Iek-Heng and Kompella, Christopher S. and Nguyen, Han and Zhu, Zhuoying and Hy, Sunny and Deng, Zhi and Meng, Ying Shirley and Ong, Shyue Ping},
  year = {2016},
  month = dec,
  volume = {6},
  pages = {33733},
  issn = {2045-2322},
  doi = {10.1038/srep33733},
  abstract = {All-solid-state sodium-ion batteries are promising candidates for large-scale energy storage applications. The key enabler for an all-solid-state architecture is a sodium solid electrolyte that exhibits high Na+ conductivity at ambient temperatures, as well as excellent phase and electrochemical stability. In this work, we present a first-principles-guided discovery and synthesis of a novel Cl-doped tetragonal Na3PS4 (t-Na3-xPS4-xClx) solid electrolyte with a room-temperature Na + conductivity exceeding 1 mS cm-1 . We demonstrate that an all-solid-state TiS2/t-Na3-xPS4-xClx/Na cell utilizing this solid electrolyte can be cycled at room-temperature at a rate of C/10 with a capacity of about 80 mAh g-1 over 10 cycles. We provide evidence from density functional theory calculations that this excellent electrochemical performance is not only due to the high Na+ conductivity of the solid electrolyte, but also due to the effect that ``salting'' Na3PS4 has on the formation of an electronically insulating, ionically conducting solid electrolyte interphase.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/WZU4KJT6/2016 - Chu et al. - Scientific Reports.pdf},
  journal = {Scientific Reports},
  keywords = {corresponding},
  number = {1}
}

@article{cizekCorrelationProblemAtomic1966,
  title = {On the {{Correlation Problem}} in {{Atomic}} and {{Molecular Systems}}. {{Calculation}} of {{Wavefunction Components}} in {{Ursell}}-{{Type Expansion Using Quantum}}-{{Field Theoretical Methods}}},
  author = {{\v C}{\'i}{\v z}ek, Ji{\v r}{\'i}},
  year = {1966},
  volume = {45},
  pages = {4256},
  doi = {doi:10.1063/1.1727484},
  journal = {Journal of Chemical Physics},
  number = {11}
}

@article{clementStructurallyStableMgdoped2016,
  title = {Structurally {{Stable Mg}}-Doped {{P2}}-{{Na}} 2/3 {{Mn}} 1-y {{Mg}} y {{O}} 2 {{Sodium}}-Ion {{Battery Cathodes}} with {{High Rate Performance}}: {{Insights}} from {{Electrochemical}}, {{NMR}} and {{Diffraction Studies}}},
  author = {Cl{\'e}ment, Rapha{\"e}le and Billaud, Juliette and Armstrong, Robert and Singh, Gurpreet and Rojo, Te{\'o}filo and Bruce, Peter G. and Grey, Clare P.},
  year = {2016},
  issn = {1754-5692},
  doi = {10.1039/C6EE01750A},
  abstract = {Sodium-ion batteries are a more sustainable alternative to the existing lithium-ion technology and could alleviate some of the stress on the global lithium market as a result of the growing electric car and portable electronics industries. Fundamental research focused on understanding the structural and electronic processes occurring on electrochemical cycling is key to devising rechargeable batteries with improved performance. We present an in-depth investigation of the effect of Mg doping on the electrochemical performance and structural stability of Na2/3MnO2 with a P2 layer stacking by comparing three compositions: Na2/3Mn1-yMgyO2 (y = 0.0, 0.05, 0.1). We show that Mg substitution leads to smoother electrochemistry, with fewer distinct electrochemical processes, improved rate performance and better capacity retention. These observations are attributed to the more gradual structural changes upon charge and discharge, as observed with synchrotron, powder X-ray, and neutron diffraction. Mg doping reduces the number of Mn3+ Jahn-Teller centers and delays the high voltage phase transition occurring in P2-Na2/3MnO2. The local structure is investigated using 23Na solid-state nuclear magnetic resonance (ssNMR) spectroscopy. The ssNMR data provide direct evidence for fewer oxygen layer shearing events, leading to a stabilized P2 phase, and an enhanced Na-ion mobility up to 3.8 V vs. Na+/Na upon Mg doping. The 5\% Mg-doped phase exhibits one of the best rate performances reported to date for sodium-ion cathodes with a P2 structure, with a reversible capacity of 106 mAhg-1 at the very high discharge rate of 5000 mAg-1. In addition, its structure is highly reversible and stable cycling is obtained between 1.5 and 4.0 V vs. Na+/Na, with a capacity of approximately 140 mAhg-1 retained after 50 cycles at a rate of 1000 mAg-1.},
  journal = {Energy Environ. Sci.}
}

@article{clouetExcessSolventPrecipitates2018,
  title = {Excess Solvent in Precipitates},
  author = {Clouet, Emmanuel},
  year = {2018},
  month = nov,
  pages = {5--6},
  issn = {1476-1122},
  doi = {10.1038/s41563-018-0224-0},
  file = {/Users/shyue/Zotero/storage/IBT3VP2A/2018 - Clouet - Nature Materials.pdf},
  journal = {Nature Materials}
}

@article{cococcioniElectronicenthalpyFunctionalFinite2005,
  title = {Electronic-Enthalpy Functional for Finite Systems under Pressure},
  author = {Cococcioni, M and Mauri, F and Ceder, Gerbrand and Marzari, N},
  year = {2005},
  volume = {145501},
  pages = {145501},
  doi = {10.1103/PhysRevLett.94.145501},
  file = {/Users/shyue/Zotero/storage/YJ6JRKYT/2005 - Cococcioni et al. - Physical review letters.pdf},
  journal = {Physical review letters},
  number = {April}
}

@article{cococcioniLinearResponseApproach2005,
  title = {Linear Response Approach to the Calculation of the Effective Interaction Parameters in the {{LDA}}+{{U}} Method},
  author = {Cococcioni, Matteo and {de Gironcoli}, Stefano},
  year = {2005},
  month = jan,
  volume = {71},
  pages = {035105},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.71.035105},
  file = {/Users/shyue/Zotero/storage/7GACXCSV/2005 - Cococcioni, de Gironcoli - Physical Review B.pdf},
  journal = {Physical Review B}
}

@article{coeyDonorImpurityBand2005,
  title = {Donor Impurity Band Exchange in Dilute Ferromagnetic Oxides.},
  shorttitle = {Nat {{Mater}}},
  author = {Coey, J M D and Venkatesan, M and Fitzgerald, C B},
  year = {2005},
  month = feb,
  volume = {4},
  pages = {173--9},
  issn = {1476-1122},
  doi = {10.1038/nmat1310},
  abstract = {Dilute ferromagnetic oxides having Curie temperatures far in excess of 300 K and exceptionally large ordered moments per transition-metal cation challenge our understanding of magnetism in solids. These materials are high-k dielectrics with degenerate or thermally activated n-type semiconductivity. Conventional super-exchange or double-exchange interactions cannot produce long-range magnetic order at concentrations of magnetic cations of a few percent. We propose that ferromagnetic exchange here, and in dilute ferromagnetic nitrides, is mediated by shallow donor electrons that form bound magnetic polarons, which overlap to create a spin-split impurity band. The Curie temperature in the mean-field approximation varies as (xdelta)(1/2) where x and delta are the concentrations of magnetic cations and donors, respectively. High Curie temperatures arise only when empty minority-spin or majority-spin d states lie at the Fermi level in the impurity band. The magnetic phase diagram includes regions of semiconducting and metallic ferromagnetism, cluster paramagnetism, spin glass and canted antiferromagnetism.},
  file = {/Users/shyue/Zotero/storage/CK3KY7ZA/2005 - Coey, Venkatesan, Fitzgerald - Nature materials.pdf},
  journal = {Nature materials},
  number = {2},
  pmid = {15654343}
}

@article{cohenFractionalChargePerspective2008,
  title = {Fractional Charge Perspective on the Band Gap in Density-Functional Theory},
  author = {Cohen, Aron and {Mori-S{\'a}nchez}, Paula and Yang, Weitao},
  year = {2008},
  month = mar,
  volume = {77},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.77.115123},
  journal = {Physical Review B},
  keywords = {dft band gap underestimation},
  number = {11}
}

@article{cohenInsightsCurrentLimitations2008,
  title = {Insights into {{Current Limitations}} of {{Density Functional Theory}}},
  author = {Cohen, Aron J and {P. Mori-S{\'a}nchez}, W Yang and {Mori-S{\'a}nchez}, Paula and Yang, Weitao},
  year = {2008},
  volume = {321},
  pages = {792--4},
  issn = {1095-9203},
  doi = {10.1126/science.1158722},
  abstract = {Density functional theory of electronic structure is widely and successfully applied in simulations throughout engineering and sciences. However, for many predicted properties, there are spectacular failures that can be traced to the delocalization error and static correlation error of commonly used approximations. These errors can be characterized and understood through the perspective of fractional charges and fractional spins introduced recently. Reducing these errors will open new frontiers for applications of density functional theory.},
  journal = {Science},
  number = {5890},
  pmid = {18687952}
}

@article{cohenQuasiTwodimensionalPerovskite2016,
  title = {Quasi Two-Dimensional Perovskite Based Solar Cells: High Efficiency and High Open Circuit Voltage},
  author = {Cohen, Bat-el and Wierzbowska, Ma{\textbackslash}lgorzata and Etgar, Lioz},
  year = {2016},
  volume = {accepted},
  journal = {Advanced Functional Materials2}
}

@article{colbowStructureElectrochemistrySpinel1989,
  title = {Structure and Electrochemistry of the Spinel Oxides {{LiTi2O4}} and {{LiTiO4}}},
  author = {Colbow, K.M. and Dahn, J.R. and Haering, R.R.},
  year = {1989},
  month = may,
  volume = {26},
  pages = {397--402},
  issn = {03787753},
  doi = {10.1016/0378-7753(89)80152-1},
  abstract = {LiTi2O4 is metallic, has the cubic spinel structure and is known to react with one further lithium atom to form Li2Ti2O4. We find that the related spinel LiTiO4, which is electrically insulating, also reacts reversibly with one lithium atom. Both Li/LiTi2O4 and Li/LiTiO4 cells cycle reversibly with little capacity loss for over 100 cycles, but have subtle differences in their voltage profiles. We interpret the differences in cell behaviour using arguments based on the band structure of Li1+xTi2-xO4},
  file = {/Users/shyue/Zotero/storage/KZB92WAU/1989 - Colbow, Dahn, Haering - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  number = {3-4}
}

@article{colinNovelLayeredTitanoniobate2006,
  title = {A Novel Layered Titanoniobate {{LiTiNbO5}}: {{Topotactic}} Synthesis and Electrochemistry versus Lithium},
  author = {Colin, J. F. and Pralong, V. and Caignaert, V. and Hervieu, M. and Raveau, B.},
  year = {2006},
  volume = {45},
  pages = {7217--7223},
  issn = {00201669},
  doi = {10.1021/ic060801o},
  abstract = {A new layered titanoniobate, LiTiNbO5, an n = 2 member of the A(x)M(2n)O(4n+2) family, has been synthesized using a molten salt reaction between HTiNbO5 and an eutectic "LiOH/LiNO3". This compound crystallizes in the P2(1)/m space group with a = 6.41 A, b = 3.77 A, c = 8.08 A, and beta = 92 degrees . It exhibits |TiNbO5|(infinity) layers similar to HTiNbO5, but differs from the latter by a "parallel configuration" of its |TiNbO6|(infinity) ribbons between the two successive layers. The topotactic character of the reaction suggests that exfoliation plays a prominent role in the synthesis of this new form. This new phase intercalates reversibly 0.8 lithium through a first-order transformation leading to a capacity of 94 mAh/g at a potential of 1.67 V vs Li/Li+.},
  file = {/Users/shyue/Zotero/storage/758ATU5Z/2006 - Colin et al. - Inorganic Chemistry.pdf},
  journal = {Inorganic Chemistry},
  number = {18},
  pmid = {16933922}
}

@article{collinsAcceleratedDiscoveryTwo2017,
  title = {Accelerated Discovery of Two Crystal Structure Types in a Complex Inorganic Phase Field},
  author = {Collins, C. and Dyer, M. S. and Pitcher, M. J. and Whitehead, G. F. S. and Zanella, M. and Mandal, P. and Claridge, J. B. and Darling, G. R. and Rosseinsky, M. J.},
  year = {2017},
  month = jun,
  volume = {546},
  pages = {280--284},
  issn = {0028-0836},
  doi = {10.1038/nature22374},
  abstract = {The discovery of new materials is hampered by the lack of efficient approaches to the exploration of both the large number of possible elemental compositions for such materials, and of the candidate structures at each composition 1 . For example, the discovery of inorganic extended solid structures has relied on knowledge of crystal chemistry coupled with time-consuming materials synthesis with systematically varied elemental ratios 2,3 . Computational methods have been developed to guide synthesis by predicting structures at specific compositions 4\textendash 6 and predicting compositions for known crystal structures 7,8 , with notable successes 9,10 . However, the challenge of finding qualitatively new, experimentally realizable compounds, with crystal structures where the unit cell and the atom positions within it differ from known structures, remains for compositionally complex systems. Many valuable properties arise from substitution into known crystal structures, but materials discovery using this approach alone risks both missing best-in-class performance and attempting design with incomplete knowledge 8,11 . Here we report the experimental discovery of two structure types by computational identification of the region of a complex inorganic phase field that contains them. This is achieved by computing probe structures that capture the chemical and structural diversity of the system and whose energies can be ranked against combinations of currently known materials. Subsequent experimental exploration of the lowest-energy regions of the computed phase diagram affords two materials with previously unreported crystal structures featuring unusual structural motifs. This approach will accelerate the systematic discovery of new materials in complex compositional spaces by efficiently guiding synthesis and enhancing the predictive power of the computational tools through expansion of the knowledge base underpinning them.},
  file = {/Users/shyue/Zotero/storage/YM6DCNQA/2017 - Collins et al. - Nature.pdf},
  journal = {Nature},
  number = {7657}
}

@article{companyStartingGs1981,
  title = {O Starting p h a s e i o {{Gs}} l},
  author = {Company, North-holland Publishing},
  year = {1981},
  volume = {4},
  pages = {165--169},
  file = {/Users/shyue/Zotero/storage/YP75LPER/1981 - Company - Unknown.pdf}
}

@misc{CondaforgeCommunityDriven,
  title = {Conda-Forge | Community Driven Packaging for Conda},
  file = {/Users/shyue/Zotero/storage/FGCPISTI/conda-forge.org.html},
  howpublished = {https://conda-forge.org/}
}

@techreport{consultingEnergySavingsForecast2016,
  title = {Energy {{Savings Forecast}} of {{Solid}}-{{State Lighting}} in {{General Illumination Applications}}},
  author = {Consulting, Navigant},
  year = {2016},
  pages = {102},
  number = {August}
}

@book{coorsElectrochemicalCellComprising2012,
  title = {Electrochemical Cell Comprising Ionically Conductive Membrane and Porous Multiphase Electrode},
  author = {Coors, W G and Gordon, J H and Menzer, S G},
  year = {2012},
  publisher = {{Google Patents}},
  file = {/Users/shyue/Zotero/storage/JFPHA9K8/2012 - Coors, Gordon, Menzer - Unknown.pdf}
}

@article{coraPerformanceHybridDensity2004,
  title = {The {{Performance}} of {{Hybrid Density Functionals}} in {{Solid State Chemistry}}},
  author = {Cora, Furio and Alfredsson, Maria and Mallia, Giuseppe and Middlemiss, Derek S. and Mackrodt, William C. and Dovesi, Roberto and Orlando, Roberto},
  year = {2004},
  volume = {113},
  pages = {171--232},
  doi = {10.1007/b97944},
  abstract = {We examine the performance of hybrid (HF-DFT) exchange functionals within Density Functional Theory (DFT) in describing the properties of crystalline solids. Recent applications are reviewed, and an extensive set of new results presented on transition metal compounds. The features of the electronic density and of several calculated properties are examined as the weight of the HF (exact) exchange in the hybrid functional is increased. Clear trends emerge in the structural and electronic properties; in particular, HF exchange increases the electronic localisation. This features causes an increase in the ionicity of the materials, a systematic decrease of the lattice parameter and increase of the elastic constants and bulk moduli. When HF and standard (LDA or GGA) DFT solutions yield systematically results with opposite sign with respect to experiment, the formulation of hybrid functionals improves the accuracy of the calculations. This is the case for band gaps, phonon spectra, magnetic coupling constants, and all properties that depend on the extent of electronic localisation at either perfect or defective lattice sites. A different weight of HF exchange is required to reproduce the experimental value of different observables; as a general rule, however, a higher fraction of HF exchange than the 20\% optimised in the molecular B3LYP formulation is required in the solid state.},
  file = {/Users/shyue/Zotero/storage/H4KPESU5/2004 - Cora et al. - Structure and Bonding.pdf},
  journal = {Structure and Bonding}
}

@article{cortesSupportvectorNetworks1995,
  title = {Support-Vector Networks},
  author = {Cortes, Corinna and Vapnik, Vladimir},
  year = {1995},
  month = sep,
  volume = {20},
  pages = {273--297},
  issn = {0885-6125},
  doi = {10.1023/A:1022627411411},
  file = {/Users/shyue/Zotero/storage/QKLMEZVV/1995 - Cortes, Vapnik - Machine Learning.pdf},
  journal = {Machine Learning},
  keywords = {att,com,corinna,efficient learning algorithms,neural,neural networks,pattern recognition,polynomial classifiers,radial basis function classifiers},
  number = {3}
}

@article{cossiDirectProcedureEvaluation1999,
  title = {A Direct Procedure for the Evaluation of Solvent Effects in {{MC}}-{{SCF}} Calculations},
  author = {Cossi, Maurizio and Barone, Vincenzo and Robb, Michael A.},
  year = {1999},
  volume = {111},
  pages = {5295},
  issn = {00219606},
  doi = {10.1063/1.479788},
  file = {/Users/shyue/Zotero/storage/9GCDHRVK/1999 - Cossi, Barone, Robb - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  keywords = {PCM},
  language = {en},
  number = {12}
}

@article{cossiInitioStudyIonic1998,
  title = {Ab Initio Study of Ionic Solutions by a Polarizable Continuum Dielectric Model},
  author = {Cossi, Maurizio and Barone, Vincenzo and Mennucci, Benedetta and Tomasi, Jacopo},
  year = {1998},
  month = apr,
  volume = {286},
  pages = {253--260},
  issn = {00092614},
  doi = {10.1016/S0009-2614(98)00106-7},
  abstract = {A new implementation of a recently developed formalism to describe chemical systems in ionic solutions is presented. It allows ab initio calculations at the Hartree\textendash Fock and density functional levels on closed and open shell systems, taking into account the ionic atmosphere effects at not too large concentrations. Test calculations on simple systems are compared to experimental data and to values obtained by numerical integration of the Poisson\textendash Boltzmann equation. A more complex system, namely the glycine radical in aqueous solution, is also analyzed.},
  file = {/Users/shyue/Zotero/storage/2RXDT32X/1998 - Cossi et al. - Chemical Physics Letters.pdf},
  journal = {Chemical Physics Letters},
  keywords = {PCM},
  number = {3-4}
}

@article{cossiInitioStudySolvated1996,
  title = {Ab Initio Study of Solvated Molecules: A New Implementation of the Polarizable Continuum Model},
  author = {Cossi, M and Barone, V. and Cammi, R. and Tomasi, J.},
  year = {1996},
  month = jun,
  volume = {255},
  pages = {327--335},
  issn = {00092614},
  doi = {10.1016/0009-2614(96)00349-1},
  abstract = {We have implemented an efficient version of the polarizable continuum solvation model in the GAUSSIAN94 package. This version exploits a new definition of surface elements area, and a direct formulation of the electrostatic self-consistent problem. Non-electrostatic contributions to the molecular free-energy in solution are calculated in the same framework. Several possible definitions of the molecular cavity are examined, and the results compared to those of other continuum solvation methods already available in GAUSSIAN94.},
  file = {/Users/shyue/Zotero/storage/89EXLUAA/1996 - Cossi et al. - Chemical Physics Letters.pdf},
  journal = {Chemical Physics Letters},
  number = {4-6}
}

@article{cossiNewDevelopmentsPolarizable2002,
  title = {New Developments in the Polarizable Continuum Model for Quantum Mechanical and Classical Calculations on Molecules in Solution},
  author = {Cossi, Maurizio and Scalmani, Giovanni and Rega, Nadia and Barone, Vincenzo},
  year = {2002},
  month = jun,
  volume = {117},
  pages = {43},
  issn = {00219606},
  doi = {10.1063/1.1480445},
  file = {/Users/shyue/Zotero/storage/EHTSV27A/2002 - Cossi et al. - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  keywords = {PCM},
  language = {en},
  number = {1}
}

@article{cossiPolarizableDielectricModel2001,
  title = {Polarizable Dielectric Model of Solvation with Inclusion of Charge Penetration Effects},
  author = {Cossi, Maurizio and Rega, Nadia and Scalmani, Giovanni and Barone, Vincenzo},
  year = {2001},
  volume = {114},
  pages = {5691},
  issn = {00219606},
  doi = {10.1063/1.1354187},
  file = {/Users/shyue/Zotero/storage/QV5I28CF/2001 - Cossi et al. - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  keywords = {PCM},
  language = {en},
  number = {13}
}

@article{cossiSeparationFastSlow2000,
  title = {Separation between {{Fast}} and {{Slow Polarizations}} in {{Continuum Solvation Models}}},
  author = {Cossi, Maurizio and Barone, Vincenzo},
  year = {2000},
  month = nov,
  volume = {104},
  pages = {10614--10622},
  issn = {1089-5639},
  doi = {10.1021/jp000997s},
  abstract = {Nonequilibrium solvation is important to describe many chemical processes in solution such as, for example, reactions involving light atoms or solvatochromic effects on UV spectra. This paper reports on an effective and general procedure to perform nonequilibrium calculations using continuum solvent models. First, fast dielectric constants are defined for the different processes which take place in solution (depending on their characteristic times), second, such constants are used in a new approach to separate fast and slow solvation components, and finally this approach is inserted in the framework of apparent surface charge (ASC) models. This procedure is applied to some test cases, involving very fast solute transitions which require the treatment of nonequilibrium effects.},
  file = {/Users/shyue/Zotero/storage/9TFRQBUW/2000 - Cossi, Barone - Journal of Physical Chemistry A.pdf},
  journal = {Journal of Physical Chemistry A},
  number = {46}
}

@article{cossiSolventEffectVertical2000,
  title = {Solvent Effect on Vertical Electronic Transitions by the Polarizable Continuum Model},
  author = {Cossi, Maurizio and Barone, Vincenzo},
  year = {2000},
  volume = {112},
  pages = {2427},
  issn = {00219606},
  doi = {10.1063/1.480808},
  file = {/Users/shyue/Zotero/storage/FVPYUS5Z/2000 - Cossi, Barone - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  keywords = {PCM},
  language = {en},
  number = {5}
}

@article{cossiTimedependentDensityFunctional2001,
  title = {Time-Dependent Density Functional Theory for Molecules in Liquid Solutions},
  author = {Cossi, Maurizio and Barone, Vincenzo},
  year = {2001},
  volume = {115},
  pages = {4708},
  issn = {00219606},
  doi = {10.1063/1.1394921},
  file = {/Users/shyue/Zotero/storage/XNS6W8ML/2001 - Cossi, Barone - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  keywords = {PCM},
  language = {en},
  number = {10}
}

@article{cotaStructureLithiumPeroxide2005,
  title = {On the Structure of Lithium Peroxide, {{Li2O2}}.},
  author = {Cota, Luis Guillermo and {de la Mora}, Pablo},
  year = {2005},
  month = apr,
  volume = {61},
  pages = {133--6},
  issn = {0108-7681},
  doi = {10.1107/S0108768105003629},
  abstract = {The two published lithium peroxide structures, both ascribed to the hexagonal P6 space group, were subjected to reinterpretation, and another more symmetric structure, now belonging to the P6(3)/mmc space group, was found. Detailed density-functional quantum mechanical calculations and crystal structure optimizations were carried out on both structures and the energetic arguments obtained therewith helped to rule out one of them.},
  file = {/Users/shyue/Zotero/storage/Z69RRTN6/2005 - Cota, de la Mora - Acta crystallographica. Section B, Structural science.pdf},
  journal = {Acta crystallographica. Section B, Structural science},
  number = {Pt 2},
  pmid = {15772444}
}

@article{cozzanUnderstandingLinksComposition2017,
  title = {Understanding the Links between Composition, Polyhedral Distortion, and Luminescence Properties in Green-Emitting {$\beta$}-{{Si}} 6-z {{Al}} z {{O}} z {{N}} 8-z :{{Eu}} 2+ Phosphors},
  author = {Cozzan, Clayton and Laurita, Geneva and Gaultois, Michael W. and Cohen, Marcus and Mikhailovsky, Alexander A. and Balasubramanian, Mahalingam and Seshadri, Ram},
  year = {2017},
  volume = {5},
  pages = {10039--10046},
  issn = {2050-7526},
  doi = {10.1039/C7TC03039H},
  abstract = {Compositional tuning via Al/O in the SiAlON phosphor host distorts the activator site, resulting in improved optical properties.},
  file = {/Users/shyue/Zotero/storage/IEKCHDT9/2017 - Cozzan et al. - Journal of Materials Chemistry C.pdf;/Users/shyue/Zotero/storage/J3WFTPRV/2017 - Cozzan et al. - Journal of Materials Chemistry C.pdf},
  journal = {Journal of Materials Chemistry C},
  number = {38}
}

@techreport{crabtreeComputationalMaterialsScience2010,
  title = {Computational {{Materials Science}} and {{Chemistry}} for {{Innovation}}},
  author = {Crabtree, George and Glotzer, Sharon and Mccurdy, Bill and Roberto, Jim and Ridge, Oak and Sarrao, John and Lesar, Richard and Mcilroy, Andy and Laboratories, Sandia National and Bell, Alex and Kieffer, John and Bair, Ray and Mccabe, Clare and Aronson, Igor and Stocks, Malcolm and Pickett, Warren and Scuseria, Gus and Hybertsen, Mark and Cummings, Peter},
  year = {2010},
  institution = {{Department of Energy}},
  file = {/Users/shyue/Zotero/storage/2PPN7TPG/2010 - Crabtree et al. - Unknown.pdf}
}

@article{cramerDensityFunctionalTheory2009,
  title = {Density Functional Theory for Transition Metals and Transition Metal Chemistry.},
  author = {Cramer, Christopher J and Truhlar, Donald G},
  year = {2009},
  volume = {11},
  pages = {10757--816},
  issn = {1463-9084},
  doi = {10.1039/b907148b},
  abstract = {We introduce density functional theory and review recent progress in its application to transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and range-separated functionals, band theory, software, validation tests, and applications to spin states, magnetic exchange coupling, spectra, structure, reactivity, and catalysis, including molecules, clusters, nanoparticles, surfaces, and solids.},
  file = {/Users/shyue/Zotero/storage/DM6SYZIQ/2009 - Cramer, Truhlar - Physical chemistry chemical physics PCCP.pdf},
  journal = {Physical chemistry chemical physics : PCCP},
  number = {46},
  pmid = {19924312}
}

@book{cramerEssentialsComputationalChemistry2004,
  title = {Essentials of {{Computational Chemistry}}: {{Theories}} and {{Models}}},
  author = {Cramer, Christopher J.},
  year = {2004},
  keywords = {0470091827,Chemie,Chemistry,Chemistry - Physical \& Theoretical,Christopher J. Cramer,Data processing,Essentials of Computational Chemistry: Theories an,Mathematical models,Physical and theore,Physical and theoretical,Physical and theoretical - Data processing.,Science,Science / Chemistry / Physical \& Theoretical,Science/Mathematics,Wiley}
}

@article{cramerImplicitSolvationModels1999,
  title = {Implicit {{Solvation Models}}: {{Equilibria}}, {{Structure}}, {{Spectra}}, and {{Dynamics}}.},
  author = {Cramer, Christopher J. and Truhlar, Donald G.},
  year = {1999},
  month = aug,
  volume = {99},
  pages = {2161--2200},
  issn = {1520-6890},
  file = {/Users/shyue/Zotero/storage/4AS2A9V9/1999 - Cramer, Truhlar - Chemical reviews.pdf},
  journal = {Chemical reviews},
  number = {8},
  pmid = {11849023}
}

@article{crowtherPrimaryLiairCell2011,
  title = {Primary {{Li}}-Air Cell Development},
  author = {Crowther, Owen and Meyer, Benjamin and Morgan, Michael and Salomon, Mark},
  year = {2011},
  month = feb,
  volume = {196},
  pages = {1498--1502},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2010.08.061},
  file = {/Users/shyue/Zotero/storage/2ZEIDZR7/2011 - Crowther et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  number = {3}
}

@article{cruzcabezaSpaceGroupSelection2007,
  title = {Space Group Selection for Crystal Structure Prediction of Solvates},
  author = {Cruz Cabeza, Aurora J. and Pidcock, Elna and Day, Graeme M. and Motherwell, W. D. Sam and Jones, William},
  year = {2007},
  volume = {9},
  pages = {556},
  issn = {1466-8033},
  doi = {10.1039/b702073b},
  abstract = {The most populated space groups for a selection of solvates of chiral and achiral molecules with common solvents are presented to assist crystal structure prediction calculations on these complex systems.},
  file = {/Users/shyue/Zotero/storage/UVX4UEP7/2007 - Cruz Cabeza et al. - CrystEngComm.pdf},
  journal = {CrystEngComm},
  number = {7}
}

@phdthesis{csajiApproximationArtificialNeural2001,
  title = {Approximation with {{Artificial Neural Networks}}},
  shorttitle = {Approximation with {{Artificial Neural Networks}}},
  author = {Cs{\'a}ji, Bal{\'a}zs Csan{\'a}d},
  year = {2001},
  abstract = {Contents:},
  file = {/Users/shyue/Zotero/storage/PWMTV43K/Csáji and Eikelder - Consultant.pdf;/Users/shyue/Zotero/storage/SCEGL783/summary.html},
  school = {E\"otv\"os Lor\'and University}
}

@book{csajiConsultant,
  title = {Consultant:},
  shorttitle = {Consultant},
  author = {Cs{\'a}ji, Bal{\'a}zs Csan{\'a}d and Eikelder, Huub Ten},
  abstract = {Contents:},
  file = {/Users/shyue/Zotero/storage/TE2TVM2H/Csáji and Eikelder - Consultant.pdf;/Users/shyue/Zotero/storage/97JLKCY6/summary.html}
}

@article{cubukStructurepropertyRelationshipsUniversal2017,
  title = {Structure-Property Relationships from Universal Signatures of Plasticity in Disordered Solids},
  author = {Cubuk, E. D. and Ivancic, R. J. S. and Schoenholz, S. S. and Strickland, D. J. and Basu, A. and Davidson, Z. S. and Fontaine, J. and Hor, J. L. and Huang, Y.-R. and Jiang, Y. and Keim, N. C. and Koshigan, K D and Lefever, J A and Liu, T. and Ma, X.-G. and Magagnosc, D J and Morrow, E and Ortiz, C. P. and Rieser, J. M. and Shavit, A. and Still, T. and Xu, Y. and Zhang, Y. and Nordstrom, K. N. and Arratia, P. E. and Carpick, R. W. and Durian, D. J. and Fakhraai, Z. and Jerolmack, D. J. and Lee, Daeyeon and Li, Ju and Riggleman, R. and Turner, K. T. and Yodh, A. G. and Gianola, D S and Liu, Andrea J},
  year = {2017},
  month = nov,
  volume = {358},
  pages = {1033--1037},
  issn = {0036-8075},
  doi = {10.1126/science.aai8830},
  file = {/Users/shyue/Zotero/storage/G3V8TZJE/2017 - Cubuk et al. - Science.pdf},
  journal = {Science},
  number = {6366}
}

@article{cuiFreestandingtypeDesignCathodes2011,
  title = {A Free-Standing-Type Design for Cathodes of Rechargeable {{Li}}\textendash{{O2}} Batteries},
  author = {Cui, Yanming and Wen, Zhaoyin and Liu, Yu},
  year = {2011},
  pages = {4727--4734},
  issn = {1754-5692},
  doi = {10.1039/c1ee02365a},
  journal = {Energy \& Environmental Science}
}

@article{cuiOptimizedTemperatureEffect2015,
  title = {Optimized {{Temperature Effect}} of {{Li}}-{{Ion Diffusion}} with {{Layer Distance}} in {{Li}}({{Ni}} \textbackslash textlessi\textbackslash textgreater \textbackslash textlesssub\textbackslash textgreaterx\textbackslash textless/Sub\textbackslash textgreater \textbackslash textless/I\textbackslash textgreater {{Mn}} \textbackslash textlessi\textbackslash textgreater \textbackslash textlesssub\textbackslash textgreatery\textbackslash textless/Sub\textbackslash textgreater \textbackslash textless/I\textbackslash textgreater {{Co}} \textbackslash textlessi\textbackslash textgreater \textbackslash textlesssub\textbackslash textgreaterz\textbackslash textless/Sub\textbackslash textgreater \textbackslash textless/I\textbackslash textgreater ){{O}} \textbackslash textlesssub\textbackslash textgreater2\textbackslash textless/Sub\textbackslash textgreater {{Cathode Materials}} for {{High Performance Li}}-{{Ion Battery}}},
  author = {Cui, Suihan and Wei, Yi and Liu, Tongchao and Deng, Wenjun and Hu, Zongxiang and Su, Yantao and Li, Hao and Li, Maofan and Guo, Hua and Duan, Yandong and Wang, Weidong and Rao, Mumin and Zheng, Jiaxin and Wang, Xinwei and Pan, Feng},
  year = {2015},
  pages = {n/a--n/a},
  issn = {16146832},
  doi = {10.1002/aenm.201501309},
  file = {/Users/shyue/Zotero/storage/EK7NEKG8/2015 - Cui et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@article{curtaroloAccuracyMethodsPredicting2005,
  title = {Accuracy of Methods in Predicting the Crystal Structures of Metals: {{A}} Review of 80 Binary Alloys},
  author = {Curtarolo, S and Morgan, D and Ceder, G},
  year = {2005},
  month = sep,
  volume = {29},
  pages = {163--211},
  issn = {03645916},
  doi = {10.1016/j.calphad.2005.01.002},
  file = {/Users/shyue/Zotero/storage/IS5V3LKR/2005 - Curtarolo, Morgan, Ceder - Computer Coupling of Phase Diagrams and Thermochemistry.pdf},
  journal = {Computer Coupling of Phase Diagrams and Thermochemistry},
  keywords = {ab initio,aluminum,binary alloys,binary metals,cadmium,crystal structure prediction,DFT,gold,intermetallics,large scale ab intio computations,magnesium,molybdenum,niobium,palladium,phase stability,platinum,rhodium,ruthenium,scandium,silver,sodium,structure prediction,technetium,titanium,transition metals,yttrium,zirconium},
  number = {3}
}

@article{curtaroloAFLOWAutomaticFramework2012,
  title = {{{AFLOW}}: {{An}} Automatic Framework for High-Throughput Materials Discovery},
  author = {Curtarolo, Stefano and Setyawan, Wahyu and Hart, Gus L.W. and Jahnatek, Michal and Chepulskii, Roman V. and Taylor, Richard H. and Wang, Shidong and Xue, Junkai and Yang, Kesong and Levy, Ohad and Mehl, Michael J. and Stokes, Harold T. and Demchenko, Denis O. and Morgan, Dane},
  year = {2012},
  month = jun,
  volume = {58},
  pages = {218--226},
  issn = {09270256},
  doi = {10.1016/j.commatsci.2012.02.005},
  file = {/Users/shyue/Zotero/storage/PY2SSLDC/2012 - Curtarolo et al. - Computational Materials Science.pdf},
  journal = {Computational Materials Science}
}

@article{curtaroloAFLOWLIBORGDistributed2012,
  title = {{{AFLOWLIB}}.{{ORG}}: {{A}} Distributed Materials Properties Repository from High-Throughput Ab Initio Calculations},
  author = {Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and {Buongiorno-Nardelli}, Marco and Mingo, Natalio and Levy, Ohad},
  year = {2012},
  month = jun,
  volume = {58},
  pages = {227--235},
  issn = {09270256},
  doi = {10.1016/j.commatsci.2012.02.002},
  journal = {Computational Materials Science}
}

@article{curtaroloPredictingCrystalStructures2003,
  title = {Predicting {{Crystal Structures}} with {{Data Mining}} of {{Quantum Calculations}}},
  author = {Curtarolo, Stefano and Morgan, Dane and Persson, Kristin and Rodgers, John and Ceder, Gerbrand},
  year = {2003},
  volume = {91},
  pages = {135503},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.91.135503},
  abstract = {Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. It is typically addressed with highly accurate quantum mechanical computations on a small set of candidate structures, or with empirical rules that have been extracted from a large amount of experimental information, but have limited predictive power. In this Letter, we transfer the concept of heuristic rule extraction to a large library of ab initio calculated information, and we demonstrate that this can be developed into a tool for crystal structure prediction.},
  journal = {Physical Review Letters},
  number = {13},
  pmid = {14525315}
}

@article{curtissAssessmentGaussian2Density1997,
  title = {Assessment of {{Gaussian}}-2 and Density Functional Theories for the Computation of Enthalpies of Formation},
  author = {Curtiss, Larry A. and Raghavachari, Krishnan and Redfern, Paul C. and Pople, John A.},
  year = {1997},
  volume = {106},
  pages = {1063},
  issn = {00219606},
  doi = {10.1063/1.473182},
  file = {/Users/shyue/Zotero/storage/JIE37VMU/1997 - Curtiss et al. - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  number = {3}
}

@article{curtissAssessmentGaussian2Density1998,
  title = {Assessment of {{Gaussian}}-2 and Density Functional Theories for the Computation of Ionization Potentials and Electron Affinities},
  author = {Curtiss, Larry A. and Redfern, Paul C. and Raghavachari, Krishnan and Pople, John A.},
  year = {1998},
  volume = {109},
  pages = {42},
  issn = {00219606},
  doi = {10.1063/1.476538},
  file = {/Users/shyue/Zotero/storage/MY6ZFBTV/1998 - Curtiss et al. - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  number = {1}
}

@article{curtissAssessmentGaussian3Densityfunctional2005,
  title = {Assessment of {{Gaussian}}-3 and Density-Functional Theories on the {{G3}}/05 Test Set of Experimental Energies},
  author = {a. Curtiss, Larry and Redfern, Paul C. and Raghavachari, Krishnan},
  year = {2005},
  volume = {123},
  pages = {124107},
  issn = {00219606},
  doi = {10.1063/1.2039080},
  abstract = {The G3/99 test set L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 112, 7374 2000 of thermochemical data for validation of quantum chemical methods is expanded to include 78 additional energies including 14 enthalpies of formation of the first- and second-row nonhydrogen molecules, 58 energies of molecules containing the third-row elements K, Ca, and Ga\textendash Kr, and 6 hydrogen-bonded complexes. The criterion used for selecting the additional systems is the same as before, i.e., experimental uncertainties less than {$\pm$}1 kcal/mol. This new set, referred to as the G3/05 test set, has a total of 454 energies. The G3 and G3X theories are found to have mean absolute deviations of 1.13 and 1.01 kcal/mol, respectively, when applied to the G3/05 test set. Both methods have larger errors for the nonhydrogen subset of 79 species for which they have mean absolute deviations of 2.10 and 1.64 kcal/mol, respectively. On all of the other types of energies the G3 and G3X methods are very reliable. The G3/05 test set is also used to assess density-functional methods including a series of new functionals. The most accurate functional for the G3/05 test set is B98 with a mean absolute deviation of 3.33 kcal/mol, compared to 4.14 kcal/mol for B3LYP. The latter functional has especially large errors for larger molecules with a mean absolute deviation of 9 kcal/mol for molecules having 28 or more valence electrons. For smaller molecules B3LYP does as well or better than B98 and the other functionals. It is found that many of the density-functional methods have significant errors for the larger molecules in the test set.},
  file = {/Users/shyue/Zotero/storage/DXTSDXS7/2005 - Curtiss, Redfern, Raghavachari - The Journal of Chemical Physics.pdf},
  journal = {The Journal of Chemical Physics},
  number = {12}
}

@article{curtissGaussian2TheoryMolecular1991,
  title = {Gaussian-2 Theory for Molecular Energies of First- and Second-Row Compounds},
  author = {Curtiss, Larry A. and Raghavachari, Krishnan and Trucks, Gary W. and Pople, John A.},
  year = {1991},
  volume = {94},
  pages = {7221},
  issn = {00219606},
  doi = {10.1063/1.460205},
  file = {/Users/shyue/Zotero/storage/6NIYNHFE/1991 - Curtiss et al. - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  number = {11}
}

@article{curtissGaussian3G3Theory1998,
  title = {Gaussian-3 ({{G3}}) Theory for Molecules Containing First and Second-Row Atoms},
  author = {Curtiss, Larry A. and Raghavachari, Krishnan and Redfern, Paul C. and Rassolov, Vitaly and Pople, John A.},
  year = {1998},
  month = jul,
  volume = {109},
  pages = {7764},
  issn = {00219606},
  doi = {10.1063/1.477422},
  abstract = {Advanced ab initio [coupled cluster theory through quasiperturbative triple excitations (CCSD(T))] and density functional (B3LYP) computational chemistry approaches were used in combination with the standard and augmented correlation consistent polarized valence basis sets [cc-pVnZ and aug-cc-pVnZ, where n=D(2), T(3), Q(4), and 5] to investigate the energetic and structural properties of small molecules containing third-row (Ga-Kr) atoms. These molecules were taken from the Gaussian-2 (G2) extended test set for third-row atoms. Several different schemes were used to extrapolate the calculated energies to the complete basis set (CBS) limit for CCSD(T) and the Kohn-Sham (KS) limit for B3LYP. Zero point energy and spin orbital corrections were included in the results. Overall, CCSD(T) atomization energies, ionization energies, proton affinities, and electron affinities are in good agreement with experiment, within 1.1 kcal/mol when the CBS limit has been determined using a series of two basis sets of at least triple zeta quality. For B3LYP, the overall mean absolute deviation from experiment for the three properties and the series of molecules is more significant at the KS limit, within 2.3 and 2.6 kcal/mol for the cc-pVnZ and aug-cc-pVnZ basis set series, respectively.},
  file = {/Users/shyue/Zotero/storage/6947JEUZ/1998 - Curtiss et al. - The Journal of Chemical Physics.pdf},
  journal = {The Journal of Chemical Physics},
  number = {18},
  pmid = {15260523}
}

@article{cusentinoExplicitMultielementExtension2020,
  title = {Explicit {{Multi}}-Element {{Extension}} of the {{Spectral Neighbor Analysis Potential}} for {{Chemically Complex Systems}}},
  author = {Cusentino, Mary Alice and Wood, Mitchell A and Thompson, Aidan P.},
  year = {2020},
  month = may,
  pages = {acs.jpca.0c02450},
  issn = {1089-5639, 1520-5215},
  doi = {10.1021/acs.jpca.0c02450},
  file = {/Users/shyue/Zotero/storage/V2DDSTGF/Cusentino et al. - 2020 - Explicit Multi-element Extension of the Spectral N.pdf},
  journal = {The Journal of Physical Chemistry A},
  language = {en}
}

@article{cybenkoApproximationSuperpositionsSigmoidal1989,
  title = {Approximation by Superpositions of a Sigmoidal Function},
  author = {Cybenko, G.},
  year = {1989},
  month = dec,
  volume = {2},
  pages = {303--314},
  issn = {1435-568X},
  doi = {10.1007/BF02551274},
  abstract = {In this paper we demonstrate that finite linear combinations of compositions of a fixed, univariate function and a set of affine functionals can uniformly approximate any continuous function ofn real variables with support in the unit hypercube; only mild conditions are imposed on the univariate function. Our results settle an open question about representability in the class of single hidden layer neural networks. In particular, we show that arbitrary decision regions can be arbitrarily well approximated by continuous feedforward neural networks with only a single internal, hidden layer and any continuous sigmoidal nonlinearity. The paper discusses approximation properties of other possible types of nonlinearities that might be implemented by artificial neural networks.},
  journal = {Mathematics of Control, Signals and Systems},
  keywords = {Approximation,Completeness,Neural networks},
  language = {en},
  number = {4}
}

@article{daboElectrostaticsPeriodicBoundary2007,
  title = {Electrostatics in {{Periodic Boundary Conditions}} and {{Real}}-Space {{Corrections}}},
  author = {Dabo, Ismaila and Kozinsky, Boris and {Singh-Miller}, Nicholas E. and Marzari, Nicola},
  year = {2007},
  pages = {1--15},
  abstract = {We address periodic-image errors arising from the use of periodic boundary conditions to describe systems that do not exhibit full three-dimensional periodicity. The difference between the periodic potential, as straightforwardly obtained from a Fourier transform, and the potential satisfying any other boundary conditions can be characterized analytically. In light of this observation, we present an efficient real-space method to correct periodic-image errors, based on a multigrid solver for the potential difference, and demonstrate that exponential convergence of the energy with respect to cell size can be achieved in practical calculations. Additionally, we derive rapidly convergent expansions for determining the Madelung constants of point-charge assemblies in one, two, and three dimensions.},
  file = {/Users/shyue/Zotero/storage/UPJP3ZJS/2007 - Dabo et al. - Materials Science.pdf},
  journal = {Materials Science},
  keywords = {Other Condensed Matter}
}

@article{daboVibrationalRecognitionAdsorption2007,
  title = {Vibrational Recognition of Adsorption Sites for {{CO}} on Platinum and Platinum-Ruthenium Surfaces.},
  author = {Dabo, Ismaila and Wieckowski, Andrzej and Marzari, Nicola},
  year = {2007},
  month = sep,
  volume = {129},
  pages = {11045--52},
  issn = {0002-7863},
  doi = {10.1021/ja067944u},
  abstract = {We have studied the vibrational properties of CO adsorbed on platinum and platinum-ruthenium surfaces using density-functional perturbation theory within the Perdew-Burke-Ernzerhof generalized-gradient approximation. The calculated C-O stretching frequencies are found to be in excellent agreement with spectroscopic measurements. The frequency shifts that take place when the surface is covered with ruthenium monolayers are also correctly predicted. This agreement for both shifts and absolute vibrational frequencies is made more remarkable by the frequent failure of local and semilocal exchange-correlation functionals in predicting the stability of the different adsorption sites for CO on transition metal surfaces. We have investigated the chemical origin of the C-O frequency shifts introducing an orbital-resolved analysis of the force and frequency density of states, and assessed the effect of donation and backdonation on the CO vibrational frequency using a GGA+molecular U approach. These findings rationalize and establish the accuracy of density-functional calculations in predicting absolute vibrational frequencies, notwithstanding the failure in determining relative adsorption energies, in the strong chemisorption regime.},
  file = {/Users/shyue/Zotero/storage/NQKH4R5J/2007 - Dabo, Wieckowski, Marzari - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  pmid = {17705376}
}

@article{dahnElectricallyRechargeableMetalair,
  title = {Electrically {{Rechargeable Metal}}-Air {{Batteries Compared}} to {{Advanced Lithium}}-Ion {{Batteries}}},
  author = {Dahn, Jeff},
  pages = {1--52},
  file = {/Users/shyue/Zotero/storage/R3HWXBPD/Unknown - Dahn - Industrial Research.pdf},
  journal = {Industrial Research}
}

@book{dahnMetalAirVs,
  title = {Metal Air vs {{Li}}-Ion},
  author = {Dahn, Jeff},
  file = {/Users/shyue/Zotero/storage/HF7TLK8N/Unknown - Dahn - Industrial Research.pdf}
}

@article{dahnPhaseDiagramLixC61991,
  title = {Phase Diagram of {{LixC6}}},
  author = {Dahn, J. R.},
  year = {1991},
  volume = {44},
  pages = {9170--9177},
  issn = {01631829},
  doi = {10.1103/PhysRevB.44.9170},
  abstract = {Using lithium/graphite electrochemical cells and in situ x-ray diffraction, we have determined the phase diagram of LixC6 for 0\textbackslash textlessx\textbackslash textless1 and 0 \textdegree C\textbackslash textlessT\textbackslash textless70 \textdegree C. We find several differences between our results and previous work. For x\textbackslash textless0.04, the intercalated Li is randomly distributed throughout the graphite host in a dilute stage-1 phase. As x increases past 0.04, a clear coexistence between this phase and a stage-4 phase is observed. As x increases further at 21 \textdegree C, transitions to stage 3, to a ``liquidlike'' stage-2 phase (denoted 2L), to stage 2, and finally to filled stage 1 occur sequentially as expected on the basis of previous work. We have been able to accurately determine the ranges in x and in T of the single-phase and the coexisting-phase regions. Clear coexisting-phase regions are observed (indicating first-order transitions) for all the transitions except for the stage-4 to -3 transition. We discuss the difference between this transition and the others. The average layer spacing of LixC6 has been measured as a function of x.},
  file = {/Users/shyue/Zotero/storage/WD3FGPIV/Dahn - 1991 - Phase diagram of LixC6.pdf},
  journal = {Physical Review B},
  number = {17},
  pmid = {9998896}
}

@article{dahnStructureDeterminationLixTiS21980,
  title = {Structure {{Determination Of LixTiS2}} by {{Neutron}}-{{Diffraction}}},
  author = {Dahn, JR and McKinnon, WR and Haering, RR and Buyers, WJL and Powell, BM},
  year = {1980},
  volume = {58},
  pages = {207--213},
  issn = {0008-4204},
  journal = {CANADIAN JOURNAL OF PHYSICS},
  number = {2}
}

@article{dahnThermalStabilityLixCoO21994,
  title = {Thermal Stability of {{LixCoO2}}, {{LixNiO2}} and {$\lambda$}-{{MnO2}} and Consequences for the Safety of {{Li}}-Ion Cells},
  author = {Dahn, J and Fuller, E and Obrovac, M and Vonsacken, U},
  year = {1994},
  month = aug,
  volume = {69},
  pages = {265--270},
  abstract = {LiCoO2, LiNiO2 and LiMn2O4 are all stable in air to high temperature. By contrast, LixCoO2, LixNiO2 and LixMn2O4 (x\textbackslash textless1) are metastable and liberate oxygen when they are heated in air or in inert gas. The temperature at which oxygen evolution occurs depends on x and on the material. Using thermal gravimetric analysis and mass spectrometry, we have studied the thermal decomposition of these materials in inert gas. We find that the nickel materials are least stable, the manganese compounds are most stable, and that the cobalt compounds show intermediate behaviour. These results have important consequences for the safety of Li-ion cells, and suggest that cells using LiMn2O4 as the cathode should be safer than those using LiNiO2 or LiCoO2.},
  file = {/Users/shyue/Zotero/storage/WU7BNWY3/1994 - Dahn et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  number = {3-4}
}

@article{daiAtomisticSimulationsNi2017,
  title = {Atomistic Simulations of {{Ni}} Segregation to Irradiation Induced Dislocation Loops in {{Zr}}-{{Ni}} Alloys},
  author = {Dai, Cong and Saidi, Peyman and Yao, Zhongwen and Daymond, Mark R.},
  year = {2017},
  issn = {13596454},
  doi = {10.1016/j.actamat.2017.08.016},
  file = {/Users/shyue/Zotero/storage/A9R2UWRY/2017 - Dai et al. - Acta Materialia.pdf},
  journal = {Acta Materialia}
}

@article{daichoNovelPhosphorGlareless2012,
  title = {A Novel Phosphor for Glareless White Light-Emitting Diodes},
  author = {Daicho, Hisayoshi and Iwasaki, Takeshi and Enomoto, Kiminori and Sasaki, Yasutaka and Maeno, Yuzo and Shinomiya, Yu and Aoyagi, Shinobu and Nishibori, Eiji and Sakata, Makoto and Sawa, Hiroshi and Matsuishi, Satoru and Hosono, Hideo},
  year = {2012},
  volume = {3},
  pages = {1132},
  issn = {2041-1723},
  doi = {10.1038/ncomms2138},
  abstract = {The luminous efficiency of white light-emitting diodes, which are used as light sources for next-generation illumination, is continuously improving. Presently available white light-emitting diodes emit with extremely high luminance because their emission areas are much smaller than those of conventional light sources. Consequently, white light-emitting diodes produce a glare that is uncomfortable to the human eye. Here we report a yellow-emitting phosphor, the Eu(2+)-doped chlorometasilicate (Ca(1-x-y,)Sr(x,)Eu(y))(7)(SiO(3))(6)Cl(2), which can be used to create glareless white light-emitting diodes. The (Ca(1-x-y,)Sr(x,)Eu(y))(7)(SiO(3))(6)Cl(2) exhibits a large Stokes shift, efficiently converting violet excitation light to