text:
002 A, c = 7.065 2 0.02 A. Lithium intercalates also into soft and hard carbons, including fibers, like the heavy alkali metals.},
  file = {/Users/shyue/Zotero/storage/IKLALFPH/1975 - Guerard, Herold - Carbon.pdf},
  journal = {Carbon},
  number = {4}
}

@article{guerfiLiFePO4GraphiteElectrodes2008,
  title = {{{LiFePO4}} and Graphite Electrodes with Ionic Liquids Based on Bis (Fluorosulfonyl) Imide ({{FSI}})- for {{Li}}-Ion Batteries},
  author = {Guerfi, A and Duchesne, S and Kobayashi, Y and Vijh, A and Zaghib, K},
  year = {2008},
  volume = {175},
  pages = {866--873},
  doi = {10.1016/j.jpowsour.2007.09.030},
  file = {/Users/shyue/Zotero/storage/58S7YKCF/2008 - Guerfi et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {fsi,graphite,ionic liquid,li-ion battery,lifepo 4,lifsi}
}

@article{guignardP2NaxVO2SystemElectrodes2012,
  title = {P2-{{NaxVO2}} System as Electrodes for Batteries and Electron-Correlated Materials},
  author = {Guignard, Marie and Didier, Christophe and Darriet, Jacques and Bordet, Pierre and Elka{\"i}m, Erik and Delmas, Claude},
  year = {2012},
  month = nov,
  volume = {11},
  pages = {1--7},
  issn = {1476-1122},
  doi = {10.1038/nmat3478},
  abstract = {Layered oxides are the subject of intense studies either for their properties as electrode materials for high-energy batteries or for their original physical properties due to the strong electronic correlations resulting from their unique structure. Here we present the detailed phase diagram of the layered P2-NaxVO2 system determined from electrochemical intercalation/deintercalation in sodium batteries and in situ X-ray diffraction experiments. It shows that four main single-phase domains exist within the 0:5x0:9 range. During the sodium deintercalation (intercalation), they differ from one another in the sodium/vacancy ordering between the VO2 slabs, which leads to commensurable or incommensurable superstructures. The electrochemical curve reveals that three peculiar compositions exhibit special structures for xD1=2, 5/8 and 2/3. The detailed structural characterization of the P2-Na1=2VO2 phase shows that the NaC ions are perfectly ordered to minimize NaC/NaC electrostatic repulsions.Within the VO2 layers, the vanadium ions form pseudo-trimers with very short V\textendash V distances (two at 2.581\textbackslash AA and one at 2.687\textbackslash AA). This original distribution leads to a peculiar magnetic behaviour with a low magnetic susceptibility and an unexpected low Curie constant. This phase also presents a first-order structural transition above room temperature accompanied by magnetic and electronic transitions. This work opens up a new research domain in the field of strongly electron-correlated materials. From the electrochemical point of view this system may be at the origin of an entire material family optimized by cationic substitutions.},
  file = {/Users/shyue/Zotero/storage/NJ828D6Y/2012 - Guignard et al. - Nature Materials(2).pdf;/Users/shyue/Zotero/storage/Q9FXXYW3/2012 - Guignard et al. - Nature Materials.pdf},
  journal = {Nature Materials},
  number = {11},
  pmid = {23142842}
}

@article{guillaumontLuminescentEuIII2007,
  title = {Luminescent {{Eu}}({{III}}) and {{Gd}}({{III}}) Trisbipyridine Cryptates: {{Experimental}} and Theoretical Study of the Substituent Effects},
  author = {Guillaumont, Dominique and Bazin, Herv{\'e} and Benech, Jean Marc and Boyer, Marion and Mathis, G{\'e}rard},
  year = {2007},
  volume = {8},
  pages = {480--488},
  issn = {14394235},
  doi = {10.1002/cphc.200600669},
  abstract = {Synthesis, absorption spectra and luminescebce properties of a series of lanthanide trisbipyridine cryptates Ln within R-Bpy x R-Bpy x R-Bpy, where Ln = Eu, Gd and R = H, COOH, COOCH3, CONH(CH2)2NH2 are described. Comparison of the unsubstituted parent compound with the substituted compounds shows that bipyridine substitution doesn't alter significantly the photophysical properties of the lanthanide cryptate. The absorption maximum is slightly red-shifted when three bipyridines are substituted, whereas substituting one bipyridines has a negligible effect on the absorption spectra. The experimental triplet state energy is between 21600 and 22 100 cm(-1) for the series of compounds and the luminescence lifetimes at 77 K are between 0.5 and 0.8 ms in HO2 and equal to 1.7 ms in D2O. The experimental characterizations are completed by DFT and TD-DFT calculations to assess the ability of these approaches to predict absorption maxima, triplet state energies and structural parameters of lanthanide cryptates and to characterize the electronic structure of the excited states. The calculations on the unsubstituted parent and substituted compounds show that absorption maxima and lowest 3pipi* triplet state energies can be accurately determined from density functional theory (DFT) and time-dependent (TD) DFT calculations.},
  file = {/Users/shyue/Zotero/storage/6A6CZQSG/2007 - Guillaumont et al. - ChemPhysChem.pdf},
  journal = {ChemPhysChem},
  keywords = {Cryptates,Density functional calculations,Lanthanides,Luminescence},
  number = {3},
  pmid = {17226873}
}

@article{gummowImprovedCapacityRetention1994,
  title = {Improved Capacity Retention in Rechargeable 4 {{V}} Lithium/Lithium-Manganese Oxide (Spinel) Cells},
  author = {Gummow, R and Dekock, a and Thackeray, M},
  year = {1994},
  volume = {69},
  pages = {59--67},
  issn = {01672738},
  doi = {10.1016/0167-2738(94)90450-2},
  abstract = {The rechargeable capacity of 4 V LixMn2O4 spinel cathodes (0\textbackslash textlessx{$\leqslant$}1) has been improved by modifying the composition of the spinel electrode. Stable rechargeable capacities in excess of 100 mAh/g in flooded-electrolyte lithium cells can be achieved if LiMn2O4 is doped with mono- or multivalent cations (e.g. Li+, Mg2+, Zn2+) or, alternatively, with additional oxygen to increase the average manganese-ion oxidation state marginally above 3.5.},
  file = {/Users/shyue/Zotero/storage/438VFAW5/1994 - Gummow, Dekock, Thackeray - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  number = {1}
}

@article{gummowLithiumExtractionOrthorhombic1993,
  title = {Lithium Extraction from Orthorhombic Lithium Manganese Oxide and the Phase Transformation to Spinel},
  author = {Gummow, R.J. and Liles, Dc and Thackeray, Mm},
  year = {1993},
  volume = {28},
  pages = {1249--1256},
  issn = {00255408},
  doi = {10.1016/0025-5408(93)90172-A},
  abstract = {Orthorhombic LiMnO2 products, synthesised by the reaction of {$\gamma$}-MnO2 and LiOH in argon at 600\textendash 620\textdegree C using carbon as a reducing agent, have been evaluated as electrode materials in lithium cells. Products that contained a minor proportion of a lithiated spinel phase showed greater electrochemical activity than pure LiMnO2. On delithiation, LiMnO2 transforms irreversibly to a spinel-type structure. A mechanism for the orthorhombic LixMnO2-spinel phase transformation is proposed.},
  file = {/Users/shyue/Zotero/storage/P97UMT3H/1993 - Gummow, Liles, Thackeray - Materials Research Bulletin.pdf},
  journal = {Materials Research Bulletin},
  number = {12}
}

@article{gunnarssonDensityfunctionalCalculationParameters1989,
  title = {Density-Functional Calculation of the Parameters in the {{Anderson}} Model: {{Application}} to {{Mn}} in {{CdTe}}},
  author = {Gunnarsson, O. and Andersen, O. and Jepsen, O. and Zaanen, J.},
  year = {1989},
  month = jan,
  volume = {39},
  pages = {1708--1722},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.39.1708},
  file = {/Users/shyue/Zotero/storage/LLS8TDQF/1989 - Gunnarsson et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {3}
}

@inproceedings{gunterCommunityAccessibleDatastore2012,
  title = {Community {{Accessible Datastore}} of {{High}}-{{Throughput Calculations}}: {{Experiences}} from the {{Materials Project}}},
  booktitle = {2012 {{SC Companion}}: {{High Performance Computing}}, {{Networking Storage}} and {{Analysis}}},
  author = {Gunter, Dan and Cholia, Shreyas and Jain, Anubhav and Kocher, Michael and Persson, Kristin and Ramakrishnan, Lavanya and Ong, Shyue Ping and Ceder, Gerbrand},
  year = {2012},
  month = nov,
  pages = {1244--1251},
  publisher = {{IEEE}},
  doi = {10.1109/SC.Companion.2012.150},
  abstract = {Efforts such as the Human Genome Project provided a dramatic example of opening scientific datasets to the community. Making high quality scientific data accessible through an online database allows scientists around the world to multiply the value of that data through scientific innovations. Similarly, the goal of the Materials Project is to calculate physical properties of all known inorganic materials and make this data freely available, with the goal of accelerating to invention of better materials. However, the complexity of scientific data, and the complexity of the simulations needed to generate and analyze it, pose challenges to current software ecosystem. In this paper, we describe the approach we used in the Materials Project to overcome these challenges and create and disseminate a high quality database of materials properties computed by solving the basic laws of physics. Our infrastructure requires a novel combination of highthroughput approaches with broadly applicable and scalable approaches to data storage and dissemination.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/RNBQ4LE4/2012 - Gunter et al. - 2012 SC Companion High Performance Computing, Networking Storage and Analysis.pdf},
  isbn = {978-0-7695-4956-9},
  keywords = {workflow nosql database hpc}
}

@article{guoDesignPrinciplesAqueous2020,
  title = {Design {{Principles}} for {{Aqueous Na}}-Ion {{Battery Cathodes}}},
  author = {Guo, Xingyu and Wang, Zhenbin and Deng, Zhi and Wang, Bo and Chen, Xi and Ong, Shyue Ping},
  year = {2020},
  month = jul,
  pages = {acs.chemmater.0c01582},
  issn = {0897-4756, 1520-5002},
  doi = {10.1021/acs.chemmater.0c01582},
  abstract = {Here, we develop design rules for aqueous sodium-ion battery cathodes through a comprehensive density functional theory study of the working potential and aqueous stability of known cathode materials. These design rules were applied in a high-throughput screening of Na-ion battery cathode materials for application in aqueous electrolytes. Five promising cathode materials, NASICON-Na3Fe2(PO4)3, Na2FePO4F, Na3FeCO3PO4, alluadite-Na2Fe3(PO4)3, and Na3MnCO3PO4, were identified as hitherto-unexplored aqueous sodium-ion battery cathodes, with high voltage, good capacity, high stability in aqueous environments, and facile Na-ion migration. These findings pave the way for practical cathode development for large-scale energy-storage systems based on aqueous Na-ion battery chemistry.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/EAZ8Z3WZ/Guo et al. - 2020 - Design Principles for Aqueous Na-ion Battery Catho.pdf},
  journal = {Chemistry of Materials},
  keywords = {corresponding},
  language = {en}
}

@article{guoUnderstandingSodiumionDiffusion2016,
  title = {Understanding Sodium-Ion Diffusion in Layered {{P2}} and {{P3}} Oxides via Experiments and First-Principles Calculations: A Bridge between Crystal Structure and Electrochemical Performance},
  author = {Guo, Shaohua and Sun, Yang and Yi, Jin and Zhu, Kai and Liu, Pan and Zhu, Yanbei and Zhu, Guo-zhen and Chen, Mingwei and Ishida, Masayoshi and Zhou, Haoshen},
  year = {2016},
  month = apr,
  volume = {8},
  pages = {e266},
  issn = {1884-4057},
  doi = {10.1038/am.2016.53},
  file = {/Users/shyue/Zotero/storage/KPCH3BK4/2016 - Guo et al. - NPG Asia Materials.pdf},
  journal = {NPG Asia Materials},
  number = {4},
  pmid = {27111507}
}

@article{guoWaterContributesHigher2019,
  title = {Water {{Contributes}} to {{Higher Energy Density}} and {{Cycling Stability}} of {{Prussian Blue Analogue Cathodes}} for {{Aqueous Sodium}}-{{Ion Batteries}}},
  author = {Guo, Xingyu and Wang, Zhenbin and Deng, Zhi and Li, Xiangguo and Wang, Bo and Chen, Xi and Ong, Shyue Ping},
  year = {2019},
  month = jul,
  volume = {31},
  pages = {5933--5942},
  issn = {0897-4756, 1520-5002},
  doi = {10.1021/acs.chemmater.9b02269},
  abstract = {In this work, we performed a comprehensive study of Prussian blue and its analogues (PBAs), one of the most promising cathode materials for aqueous sodium-ion batteries for large-scale energy-storage systems, using firstprinciples calculations. It is confirmed that dry PBAs generally undergo a phase transition from a rhombohedral Na2PR(CN)6 (where P and R are transition metals) to a tetragonal/cubic PR(CN)6 during Na extraction, in agreement with experimental observations. Using a grand potential phase diagram construction, we show that water and Na co-intercalation result in fundamentally different phase transition behavior and, hence, electrochemical voltage profiles in wet versus dry electrolytes. Lattice water increases the average voltage and reduces the volume change during electrochemical cycling, resulting in both higher energy density and better cycling stability. Finally, we identified four new PBA compositions, Na2CoMn(CN)6, Na2NiMn(CN)6, Na2CuMn(CN)6, and Na2ZnMn(CN)6, that show great promise as cathodes for aqueous rechargeable Na-ion batteries.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/A6GEBXTS/Guo et al. - 2019 - Water Contributes to Higher Energy Density and Cyc.pdf},
  journal = {Chemistry of Materials},
  keywords = {corresponding},
  language = {en},
  number = {15}
}

@article{guriaDopedNotDoped2016,
  title = {Doped or {{Not Doped}}: {{Ionic Impurities}} for {{Influencing}} the {{Phase}} and {{Growth}} of {{Semiconductor Nanocrystals}}},
  author = {Guria, Amit K. and Pradhan, Narayan},
  year = {2016},
  month = aug,
  volume = {28},
  pages = {5224--5237},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b02009},
  abstract = {Dimension, phase, and shape tunable architectures of nanostructures are of interest due to morphology-dependent modulation of the properties of materials. However, the manipulation of specific structures of nanomaterials, in order to achieve unique physical and chemical properties by modulating the synthesis parameters, remains challenging. Wet chemistry has proven to be quite efficient for such shape- and size-controlled synthesis. Recent architectural progress with different nanostructures suggests that dopants or impurities present in the reaction system can affect the crystal growth and tune the shapes of crystals in ways that go beyond the classical approach where the nature of the precursors, ligands, and reaction conditions dependent facets controlling crystal growth mostly determined the shape. These foreign atoms or ions may or may not be retained in the crystal lattice and may or may not become incorporated into the crystal. This is a new era of current research on the architecture of nanostruct...},
  file = {/Users/shyue/Zotero/storage/KPBNF39E/2016 - Guria, Pradhan - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {15}
}

@article{gurkanEquimolarCOAbsorption2010,
  title = {Equimolar {{CO}}(2) Absorption by Anion-Functionalized Ionic Liquids.},
  author = {Gurkan, Burcu E and {de la Fuente}, Juan C and Mindrup, Elaine M and Ficke, Lindsay E and Goodrich, Brett F and a Price, Erica and Schneider, William F and Brennecke, Joan F},
  year = {2010},
  month = feb,
  volume = {132},
  pages = {2116--7},
  issn = {1520-5126},
  doi = {10.1021/ja909305t},
  abstract = {Amino acid ionic liquid trihexyl(tetradecyl)phosphonium methioninate [P(66614)][Met] and prolinate [P(66614)][Pro] absorb CO(2) in nearly 1:1 stoichiometry, surpassing by up to a factor of 2 the CO(2) capture efficiency of previously reported ionic liquid and aqueous amine absorbants for CO(2). Room temperature isotherms are obtained by barometric measurements in an accurately calibrated stirred cell, and the product identity is confirmed using in situ IR. Density functional theory (DFT) calculations support the 1:1 reaction stoichiometry and predict reaction enthalpies in good agreement with calorimetric measurements and isotherms.},
  file = {/Users/shyue/Zotero/storage/B85YEAPT/2010 - Gurkan et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {7},
  pmid = {20121150}
}

@article{guSizedependentDeformationNanocrystalline2012,
  title = {Size-Dependent Deformation of Nanocrystalline Pt Nanopillars.},
  author = {Gu, X Wendy and Loynachan, Colleen N and Wu, Zhaoxuan and Zhang, Yong-Wei and Srolovitz, David J and Greer, Julia R},
  year = {2012},
  month = dec,
  volume = {12},
  pages = {6385--92},
  issn = {1530-6992},
  doi = {10.1021/nl3036993},
  abstract = {We report the synthesis, mechanical properties, and deformation mechanisms of polycrystalline, platinum nanocylinders of grain size d = 12 nm. The number of grains across the diameter, D/d, was varied from 5 to 80 and 1.5 to 5 in the experiments and molecular dynamics simulations, respectively. An abrupt weakening is observed at a small D/d, while the strengths of large nanopillars are similar to bulk. This "smaller is weaker" trend is opposite to the "smaller is stronger" size effect in single crystalline nanostructures. The simulations demonstrate that the size-dependent behavior is associated with the distinct deformation mechanisms operative in interior versus surface grains.},
  file = {/Users/shyue/Zotero/storage/AFEM2LE2/2012 - Gu et al. - Nano letters.pdf},
  journal = {Nano letters},
  keywords = {grain refinement generally,he control of material,material scientists and engineers,mechanical properties,microstructural length scales is,molecular dynamics,nanocrystalline,properties through manipulation of,size effect,standard practice among},
  number = {12},
  pmid = {23148764}
}

@article{gutowskiPredictionFormationStabilities2005,
  title = {Prediction of the {{Formation}} and {{Stabilities}} of {{Energetic Salts}} and {{Ionic Liquids Based}} on Ab {{Initio Electronic Structure Calculations}}},
  author = {Gutowski, KE and Holbrey, JD and Rogers, RD and Dixon, DA},
  year = {2005},
  volume = {109},
  pages = {23196--23208},
  file = {/Users/shyue/Zotero/storage/CCH9RJ3W/2005 - Gutowski et al. - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B}
}

@article{gwonCombinedFirstPrincipleCalculations2009,
  title = {Combined {{First}}-{{Principle Calculations}} and {{Experimental Study}} on {{Multi}}-{{Component Olivine Cathode}} for {{Lithium Rechargeable Batteries}}},
  author = {Gwon, Hyeokjo and Seo, Dong-Hwa and Kim, Sung-Wook and Kim, Jongsoon and Kang, Kisuk},
  year = {2009},
  volume = {19},
  pages = {3285--3292},
  issn = {1616301X},
  doi = {10.1002/adfm.200900414},
  file = {/Users/shyue/Zotero/storage/ETFPWCQH/2009 - Gwon et al. - Advanced Functional Materials.pdf},
  journal = {Advanced Functional Materials},
  number = {20}
}

@article{haasCalculationLatticeConstant2009,
  title = {Calculation of the Lattice Constant of Solids with Semilocal Functionals},
  author = {Haas, Philipp and Tran, Fabien and Blaha, Peter},
  year = {2009},
  volume = {79},
  pages = {1--10},
  issn = {10980121},
  doi = {10.1103/PhysRevB.79.085104},
  abstract = {The exchange-correlation functionals of the generalized gradient approximation (GGA) are still the most used for the calculations of the geometry and electronic structure of solids. The PBE functional [J. P. Perdew et al., Phys. Rev. Lett. 77, 3865 (1996)], the most common of them, provides excellent results in many cases. However, very recently other GGA functionals have been proposed and compete in accuracy with the PBE functional, in particular for the structure of solids. We have tested these GGA functionals, as well as the local-density approximation (LDA) and TPSS (meta-GGA approximation) functionals, on a large set of solids using an accurate implementation of the Kohn-Sham equations, namely, the full-potential linearized augmented plane-wave and local orbitals method. Often these recently proposed GGA functionals lead to improvement over LDA and PBE, but unfortunately none of them can be considered as good for all investigated solids.},
  file = {/Users/shyue/Zotero/storage/QC6YEUCG/2009 - Haas, Tran, Blaha - Physical Review B - Condensed Matter and Materials Physics.pdf},
  journal = {Physical Review B - Condensed Matter and Materials Physics},
  number = {8}
}

@article{hachmannHarvardCleanEnergy2011,
  title = {The {{Harvard Clean Energy Project}}: {{Large}}-{{Scale Computational Screening}} and {{Design}} of {{Organic Photovoltaics}} on the {{World Community Grid}}},
  author = {Hachmann, Johannes and {Olivares-Amaya}, Roberto and {Atahan-Evrenk}, Sule and {Amador-Bedolla}, Carlos and {S{\'a}nchez-Carrera}, Roel S. and {Gold-Parker}, Aryeh and Vogt, Leslie and Brockway, Anna M and {Aspuru-Guzik}, Al{\'a}n},
  year = {2011},
  month = sep,
  volume = {2},
  pages = {2241--2251},
  issn = {1948-7185},
  doi = {10.1021/jz200866s},
  abstract = {This Perspective introduces the Harvard Clean Energy Project (CEP), a theory-driven search for the next generation of organic solar cell materials. We give a broad overview of its setup and infrastructure, present first results, and outline upcoming developments. CEP has established an automated, high-throughput, in silico framework to study potential candidate structures for organic photovoltaics. The current project phase is concerned with the characterization of millions of molecular motifs using first-principles quantum chemistry. The scale of this study requires a correspondingly large computational resource, which is provided by distributed volunteer computing on IBM's World Community Grid. The results are compiled and analyzed in a reference database and will be made available for public use. In addition to finding specific candidates with certain properties, it is the goal of CEP to illuminate and understand the structureproperty relations in the domain of organic electronics. Such insights can open the door to a rational and systematic design of future highperformance materials. The computational work in CEP is tightly embedded in a collaboration with experimentalists, who provide valuable input and feedback to the project.},
  file = {/Users/shyue/Zotero/storage/XLBERFSH/2011 - Hachmann et al. - The Journal of Physical Chemistry Letters(2).pdf},
  journal = {The Journal of Physical Chemistry Letters},
  number = {17}
}

@article{hachmannLeadCandidatesHighperformance2014,
  title = {Lead Candidates for High-Performance Organic Photovoltaics from High-Throughput Quantum Chemistry \textendash{} the {{Harvard Clean Energy Project}}},
  author = {Hachmann, Johannes and {Olivares-Amaya}, Roberto and Jinich, Adrian and Appleton, Anthony L. and a. {Blood-Forsythe}, Martin and Seress, L{\'a}szl{\'o} R. and {Rom{\'a}n-Salgado}, Carolina and Trepte, Kai and {Atahan-Evrenk}, Sule and Er, S{\"u}leyman and Shrestha, Supriya and Mondal, Rajib and Sokolov, Anatoliy and Bao, Zhenan and {Aspuru-Guzik}, Al{\'a}n},
  year = {2014},
  volume = {7},
  pages = {698},
  issn = {1754-5692},
  doi = {10.1039/c3ee42756k},
  abstract = {The virtual high-throughput screening framework of the Harvard Clean Energy Project allows for the computational assessment of candidate structures for organic electronic materials \textendash{} in particular photovoltaics \textendash{} at an unprecedented scale. We report the most promising compounds that have emerged after studying 2.3 million molecular motifs by means of 150 million density functional theory calculations. Our top candidates are analyzed with respect to their structural makeup in order to identify important building blocks and extract design rules for efficient materials. An online database of the results is made available to the community.},
  journal = {Energy \& Environmental Science},
  number = {2}
}

@article{haColorTunableSinglephase2019,
  title = {Color Tunable Single-Phase {{Eu2}}+ and {{Ce3}}+ Co-Activated {{Sr2LiAlO4}} Phosphors},
  author = {Ha, Jungmin and Kim, Yoon Hwa and Novitskaya, Ekaterina and Wang, Zhenbin and Sanchez, Maritza and Graeve, Olivia A. and Ong, Shyue Ping and Im, Won Bin and McKittrick, Joanna},
  year = {2019},
  month = may,
  issn = {2050-7534},
  doi = {10.1039/C8TC05777J},
  abstract = {High purity Eu2+ and Ce3+ singly and co-activated Sr2LiAlO4 phosphors were successfully synthesized through a facile combustion reaction. Fabrication of color tunable, single-phase phosphors was achieved by varying the Eu2+ /Ce3+ ratio that utilized the energy transfer between Ce3+ to Eu2+. For the singly activated compositions, the highest quantum efficiencies were 25\% and 40\% for Sr1.998Eu0.002LiAlO4 and Sr1.998Ce0.002LiAlO4 respectively. The emission of Sr2LiAlO4:Ce3+ and the excitation of Sr2LiAlO4:Eu2+ overlap in the range of 400 nm - 500 nm so that energy transfer from Ce3+ \textrightarrow{} Eu2+ takes place. The emission color of Eu2+ and Ce3+ co-activated Sr2LiAlO4 changes from blue, to cool-white, to green depending on the activators concentrations. The maximum quantum efficiency of Eu2+ and Ce3+ co-activated Sr2LiAlO4 was 55\% when the concentrations of Eu2+ and Ce3+ were 0.005 and 0.001, respectively, which demonstrates that the corresponding quantum efficiency improves by co-activating with Eu2+ and Ce3+.},
  file = {/Users/shyue/Zotero/storage/9P3DZHVM/Ha et al. - 2019 - Color tunable single-phase Eu2+ and Ce3+ co-activa.pdf},
  journal = {Journal of Materials Chemistry C},
  language = {en}
}

@article{hafnerComputationalMaterialsDesign2006,
  title = {Toward {{Computational Materials Design}}: {{The Impact}} of {{Density Functional Theory}} on {{Materials Research}}},
  shorttitle = {Toward {{Computational Materials Design}}},
  author = {Hafner, J{\"u}rgen and Wolverton, Christopher and Ceder, Gerbrand},
  year = {2006},
  month = sep,
  volume = {31},
  pages = {659--668},
  issn = {0883-7694, 1938-1425},
  doi = {10.1557/mrs2006.174},
  abstract = {The development of modern materials science has led to a growing need to understand the phenomena determining the properties of materials and processes on an atomistic level. The interactions between atoms and electrons are governed by the laws of quantum mechanics; hence, accurate and efficient techniques for solving the basic quantum-mechanical equations for complex many-atom, many-electron systems must be developed. Density functional theory (DFT) marks a decisive breakthrough in these efforts, and in the past decade DFT has had a rapidly growing impact not only on fundamental but also industrial research. This article discusses the fundamental principles of DFT and the highly efficient computational tools that have been developed for its application to complex problems in materials science. Also highlighted are state-ofthe-art applications in many areas of materials research, such as structural materials, catalysis and surface science, nanomaterials, and biomaterials and geophysics.},
  file = {/Users/shyue/Zotero/storage/P7I4WFUG/Hafner et al. - 2006 - Toward Computational Materials Design The Impact .pdf},
  journal = {MRS Bulletin},
  language = {en},
  number = {9}
}

@article{hafnerUnderstandingComplexMetallic2003,
  title = {Understanding the Complex Metallic Element {{Mn}}. {{II}}. {{Geometric}} Frustration in {$\beta$}-{{Mn}}, Phase Stability, and Phase Transitions},
  author = {Hafner, J. and Hobbs, D.},
  year = {2003},
  month = jul,
  volume = {68},
  pages = {1--15},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.68.014408},
  file = {/Users/shyue/Zotero/storage/76ISL7M4/2003 - Hafner, Hobbs - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {1}
}

@article{hagiwaraIonicLiquidsElectrochemical2007,
  title = {Ionic Liquids for Electrochemical Devices},
  author = {Hagiwara, R and Lee, J S},
  year = {2007},
  volume = {75},
  pages = {23--34},
  journal = {Electrochemistry}
}

@article{haileSolidAcidProton2007,
  title = {Solid Acid Proton Conductors: From Laboratory Curiosities to Fuel Cell Electrolytes},
  author = {Haile, Sossina M. and Chisholm, Calum R. I. and Sasaki, Kenji and a. Boysen, Dane and Uda, Tetsuya},
  year = {2007},
  volume = {134},
  pages = {17},
  issn = {1359-6640},
  doi = {10.1039/b604311a},
  abstract = {The compound CsH2PO4 has emerged as a viable electrolyte for intermediate temperature (200\textendash 300 1C) fuel cells. In order to settle the question of the high temperature behavior of this material, conductivity measurements were performed by two-point AC impedance spectroscopy under humidified conditions (p[H2O] = 0.4 atm). A transition to a stable, high conductivity phase was observed at 230 1C, with the conductivity rising to a value of 2.2 102 S cm1 at 240 1C and the activation energy of proton transport dropping to 0.42 eV. In the absence of active humidification, dehydration of CsH2PO4 does indeed occur, but, in contradiction to some suggestions in the literature, the dehydration process is not responsible for the high conductivity at this temperature. Electrochemical characterization by galvanostatic current interrupt (GCI) methods and three-point AC impedance spectroscopy (under uniform, humidified gases) of CsH2PO4 based fuel cells, in which a composite mixture of the electrolyte, Pt supported on carbon, Pt black and carbon black served as the electrodes, showed that the overpotential for hydrogen electrooxidation was virtually immeasurable. The overpotential for oxygen electroreduction, however, was found to be on the order of 100 mV at 100 mA cm2. Thus, for fuel cells in which the supported electrolyte membrane was only 25 mm in thickness and in which a peak power density of 415 mW cm2 was achieved, the majority of the overpotential was found to be due to the slow rate of oxygen electrocatalysis. While the much faster kinetics at the anode over those at the cathode are not surprising, the result indicates that enhancing power output beyond the present levels will require improving cathode properties rather than further lowering the electrolyte thickness. In addition to the characterization of the transport and electrochemical properties of CsH2PO4, a discussion of the entropy of the superprotonic transition and the implications for proton transport is presented.},
  file = {/Users/shyue/Zotero/storage/ETPJ25NJ/2007 - Haile et al. - Faraday Discussions.pdf},
  journal = {Faraday Discussions}
}

@article{hainesSynthesisDesignSuperhard2001,
  title = {Synthesis and {{Design}} of {{Superhard Materials}}},
  author = {Haines, J and L{\'e}ger, Jm and Bocquillon, G},
  year = {2001},
  month = aug,
  volume = {31},
  pages = {1--23},
  issn = {1531-7331, 1545-4118},
  doi = {10.1146/annurev.matsci.31.1.1},
  file = {/Users/shyue/Zotero/storage/F5ZY5FIJ/Haines et al. - 2001 - Synthesis and Design of Superhard Materials.pdf},
  journal = {Annual Review of Materials Research},
  language = {en},
  number = {1}
}

@article{haIntegratedFirstPrinciples2016,
  title = {An Integrated First Principles and Experimental Investigation of the Relationship between Structural Rigidity and Quantum Efficiency in Phosphors for Solid State Lighting},
  author = {Ha, Jungmin and Wang, Zhenbin and Novitskaya, Ekaterina and Hirata, Gustavo A. and Graeve, Olivia A. and Ong, Shyue Ping and McKittrick, Joanna},
  year = {2016},
  month = nov,
  volume = {179},
  pages = {297--305},
  issn = {00222313},
  doi = {10.1016/j.jlumin.2016.07.006},
  abstract = {In this paper, we outline an integrated approach for exploring novel near-UV excited phosphors. To test the hypothesis of whether high host structural rigidity results in phosphors with high quantum efficiency ({$\Phi$}), we calculated the Debye temperatures ({$\Theta$}) for 27 host materials using density functional theory calculations. We identified Eu2+- activated Ca7Mg(SiO4)4 and CaMg(SiO3)2 as having a relatively high {$\Theta$} = 601 K and 665 K, respectively, and predicted excitation energies of 3.18 eV (337 nm) and 3.29 eV (377 nm), respectively, both of which are in good agreement with the results of photoluminescence spectroscopy. However, the measured {$\Phi$} for these two phosphors was \textbackslash textless 30\%, which indicates that {$\Theta$} alone is not a sufficient condition for a high {$\Phi$}. This work demonstrates the potential of combined first-principles calculations and experiments in the discovery and design of novel near-UV excited phosphors.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/UASYIVI4/2016 - Ha et al. - Journal of Luminescence.pdf},
  journal = {Journal of Luminescence},
  keywords = {corresponding}
}

@article{hajinazarStratifiedConstructionNeural2017,
  ids = {hajinazarStratifiedConstructionNeural2017a},
  title = {Stratified Construction of Neural Network Based Interatomic Models for Multicomponent Materials},
  author = {Hajinazar, Samad and Shao, Junping and Kolmogorov, Aleksey N.},
  year = {2017},
  month = jan,
  volume = {95},
  pages = {014114},
  doi = {10.1103/PhysRevB.95.014114},
  abstract = {Recent application of neural networks (NNs) to modeling interatomic interactions has shown the learning machines' encouragingly accurate performance for select elemental and multicomponent systems. In this study we explore the possibility of building a library of NN-based models by introducing a hierarchical NN training. In such a stratified procedure NNs for multicomponent systems are obtained by sequential training from the bottom up: first unaries, then binaries, and so on. Advantages of constructing NN sets with shared parameters include acceleration of the training process and intact description of the constituent systems. We use an automated generation of diverse structure sets for NN training on density functional theory-level reference energies. In the test case of Cu, Pd, Ag, Cu-Pd, Cu-Ag, Pd-Ag, and Cu-Pd-Ag systems, NNs trained in the traditional and stratified fashions are found to have essentially identical accuracy for defect energies, phonon dispersions, formation energies, etc. The models' robustness is further illustrated via unconstrained evolutionary structure searches in which the NN is used for the local optimization of crystal unit cells.},
  file = {/Users/shyue/Zotero/storage/URYYD4R5/Hajinazar et al. - 2017 - Stratified construction of neural network based in.pdf},
  journal = {Physical Review B},
  number = {1}
}

@article{hakariStructuralElectronicStateChanges2017,
  title = {Structural and {{Electronic}}-{{State Changes}} of a {{Sulfide Solid Electrolyte}} during the {{Li Deinsertion}}\textendash{{Insertion Processes}}},
  author = {Hakari, Takashi and Deguchi, Minako and Mitsuhara, Kei and Ohta, Toshiaki and Saito, Kohei and Orikasa, Yuki and Uchimoto, Yoshiharu and Kowada, Yoshiyuki and Hayashi, Akitoshi and Tatsumisago, Masahiro},
  year = {2017},
  month = may,
  pages = {acs.chemmater.7b00551},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.7b00551},
  abstract = {All-solid-state batteries with sulfide solid electrolytes (SEs) are promising next-generation energy storage devices that are safe and have a cycle life and energy densities. To improve their electrochemical performances, we investigated the electrochemical reactions of the SEs and their structural changes. The detailed changes in the structure and electronic states have not yet been measured experimentally because of the difficulty in observing the microscopic area formed at the interface between the electrode materials and the SEs. Thus, we prepared composite electrodes composed of Li 3 PS 4 SE and carbon to increase the electrochemical reaction area. The structural and electronic-state changes in Li 3 PS 4 during the Li deinsertion-insertion processes were revealed using X-ray diffraction and Raman, X-ray photoelectron, and X-ray absorption spectroscopies. We found that the sulfide ions in Li 3 PS 4 contribute to charge compensation during the charge-discharge processes. The S-S bonds between PS 4 units associate and dissociate via the retention of the covalent bonds between the P atoms and S-S bonds. Although the anion redox behavior is generally discussed with regard to transition metal chalcogenides, here we first report the reversible association and dissociation of S-S bonds in typical element compounds. This knowledge contributes to an improved understanding of the anion redox reactions and the interfacial resistances between high-voltage positive electrodes and SEs.},
  file = {/Users/shyue/Zotero/storage/2FE4PSZS/2017 - Hakari et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{haleFixedPointContinuationMethod2007,
  title = {A {{Fixed}}-{{Point Continuation Method}} for 1 -{{Regularized Minimization}} with {{Applications}} to {{Compressed Sensing}}},
  author = {Hale, Elaine T and Yin, Wotao and Zhang, Yin},
  year = {2007},
  abstract = {We consider solving minimization problems with `1-regularization: min kxk1 + f(x); particularly for f(x) = 1 2kAx bk2 M, where A 2 Rmn and m \textbackslash textless n. Our goal is to construct ecient and robust algorithms for solving large-scale problems with dense data, and our approach is based on two powerful algorithmic ideas: operator-splitting and continuation. This paper establishes, among other results, q-linear convergence rates for our algorithm applied to problems with f(x) convex, but not necessarily strictly convex. We present numerical results for several types of compressed sensing problems, and show that our algorithm compares favorably with several state-of-the-art algorithms when applied to large-scale problems with noisy data.},
  file = {/Users/shyue/Zotero/storage/UH6VE54I/2007 - Hale, Yin, Zhang - CAAM Technical Report.pdf},
  journal = {CAAM Technical Report},
  keywords = {1 regularization,continuation,fixed point algorithm,q-linear convergence},
  number = {x}
}

@article{hallRoleWaterReversible2017,
  title = {The {{Role}} of {{Water}} in the {{Reversible Optoelectronic Degradation}} of {{Hybrid Perovskites}} at {{Low Pressure}}},
  author = {Hall, Genevieve N. and Stuckelberger, Michael and Nietzold, Tara and Hartman, Jessi and Park, Ji-Sang and Werner, J{\'e}r{\'e}mie and Niesen, Bjoern and Cummings, Marvin L. and Rose, Volker and Ballif, Christophe and Chan, Maria K. and Fenning, David P. and Bertoni, Mariana I.},
  year = {2017},
  month = nov,
  volume = {121},
  pages = {25659--25665},
  issn = {1932-7447},
  doi = {10.1021/acs.jpcc.7b06402},
  journal = {The Journal of Physical Chemistry C},
  number = {46}
}

@article{hallsComparisonPerformanceLocal1998,
  title = {Comparison of the Performance of Local, Gradient-Corrected, and Hybrid Density Functional Models in Predicting Infrared Intensities},
  author = {Halls, Mathew D and Schlegel, H Bernhard},
  year = {1998},
  volume = {109},
  pages = {10587--10593},
  issn = {00219606},
  doi = {10.1063/1.476518},
  file = {/Users/shyue/Zotero/storage/69QFBY8J/1998 - Halls, Schlegel - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  number = {24}
}

@article{hamaniNaxVO2PossibleElectrode2011,
  title = {{{NaxVO2}} as Possible Electrode for {{Na}}-Ion Batteries},
  author = {Hamani, David and Ati, Mohamed and Tarascon, Jean-Marie and Rozier, Patrick},
  year = {2011},
  month = sep,
  volume = {13},
  pages = {938--941},
  issn = {13882481},
  abstract = {We report the electrochemical properties vs. Na of the layered NaxVO2 phases having either octahedral or trigonal prismatic symmetries. Both phases can reversibly insert 0.5 Na atom per unit formula leading to sustained reversible capacities of nearly 120 mAh/g. Their voltage profile shows numerous voltage steps being mainly associated to subtle ordering of the Na ions within the layers while each phase preserves its initial structure through the entire Na insertion\textendash deinsertion process.},
  journal = {Electrochemistry Communications},
  keywords = {electrochemical process,electrode materials,insertion compound,na batteries,naxvo2 phases},
  number = {9}
}

@article{hameletEffectsModerateThermal2009,
  title = {The Effects of Moderate Thermal Treatments under Air on {{LiFePO4}}-Based Nano Powders},
  author = {Hamelet, St{\'e}phane and Gibot, Pierre and {Casas-Cabanas}, Montse and Bonnin, Dominique and Grey, Clare P. and Cabana, Jordi and Leriche, Jean-Bernard and {Rodriguez-Carvajal}, Juan and Courty, Matthieu and Levasseur, St{\'e}phane and Carlach, Philippe and Van Thournout, Mich{\`e}le and Tarascon, Jean-Marie and Masquelier, Christian},
  year = {2009},
  volume = {19},
  pages = {3979},
  issn = {0959-9428},
  doi = {10.1039/b901491h},
  file = {/Users/shyue/Zotero/storage/3XRMQM5B/2009 - Hamelet et al. - Journal of Materials Chemistry.pdf},
  journal = {Journal of Materials Chemistry},
  number = {23}
}

@article{hameletExistenceSuperstructuresDue2010,
  title = {Existence of {{Superstructures Due}} to {{Large Amounts}} of {{Fe Vacancies}} in the {{LiFePO}} 4 -{{Type Framework}}},
  author = {Hamelet, S. and {Casas-Cabanas}, M. and Dupont, L. and Davoisne, C. and Tarascon, J. M. and Masquelier, C.},
  year = {2010},
  month = dec,
  pages = {101214135337042},
  issn = {0897-4756},
  doi = {10.1021/cm102511m},
  abstract = {LiFePO4 has been under intense scrutiny over the past decade because it stands as an attractive positive electrode material for the next generation of Li-ion batteries to power electric vehicles and hybrid electric vehicles, hence the importance of its thermal behavior. The reactivity of LiFePO4 with air at moderate temperatures is shown to be dependent on its particle size. For nanosized materials, a progressive displacement of Fe from the core structure leading to a composite made of nanosize Fe2O3 and highly defective, oxidized LixFeyPO4 compositions, among which the ``ideal'' formula LiFe2/3PO4. Herein we report, from both temperature-controlled X-ray diffraction and electronic diffraction microscopy, that these off-stoichiometry olivine-type compounds show a defect ordering resulting in the formation of a superstructure. Such a finding shows striking similarities with the temperature-driven oxidation of fayalite Fe2SiO4 (another olivine) to structurally defective laihunite, reported in the literature three decades ago.},
  file = {/Users/shyue/Zotero/storage/MH5V3YE6/2010 - Hamelet et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{hammerImprovedAdsorptionEnergetics1999,
  title = {Improved Adsorption Energetics within Density-Functional Theory Using Revised {{Perdew}}-{{Burke}}-{{Ernzerhof}} Functionals},
  author = {Hammer, B. and Hansen, L. and N{\o}rskov, J.},
  year = {1999},
  month = mar,
  volume = {59},
  pages = {7413--7421},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.59.7413},
  journal = {Physical Review B},
  number = {11}
}

@article{hammerTheoreticalSurfaceScience2000,
  title = {Theoretical Surface Science and Catalysis \textemdash{} Calculations and Concepts},
  author = {Hammer, B. and Norskov, J.K.},
  year = {2000},
  volume = {45},
  pages = {71--129},
  issn = {03600564},
  doi = {http://dx.doi.org/10.1016/S0360-0564(02)45013-4},
  abstract = {A review, with 146 refs., is given on how calculational methods in close conjunction with expts. can be used to develop some useful concepts to describe and understand adsorption and reactions on surfaces. The application of d. functional theory to calc. adsorption properties, reaction pathways, and activation energies for surface chem. reactions is reviewed. Particular emphasis is placed on developing concepts that can be used to understand and predict variations in reactivity from one transition metal to the next or the effects of alloying, surface structure, and adsorbate-adsorbate interactions on the reactivity. Most examples discussed are concerned with the catalytic properties of transition metal surfaces, but the calculational approach and the concepts developed to understand trends in reactivity for metals can also be used for sulfide and oxide catalysts. (c) 2000 Academic Press. [on SciFinder(R)]},
  journal = {Advances in Catalysis}
}

@article{hammerWhyGoldNoblest1995,
  title = {Why Gold Is the Noblest of All the Metals},
  author = {Hammer, B. and Norskov, J. K.},
  year = {1995},
  month = jul,
  volume = {376},
  pages = {238--240},
  issn = {0028-0836, 1476-4687},
  doi = {10.1038/376238a0},
  file = {/Users/shyue/Zotero/storage/LNY76C96/Hammer and Norskov - 1995 - Why gold is the noblest of all the metals.pdf},
  journal = {Nature},
  language = {en},
  number = {6537}
}

@article{hammondStructuralChemistryNaCoPO41996,
  title = {Structural Chemistry of {{NaCoPO4}}},
  author = {Hammond, R. and Barbier, J.},
  year = {1996},
  month = jun,
  volume = {52},
  pages = {440--449},
  issn = {01087681},
  doi = {10.1107/S0108768195016259},
  abstract = {Sodium cobalt phosphate, NaCoPO4, occurs as two different polymorphs which transform reversibly at 998 K. The crystal structures of both polymorphs have been determined by single-crystal X-ray diffraction. The low-temperature form [alpha]-NaCoPO4 crystallizes in the space group Pnma with cell parameters: a = 8.871 (3), b = 6.780 (3), c = 5.023 (1) A, and Z = 4 [wR(F2) = 0.0653 for all 945 independent reflections]. The [alpha]-phase contains octahedrally coordinated Co and Na atoms and tetrahedrally coordinated P atoms, and is isostructural with maracite, NaMnPO4. The structure of high-temperature [beta]-NaCoPO4 is hexagonal with space group P65 and cell parameters: a = 10.166 (1), c = 23.881 (5) A, and Z = 24 [wR(F2) = 0.0867 for 4343 unique reflections]. The [beta]-phase belongs to the large family of stuffed tridymites, with the P and Co atoms occupying tetrahedral sites and the Na atoms located in the cavities of the tetrahedral framework. The long c axis corresponds to a 3 x superstructure of the basic tridymite framework (c [asymptotically equal to] 8 A) and is caused by the displacement of the Na atoms, tetrahedral tilts and strong distortions of the CoO4 tetrahedra. A bond-valence analysis of these phases reveals that the polymorphism in NaCoPO4 is due in part to over-/underbonding of the Na atom in the low-/high-temperature structures, respectively.},
  file = {/Users/shyue/Zotero/storage/9VWV8MSG/1996 - Hammond, Barbier - Acta Crystallographica Section B Structural Science.pdf},
  journal = {Acta Crystallographica Section B Structural Science},
  number = {3}
}

@article{hanBiTextlesssupTextgreater32017,
  title = {Toward {{Bi}} \textbackslash textlesssup\textbackslash textgreater3+\textbackslash textless/Sup\textbackslash textgreater {{Red Luminescence}} with {{No Visible Reabsorption}} through {{Manageable Energy Interaction}} and {{Crystal Defect Modulation}} in {{Single Bi}} \textbackslash textlesssup\textbackslash textgreater3+\textbackslash textless/Sup\textbackslash textgreater -{{Doped ZnWO}} \textbackslash textlesssub\textbackslash textgreater4\textbackslash textless/Sub\textbackslash textgreater {{Crystal}}},
  author = {Han, Jin and Li, Lejing and Peng, Mingying and Huang, Bolong and Pan, Fengjuan and Kang, Fengwen and Li, Liyi and Wang, Jing and Lei, Bingfu},
  year = {2017},
  pages = {acs.chemmater.7b02979},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.7b02979},
  file = {/Users/shyue/Zotero/storage/UEVKP9DW/2017 - Han et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{hanDeterminationOxidationPotentials2003,
  title = {Determination of the Oxidation Potentials of Organic Benzene Derivatives: Theory and Experiment},
  author = {Han, Y K and Jung, J and Cho, J J and Kim, H J},
  year = {2003},
  month = jan,
  volume = {368},
  pages = {601--608},
  issn = {0009-2614},
  doi = {10.1016/S0009-2614(02)01857-2},
  abstract = {We have calculated the IP, DeltaG(e), and E-ox, values for 10 mono-substituted benzene molecules and compared them with experimental values obtained by linear sweep voltammetry. The E-ox. values were evaluated using the density functional method and thermodynamic cycles. The relative oxidation potentials are in close agreement with experimental values, while the UB3LYP/6-31+G(d) approach shows the absolute E-ox, values to be lower by about 0.9 V. Consideration of bulk solvent effects is important to fully describe the experimental variation in E-ox. The HOMO, NBO, and Wiberg bond index were analyzed to investigate the changes when moving from neutral to cationic molecules. (C) 2002 Elsevier Science B.V. All rights reserved.},
  file = {/Users/shyue/Zotero/storage/VTGLA8JU/2003 - Han et al. - Chemical Physics Letters.pdf},
  journal = {Chemical Physics Letters}
}

@article{hanElectrochemicalStabilityLi2016,
  title = {Electrochemical {{Stability}} of {{Li}} 10 {{GeP}} 2 {{S}} 12 and {{Li}} 7 {{La}} 3 {{Zr}} 2 {{O}} 12 {{Solid Electrolytes}}},
  author = {Han, Fudong and Zhu, Yizhou and He, Xingfeng and Mo, Yifei and Wang, Chunsheng},
  year = {2016},
  month = apr,
  volume = {6},
  pages = {1501590},
  issn = {16146832},
  doi = {10.1002/aenm.201501590},
  file = {/Users/shyue/Zotero/storage/FXGVCSXQ/2016 - Han et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials},
  number = {8}
}

@article{hanFacileLithiumIon2014,
  title = {Facile {{Lithium Ion Transport}} through {{Superionic Pathways Formed}} on the {{Surface}} of {{Li}} 3 {{V}} 2 ({{PO}} 4 ) 3 /{{C}} for {{High Power Li Ion Battery}}},
  author = {Han, Dong-Wook and Lim, Sung-Jin and Kim, Yong-Il and Kang, Seung Ho and Lee, Yoon Cheol and Kang, Yong-mook},
  year = {2014},
  month = jun,
  volume = {26},
  pages = {3644--3650},
  issn = {0897-4756},
  doi = {10.1021/cm500509q},
  abstract = {We report a new discovery for enhancing Li ion transport at the surface of Li3V2(PO4)3 particles through superionic pathways built along an ionic conductor. The Li3V1.95Zr0.05(PO4)3/C composite has much higher initial discharge capacity, superior rate-capability, and excellent cycling performance when compared with pristine Li3V2(PO4)3/C. This is partly due to the occupation of vanadium sites by Zr4+ ions in the Li3V2(PO4)3 host crystals and facile Li ion migration through a LiZr2(PO4)3-like secondary phase that forms on the surface of the Li3V1.95Zr0.05(PO4)3 particles. Our findings about high Li ion transport and structure stabilization induced by Zr incorporation suggests a breakthrough strategy for achieving high-power Li rechargeable batteries using NASICON-structured cathode materials in combination with nanoarchitecture tailoring.},
  file = {/Users/shyue/Zotero/storage/BZ8FI2GF/2014 - Han et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {12}
}

@article{hanHighElectronicConductivity2019,
  title = {High Electronic Conductivity as the Origin of Lithium Dendrite Formation within Solid Electrolytes},
  author = {Han, Fudong and Westover, Andrew S. and Yue, Jie and Fan, Xiulin and Wang, Fei and Chi, Miaofang and Leonard, Donovan N. and Dudney, Nancy J. and Wang, Howard and Wang, Chunsheng},
  year = {2019},
  month = mar,
  volume = {4},
  pages = {187},
  issn = {2058-7546},
  doi = {10.1038/s41560-018-0312-z},
  abstract = {Despite its importance in lithium batteries, the mechanism of Li dendrite growth is not well understood. Here the authors study three representative solid electrolytes with neutron depth profiling and identify high electronic conductivity as the root cause for the dendrite issue.},
  copyright = {2019 The Author(s), under exclusive licence to Springer Nature Limited},
  file = {/Users/shyue/Zotero/storage/R9MG5SYS/Han et al. - 2019 - High electronic conductivity as the origin of lith.pdf;/Users/shyue/Zotero/storage/DU2X5LEH/s41560-018-0312-z.html},
  journal = {Nature Energy},
  language = {En},
  number = {3}
}

@article{hanHighPerformanceP2phase2015,
  title = {High {{Performance P2}}-Phase {{Na2}}/{{3Mn0}}.{{8Fe0}}.{{1Ti0}}.{{1O2 Cathode Material}} for {{Ambient Temperature Na}}-{{Ion Batteries}}},
  author = {Han, Man Huon and Gonzalo, Elena and Sharma, Neeraj and {Lopez del Amo}, Juan Miguel and Armand, Michel and Avdeev, Maxim and Saiz Garitaonandia, Jose Javier and Rojo, Teofilo},
  year = {2015},
  pages = {acs.chemmater.5b03276},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b03276},
  file = {/Users/shyue/Zotero/storage/W4PSTMQ9/2015 - Han et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{hankenComputationalStudyEnergetics2011,
  title = {Computational Study of the Energetics of Charge and Cation Mixing in {{U}} \textbackslash textlessmath Display="inline"\textbackslash textgreater \textbackslash textlessmsub\textbackslash textgreater \textbackslash textlessmrow/\textbackslash textgreater \textbackslash textlessmrow\textbackslash textgreater \textbackslash textlessmn\textbackslash textgreater1\textbackslash textless/Mn\textbackslash textgreater \textbackslash textlessmo\textbackslash textgreater-\textbackslash textless/Mo\textbackslash textgreater \textbackslash textlessmi\textbackslash textgreaterx\textbackslash textless/Mi\textbackslash textgreater \textbackslash textless/Mrow\textbackslash textgreater \textbackslash textless/Msub\textbackslash textgreater \textbackslash textless/Math\textbackslash textgreater {{Ce}} \textbackslash textlessmath Display="inline"\textbackslash textgreater \textbackslash textlessmsub\textbackslash textgreater \textbackslash textlessmrow/\textbackslash textgreater \textbackslash textlessmi\textbackslash textgreaterx\textbackslash textless/Mi\textbackslash textgreater \textbackslash textless/Msub\textbackslash textgreater \textbackslash textless/Math\textbackslash textgreater {{O}} \textbackslash textlessmath Disp},
  author = {Hanken, B. E. and Stanek, C. R. and {Gr{\o}nbech-Jensen}, N. and Asta, M.},
  year = {2011},
  month = aug,
  volume = {84},
  pages = {085131},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.84.085131},
  journal = {Physical Review B},
  number = {8}
}

@article{hanLithiumIonIntercalation2009,
  title = {Lithium {{Ion Intercalation Performance}} of {{Niobium Oxides}}: {{KNb}} 5 {{O}} 13 and {{K}} 6 {{Nb}} 10.8 {{O}} 30},
  author = {Han, Jian-Tao and Liu, Dong-Qiang and Song, Sang-Hoon and Kim, Youngsik and Goodenough, John B.},
  year = {2009},
  month = oct,
  volume = {21},
  pages = {4753--4755},
  issn = {0897-4756},
  doi = {10.1021/cm9024149},
  file = {/Users/shyue/Zotero/storage/CVXG6WVB/2009 - Han et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {20}
}

@article{hannahBalanceIntercalationConversion2018,
  title = {On the {{Balance}} of {{Intercalation}} and {{Conversion Reactions}} in {{Battery Cathodes}}},
  author = {Hannah, Daniel C. and Sai Gautam, Gopalakrishnan and Canepa, Pieremanuele and Ceder, Gerbrand},
  year = {2018},
  volume = {1800379},
  pages = {1800379},
  issn = {16146832},
  doi = {10.1002/aenm.201800379},
  file = {/Users/shyue/Zotero/storage/XM4QC6FN/2018 - Hannah et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials},
  keywords = {batteries,cathodes,conversion reactions,density functional theory,thermodynamics}
}

@article{hanNegatingInterfacialImpedance2016,
  title = {Negating Interfacial Impedance in Garnet-Based Solid-State {{Li}} Metal Batteries},
  author = {Han, Xiaogang and Gong, Yunhui and Fu, Kun (Kelvin) and He, Xingfeng and Hitz, Gregory T. and Dai, Jiaqi and Pearse, Alex and Liu, Boyang and Wang, Howard and Rubloff, Gary and Mo, Yifei and Thangadurai, Venkataraman and Wachsman, Eric D. and Hu, Liangbing},
  year = {2016},
  volume = {1},
  issn = {1476-1122},
  doi = {10.1038/nmat4821},
  file = {/Users/shyue/Zotero/storage/Y2VNCAVY/2016 - Han et al. - Nature Materials.pdf},
  journal = {Nature Materials},
  number = {December}
}

@article{hannewaldInitioTheoryChargecarrier2004,
  title = {Ab Initio Theory of Charge-Carrier Conduction in Ultrapure Organic Crystals},
  author = {Hannewald, K. and a. Bobbert, P.},
  year = {2004},
  volume = {85},
  pages = {1535},
  issn = {00036951},
  doi = {10.1063/1.1776335},
  abstract = {We present an ab initio description of charge-carrier mobilities in organic molecular crystals of high purity. Our approach is based on Holstein's original concept of small-polaron bands but generalized with respect to the inclusion of nonlocal electron\textendash phonon coupling. By means of an explicit expression for the mobilities as a function of temperature in combination with ab initio calculations of the material parameters, we demonstrate the predictive power of our theory by applying it to naphthalene. The results show a good qualitative agreement with experiment and provide insight into the difference between electron and hole mobilities as well as their peculiar algebraic and anisotropic temperature dependencies.},
  file = {/Users/shyue/Zotero/storage/CJZX4N9D/2004 - Hannewald, Bobbert - Applied Physics Letters.pdf},
  journal = {Applied Physics Letters},
  number = {9}
}

@article{hanNewAnodeFramework2011,
  title = {New Anode Framework for Rechargeable Lithium Batteries},
  author = {Han, Jian Tao and Huang, Yun Hui and Goodenough, John B.},
  year = {2011},
  volume = {23},
  pages = {2027--2029},
  issn = {08974756},
  doi = {10.1021/cm200441h},
  abstract = {In this paper, we report on a new Li-insertion anode TNO having a Wadsley shear structure. The size, the carbon coat of the electrode materials, and the layered spacing are shown in Figure 1c-e, respectively.Our strategy in this work was threefold: (i) the monoclinic (C2/m) TNOcrystal structure possesses disordered Nb and Ti atoms and a 2D interstitial space for Li insertion; moreover, provided about 5 Li/formula unit can be inserted, it would provide a high theoretical capacity of 387.6 (mA h)/g for overlapping Ti(IV)/Ti(III), Nb(V)/Nb(IV), and Nb(IV)/Nb(III) redox couples; (ii) replacing 10\% Ti(IV) with Nb(IV) can be expected to transform insulating TNO into conducting DTNO; and (iii) carbon coating not only improves the composite electronic conductivity; it also helps to stabilize the Nb(IV) valence state.},
  file = {/Users/shyue/Zotero/storage/63X4Z9ET/2011 - Han, Huang, Goodenough - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {framework,Li-insertion anode,Lithium battery,TiNb2O7},
  number = {8}
}

@article{hapiotElectrochemicalReactivityRoomtemperature2008,
  title = {Electrochemical Reactivity in Room-Temperature Ionic Liquids},
  author = {Hapiot, P and Lagrost, C},
  year = {2008},
  volume = {108},
  pages = {2238--2264},
  file = {/Users/shyue/Zotero/storage/MLN89IFD/2008 - Hapiot, Lagrost - Chemical Reviews.pdf},
  journal = {Chemical Reviews},
  keywords = {ELECTRON-TRANSFER REACTIONS,SUM-FREQUENCY GENERAT}
}

@article{hardingEvidenceCatalyzedOxidation2012,
  title = {Evidence of Catalyzed Oxidation of {{Li}}(2){{O}}(2) for Rechargeable {{Li}}-Air Battery Applications.},
  author = {Harding, Jonathon R and Lu, Yi-Chun and Tsukada, Yasuhiro and {Shao-Horn}, Yang},
  year = {2012},
  month = jun,
  pages = {10540--10546},
  issn = {1463-9084},
  doi = {10.1039/c2cp41761h},
  abstract = {The oxidation kinetics of Li(2)O(2) was studied in a carbonate-free electrolyte using electrodes consisting of non-catalyzed and catalyzed Vulcan carbon (VC) and chemically synthesized Li(2)O(2) particles. VC and Au nanoparticles supported on VC (Au/C) were fairly inactive for catalyzing the oxidation of Li(2)O(2), where oxidation currents greater than 10 mA g(carbon)(-1) were found only at voltages equal to and greater than 4.0 V vs. Li (V(Li)). Pt and Ru nanoparticles supported on VC (Pt/C and Ru/C) could significantly increase the kinetics of Li(2)O(2) oxidation, where Li(2)O(2) could be removed largely at voltages below 4 V(Li). In addition, Pt/C and Ru/C showed quick initiation of Li(2)O(2) oxidation in contrast to VC and Au/C.},
  file = {/Users/shyue/Zotero/storage/LA67754W/2012 - Harding et al. - Physical chemistry chemical physics PCCP.pdf},
  journal = {Physical chemistry chemical physics : PCCP},
  pmid = {22751524}
}

@article{hartAlgorithmGeneratingDerivative2008,
  title = {Algorithm for Generating Derivative Structures},
  author = {Hart, Gus L. W. and Forcade, Rodney W.},
  year = {2008},
  volume = {77},
  pages = {1--12},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.77.224115},
  abstract = {We present an algorithm for generating all derivative superstructures\textemdash for arbitrary parent structures and for any number of atom types. This algorithm enumerates superlattices and atomic configurations in a geometryindependent way. The key concept is to use the quotient group associated with each superlattice to determine all unique atomic configurations. The run time of the algorithm scales linearly with the number of unique structures found.},
  file = {/Users/shyue/Zotero/storage/44GJ2DXM/2008 - Hart, Forcade - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {22}
}

@article{hartEvolutionaryApproachDetermining2005,
  title = {Evolutionary Approach for Determining First-Principles Hamiltonians.},
  author = {Hart, Gus L W and Blum, Volker and Walorski, Michael J and Zunger, Alex},
  year = {2005},
  month = may,
  volume = {4},
  pages = {391--4},
  issn = {1476-1122},
  doi = {10.1038/nmat1374},
  abstract = {Modern condensed-matter theory from first principles is highly successful when applied to materials of given structure-type or restricted unit-cell size. But this approach is limited where large cells or searches over millions of structure types become necessary. To treat these with first-principles accuracy, one 'coarse-grains' the many-particle Schrodinger equation into 'model hamiltonians' whose variables are configurational order parameters (atomic positions, spin and so on), connected by a few 'interaction parameters' obtained from a microscopic theory. But to construct a truly quantitative model hamiltonian, one must know just which types of interaction parameters to use, from possibly 10(6)-10(8) alternative selections. Here we show how genetic algorithms, mimicking biological evolution ('survival of the fittest'), can be used to distil reliable model hamiltonian parameters from a database of first-principles calculations. We demonstrate this for a classic dilemma in solid-state physics, structural inorganic chemistry and metallurgy: how to predict the stable crystal structure of a compound given only its composition. The selection of leading parameters based on a genetic algorithm is general and easily applied to construct any other type of complex model hamiltonian from direct quantum-mechanical results.},
  file = {/Users/shyue/Zotero/storage/QQLR2MXF/2005 - Hart et al. - Nature materials.pdf},
  journal = {Nature materials},
  number = {5},
  pmid = {15834412}
}

@article{hartGeneratingDerivativeStructures2009,
  title = {Generating Derivative Structures from Multilattices: {{Algorithm}} and Application to Hcp Alloys},
  author = {Hart, Gus and Forcade, Rodney},
  year = {2009},
  month = jul,
  volume = {80},
  pages = {1--8},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.80.014120},
  abstract = {We present an algorithm for generating all derivative superstructures of a nonprimitive parent lattice. The algorithm has immediate application in important materials design problems such as modeling hexagonalclose- packed hcp alloys. Extending the work of Hart and Forcade Phys. Rev. B 77, 224115 2008 which applies only to Bravais lattices, this approach applies to arbitrary multilattices. The algorithm enumerates superlattices and atomic configurations using permutation groups rather than direct geometric comparisons. The key concept is to use the quotient group associated with each superlattice to determine all unique atomic configurations. The algorithm is very efficient; the run time scales linearly with the number of unique structures found. We demonstrate the algorithm in the important case of hcp-derived superstructures. In the list of enumerated hexagonal-close-packed derivative superstructures, we predict several as-yet-unobserved structures as likely candidates for new intermetallic prototypes.},
  file = {/Users/shyue/Zotero/storage/9ENKM7TY/2009 - Hart, Forcade - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {1}
}

@article{hartGeneratingDerivativeStructures2012,
  title = {Generating Derivative Structures at a Fixed Concentration},
  author = {Hart, Gus L.W. and Nelson, Lance J and Forcade, Rodney W},
  year = {2012},
  month = jun,
  volume = {59},
  pages = {101--107},
  issn = {09270256},
  doi = {10.1016/j.commatsci.2012.02.015},
  abstract = {We present an algorithm for generating derivative superstructures for large unit cells at a fixed concentration. The algorithm is useful when partial crystallographic information of an ordered phase is known. This work builds on the previous work of Hart and Forcade [Phys. Rev. B 77 224115, 2008; Phys. Rev. B 80 014120, 2009]. This extension of the original algorithm provides amapping from atomic configurations to consecutive integers when only a subset (fixed concentration) of all possible configurations is under consideration. As in the earlier algorithm, this mapping results in a minimal hash table and perfect hash function that enables an efficient method for enumerating the configurations of large unit cells; the run time scales linearly with the number of symmetrically-distinct configurations. We demonstrate the algorithm for a proposed structure in the Ag\textendash Pt system comprising 32 atoms, with stoichiometry 15:17, a configuration space of !400,000.},
  file = {/Users/shyue/Zotero/storage/TKSEWVFV/2012 - Hart, Nelson, Forcade - Computational Materials Science.pdf},
  journal = {Computational Materials Science}
}

@article{hartiganAlgorithm136KMeans1979,
  title = {Algorithm {{AS}} 136: {{A K}}-{{Means Clustering Algorithm}}},
  author = {Hartigan, J. A. and Wong, M. A.},
  year = {1979},
  volume = {28},
  pages = {100},
  issn = {00359254},
  doi = {10.2307/2346830},
  journal = {Applied Statistics},
  number = {1}
}

@article{hartmannComprehensiveStudyCell2013,
  title = {A Comprehensive Study on the Cell Chemistry of the Sodium Superoxide ({{NaO2}}) Battery.},
  author = {Hartmann, Pascal and Bender, Conrad L and Sann, Joachim and D{\"u}rr, Anna Katharina and Jansen, Martin and Janek, J{\"u}rgen and Adelhelm, Philipp},
  year = {2013},
  month = jul,
  volume = {15},
  pages = {11661--72},
  issn = {1463-9084},
  doi = {10.1039/c3cp50930c},
  abstract = {This work reports on the cell chemistry of a room temperature sodium-oxygen battery using an electrolyte of diethylene glycol dimethyl ether (diglyme) and sodium trifluoromethanesulfonate (NaSO3CF3, sodium triflate). Different from lithium-oxygen cells, where lithium peroxide is found as the discharge product, sodium superoxide (NaO2) is formed in the present cell, with overpotentials as low as 100 mV during charging. Several analytical methods are used to follow the cell reaction during discharge and charge. Changes in structure and morphology are studied by SEM and XRD. It is found that NaO2 grows as cubic particles with feed sizes in the range of 10-50 {$\mu$}m; upon recharge the particles consecutively decompose. Pressure monitoring during galvanostatic cycling shows that the coulombic efficiency (e(-)/O2) for discharge and charge is approx. 1.0, the expected value for NaO2 formation. Also optical spectroscopy is identified as a convenient and useful tool to follow the discharge-charge process. The maximum discharge capacity is found to be limited by oxygen transport within the electrolyte soaked carbon fiber cathode and pore blocking near the oxygen interface is observed. Finally electrolyte decomposition and sodium dendrite growth are identified as possible reasons for the limited capacity retention of the cell. The occurrence of undesired side reactions is analyzed by DEMS measurements during cycling as well as by post mortem XPS investigations.},
  file = {/Users/shyue/Zotero/storage/LJMZ6FE3/2013 - Hartmann et al. - Physical chemistry chemical physics PCCP.pdf},
  journal = {Physical chemistry chemical physics : PCCP},
  number = {28},
  pmid = {23552701}
}

@article{hartmannRechargeableRoomtemperatureSodium2012,
  title = {A Rechargeable Room-Temperature Sodium Superoxide ({{NaO2}}) Battery},
  author = {Hartmann, Pascal and Bender, Conrad L. and Vra{\v c}ar, Milo{\v s} and D{\"u}rr, Anna Katharina and Garsuch, Arnd and Janek, J{\"u}rgen and Adelhelm, Philipp},
  year = {2012},
  month = dec,
  pages = {1--5},
  issn = {1476-1122},
  doi = {10.1038/nmat3486},
  abstract = {In the search for room-temperature batteries with high energy densities, rechargeable metal\textendash air (more precisely metal\textendash{} oxygen) batteries are considered as particularly attractive owing to the simplicity of the underlying cell reaction at first glance1. Atmospheric oxygen is used to form oxides during discharging, which\textemdash ideally\textemdash decompose reversibly during charging. Much work has been focused on aprotic Li\textendash O2 cells (mostly with carbonate-based electrolytes and Li2O2 as a potential discharge product), where large overpotentials are observed and a complex cell chemistry is found2. In fact, recent studies evidence that Li\textendash O2 cells suffer from irreversible electrolyte decomposition during cycling3. Here we report on a Na\textendash O2 cell reversibly discharging/charging at very low overpotentials (\textbackslash textless200 mV) and current densities as high as 0:2mAcm2 using a pure carbon cathode without an added catalyst. Crystalline sodium superoxide (NaO2) forms in a one-electron transfer step as a solid discharge product. This work demonstrates that substitution of lithium by sodium may offer an unexpected route towards rechargeable metal\textendash air batteries.},
  file = {/Users/shyue/Zotero/storage/UUFIKP96/2012 - Hartmann et al. - Nature Materials.pdf},
  journal = {Nature Materials},
  number = {December}
}

@article{hartungMechanismNaInsertion2016,
  title = {Mechanism of {{Na}} + {{Insertion}} in {{Alkali Vanadates}} and {{Its Influence}} on {{Battery Performance}}},
  author = {Hartung, Steffen and Bucher, Nicolas and Franklin, Joseph B. and Wise, Anna M. and Lim, Linda Y. and Chen, Han-Yi and Weker, Johanna Nelson and {Michel-Beyerle}, Maria-E. and Toney, Michael F. and Srinivasan, Madhavi},
  year = {2016},
  month = mar,
  volume = {201502336},
  pages = {n/a--n/a},
  issn = {16146832},
  doi = {10.1002/aenm.201502336},
  file = {/Users/shyue/Zotero/storage/FNC7LYKI/2016 - Hartung et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@article{haruyamaSpaceChargeLayer2014,
  title = {Space\textendash{{Charge Layer Effect}} at {{Interface}} between {{Oxide Cathode}} and {{Sulfide Electrolyte}} in {{All}}-{{Solid}}-{{State Lithium}}-{{Ion Battery}}},
  author = {Haruyama, Jun and Sodeyama, Keitaro and Han, Liyuan and Takada, Kazunori and Tateyama, Yoshitaka},
  year = {2014},
  month = jul,
  pages = {140703010049001},
  issn = {0897-4756},
  doi = {10.1021/cm5016959},
  abstract = {We theoretically elucidated the characteristics of the space?charge layer (SCL) at interfaces between oxide cathode and sulfide electrolyte in all-solid-state lithium-ion batteries (ASS-LIBs) and the effect of the buffer layer interposition, for the first time, via the calculations with density functional theory (DFT) + U framework. As a most representative system, we examined the interfaces between LiCoO2 cathode and ?-Li3PS4 solid electrolyte (LCO/LPS), and the LiCoO2/LiNbO3/?-Li3PS4 (LCO/LNO/LPS) interfaces with the LiNbO3 buffer layers. The DFT+U calculations, coupling with a systematic procedure for interface matching, showed the stable structures and the electronic states of the interfaces. The LCO/LPS interface has attractive Li adsorption sites and rather disordered structure, whereas the interposition of the LNO buffer layers forms smooth interfaces without Li adsorption sites for both LCO and LPS sides. The calculated energies of the Li-vacancy formation and the Li migration reveal that subsurface Li in the LPS side can begin to transfer at the under-voltage condition in the LCO/LPS interface, which suggests the SCL growth at the beginning of charging, leading to the interfacial resistance. The LNO interposition suppresses this growth of SCL and provides smooth Li transport paths free from the possible bottlenecks. These aspects on the atomic scale will give a useful perspective for the further improvement of the ASS-LIB performance. We theoretically elucidated the characteristics of the space?charge layer (SCL) at interfaces between oxide cathode and sulfide electrolyte in all-solid-state lithium-ion batteries (ASS-LIBs) and the effect of the buffer layer interposition, for the first time, via the calculations with density functional theory (DFT) + U framework. As a most representative system, we examined the interfaces between LiCoO2 cathode and ?-Li3PS4 solid electrolyte (LCO/LPS), and the LiCoO2/LiNbO3/?-Li3PS4 (LCO/LNO/LPS) interfaces with the LiNbO3 buffer layers. The DFT+U calculations, coupling with a systematic procedure for interface matching, showed the stable structures and the electronic states of the interfaces. The LCO/LPS interface has attractive Li adsorption sites and rather disordered structure, whereas the interposition of the LNO buffer layers forms smooth interfaces without Li adsorption sites for both LCO and LPS sides. The calculated energies of the Li-vacancy formation and the Li migration reveal that subsurface Li in the LPS side can begin to transfer at the under-voltage condition in the LCO/LPS interface, which suggests the SCL growth at the beginning of charging, leading to the interfacial resistance. The LNO interposition suppresses this growth of SCL and provides smooth Li transport paths free from the possible bottlenecks. These aspects on the atomic scale will give a useful perspective for the further improvement of the ASS-LIB performance.},
  file = {/Users/shyue/Zotero/storage/565TJHE9/2014 - Haruyama et al. - Chemistry of Materials(2).pdf},
  journal = {Chemistry of Materials}
}

@article{hasanImprovingThermodynamicStability2016,
  title = {Improving the {{Thermodynamic Stability}} of {{Aluminate Spinel Nanoparticles}} with {{Rare Earths}}},
  author = {Hasan, Md. M. and Dey, Sanchita and Nafsin, Nazia and Mardinly, John and Dholabhai, Pratik P and Uberuaga, Blas P. and Castro, Ricardo H. R.},
  year = {2016},
  month = jul,
  pages = {acs.chemmater.6b02577},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b02577},
  abstract = {Surface energy is a key parameter to understand and predict the stability of catalysts. In this work, the surface energy of MgAl2O4, an important base material for catalyst support, was reduced by using dopants prone to form surface excess (surface segregation): Y3+, Gd3+, and La3+. The energy reduction was predicted by atomistic simulations of spinel surfaces and experimentally demonstrated by using microcalorimetry. The surface energy of undoped MgAl2O4 was directly measured as 1.65{$\pm$}0.04 J/m2 and was reduced by adding 2 mol\% of the dopants to 1.55{$\pm$}0.04 J/m2 for Y-doping, 1.45{$\pm$}0.05 J/m2 for Gd-doping and 1.26{$\pm$}0.06 J/m2 for La-doping. Atomistic simulations are qualitatively consistent with the experiments, reinforcing the link between the role of dopants in stabilizing the surface and the energy of segregation. Surface segregation was experimentally assessed using electron energy loss spectroscopy mapping in a scanning transmission electron microscopy image. The reduced energy resulted in coarsening inhib...},
  file = {/Users/shyue/Zotero/storage/TY5TH2V5/2016 - Hasan et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{hasegawaStudyLithiumAir2009,
  title = {Study on Lithium/Air Secondary Batteries\textemdash{{Stability}} of {{NASICON}}-Type Lithium Ion Conducting Glass\textendash Ceramics with Water},
  author = {Hasegawa, Satoshi and Imanishi, Nobuyuki and Zhang, Tao and Xie, Jian and Hirano, Atsushi and Takeda, Yasuo and Yamamoto, Osamu},
  year = {2009},
  month = apr,
  volume = {189},
  pages = {371--377},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2008.08.009},
  file = {/Users/shyue/Zotero/storage/W4Q8GEH5/2009 - Hasegawa et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  number = {1}
}

@article{hassounStructuralSpectroscopicElectrochemical2013,
  title = {A Structural, Spectroscopic and Electrochemical Study of a Lithium Ion Conducting {{Li10GeP2S12}} Solid Electrolyte},
  author = {Hassoun, Jusef and Verrelli, Roberta and Reale, Priscilla and Panero, Stefania and Mariotto, Gino and Greenbaum, Steven and Scrosati, Bruno},
  year = {2013},
  month = may,
  volume = {229},
  pages = {117--122},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2012.11.130},
  file = {/Users/shyue/Zotero/storage/DFBCCU5Q/2013 - Hassoun et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources}
}

@book{hastieElementsStatisticalLearning2016,
  title = {The {{Elements}} of {{Statistical Learning}}: {{Data Mining}}, {{Inference}}, and {{Prediction}}, {{Second Edition}}},
  shorttitle = {The {{Elements}} of {{Statistical Learning}}},
  author = {Hastie, Trevor and Tibshirani, Robert and Friedman, Jerome},
  year = {2016},
  edition = {2nd edition},
  publisher = {{Springer}},
  address = {{New York, NY}},
  abstract = {This book describes the important ideas in a variety of fields such as medicine, biology, finance, and marketing~in a common conceptual framework. While the approach is statistical, the emphasis is on concepts rather than mathematics. Many examples are given, with a liberal use of colour graphics. It is~a valuable resource for statisticians and anyone interested in data mining in science or industry. The book's coverage is broad, from supervised learning (prediction) to unsupervised learning. The many topics include neural networks, support vector machines, classification trees and boosting---the first comprehensive treatment of this topic in any book. This major new edition features many topics not covered in the original, including graphical models, random forests, ensemble methods, least angle regression \& path algorithms for the lasso, non-negative matrix factorisation, and spectral clustering. There is also a chapter on methods for "wide'' data (p bigger than n), including multiple testing and false discovery rates.},
  isbn = {978-0-387-84857-0},
  language = {English}
}

@article{hautierAccuracyDensityFunctional2012,
  title = {Accuracy of Density Functional Theory in Predicting Formation Energies of Ternary Oxides from Binary Oxides and Its Implication on Phase Stability},
  author = {Hautier, Geoffroy and Ong, Shyue Ping and Jain, Anubhav and Moore, Charles J. and Ceder, Gerbrand},
  year = {2012},
  month = apr,
  volume = {85},
  pages = {155208},
  issn = {10980121},
  doi = {10.1103/PhysRevB.85.155208},
  abstract = {The evaluation of reaction energies between solids using density functional theory (DFT) is of practical importance in many technological fields and paramount in the study of the phase stability of known and predicted compounds. In this work, we present a comparison between reaction energies provided by experiments and computed by DFT in the generalized gradient approximation (GGA), using a Hubbard U parameter for some transitionmetal elements (GGA+U).We use a data set of 135 reactions involving the formation of ternary oxides from binary oxides in a broad range of chemistries and crystal structures. We find that the computational errors can be modeled by a normal distribution with a mean close to zero and a standard deviation of 24 meV/atom. The significantly smaller error compared to the more commonly reported errors in the formation energies from the elements is related to the larger cancellation of errors in energies when reactions involve chemically similar compounds. This result is of importance for phase diagram computations for which the relevant reaction energies are often not from the elements but from chemically close phases (e.g., ternary oxides versus binary oxides). In addition, we discuss the distribution of computational errors among chemistries and show that the use of a Hubbard U parameter is critical to the accuracy of reaction energies involving transition metals even when no major change in formal oxidation state is occurring.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/2GZK2Z73/2012 - Hautier et al. - Physical Review B.pdf},
  journal = {Physical Review B - Condensed Matter and Materials Physics},
  number = {15}
}

@article{hautierComputerLaboratoryMaterials2012,
  title = {From the Computer to the Laboratory: Materials Discovery and Design Using First-Principles Calculations},
  author = {Hautier, Geoffroy and Jain, Anubhav and Ong, Shyue Ping},
  year = {2012},
  month = may,
  volume = {47},
  pages = {7317--7340},
  issn = {0022-2461},
  doi = {10.1007/s10853-012-6424-0},
  abstract = {The development of new technological materials has historically been a difficult and time-consuming task. The traditional role of computation in materials design has been to better understand existing materials. However, an emerging paradigm for accelerated materials discovery is to design new compounds in silico using firstprinciples calculations, and then perform experiments on the computationally designed candidates. In this paper, we provide a review of ab initio computational materials design, focusing on instances in which a computational approach has been successfully applied to propose new materials of technological interest in the laboratory. Our examples include applications in renewable energy, electronic, magnetic and multiferroic materials, and catalysis, demonstrating that computationally guided materials design is a broadly applicable technique. We then discuss some of the common features and limitations of successful theoretical predictions across fields, examining the different ways in which first-principles calculations can guide the final experimental result. Finally, we present a future outlook in which we expect that new models of computational search, such as high-throughput studies, will play a greater role in guiding materials advancements.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/HWH75GFL/2012 - Hautier, Jain, Ong - Journal of Materials Science.pdf},
  journal = {Journal of Materials Science},
  number = {21}
}

@article{hautierDataMinedIonic2010,
  title = {Data {{Mined Ionic Substitutions}} for the {{Discovery}} of {{New Compounds}}.},
  author = {Hautier, Geoffroy and Fischer, Chris and Ehrlacher, Virginie and Jain, Anubhav and Ceder, Gerbrand},
  year = {2010},
  month = dec,
  pages = {656--663},
  issn = {1520-510X},
  doi = {10.1021/ic102031h},
  abstract = {The existence of new compounds is often postulated by solid state chemists by replacing an ion in the crystal structure of a known compound by a chemically similar ion. In this work, we present how this new compound discovery process through ionic substitutions can be formulated in a mathematical framework. We propose a probabilistic model assessing the likelihood for ionic species to substitute for each other while retaining the crystal structure. This model is trained on an experimental database of crystal structures, and can be used to quantitatively suggest novel compounds and their structures. The predictive power of the model is demonstrated using cross-validation on quaternary ionic compounds. The different substitution rules embedded in the model are analyzed and compared to some of the traditional rules used by solid state chemists to propose new compounds (e.g., ionic size).},
  file = {/Users/shyue/Zotero/storage/964R7TBL/2010 - Hautier et al. - Inorganic chemistry.pdf},
  journal = {Inorganic chemistry},
  number = {17},
  pmid = {21142147}
}

@article{hautierDesigningMultielectronLithiumIon2013,
  title = {Designing {{Multielectron Lithium}}-{{Ion Phosphate Cathodes}} by {{Mixing Transition Metals}}},
  author = {Hautier, Geoffroy and Jain, Anubhav and Mueller, Timothy and Moore, Charles and Ong, Shyue Ping and Ceder, Gerbrand},
  year = {2013},
  month = may,
  volume = {25},
  pages = {2064--2074},
  issn = {0897-4756},
  doi = {10.1021/cm400199j},
  abstract = {Finding new polyanionic Li-ion battery cathodes with higher capacities than LiFePO4 is currently a major target of battery research. One approach towards this goal is to develop materials capable of exchanging more than one lithium per transition metal. However, constraints on operating voltage due to organic electrolyte stability as well as cathode structural stability have made this target difficult to reach. More specifically, it is very challenging to develop a phosphate-based cathode in which a single element provides +2 to +4 redox activity in a reasonable voltage window: either the +2/+3 couple is too low (e.g., V) or the +3/+4 couple is too high in voltage (e.g., Fe). This makes several appealing structural frameworks such as tavorites difficult to use as practical two-electron systems. Here, we propose a voltage design strategy based on the mixing of different transition metals in crystal structures known to be able to accommodate lithium in insertion and delithiation. By mixing a metal active on the +2/+3 couple (e.g., Fe) with an element active on the +3/+5 or +3/+6 couples (e.g., V or Mo), we show that high capacity multi-electron cathodes can be designed in an adequate voltage window. We illustrate our mixing strategy on LiMP2O7 pyrophosphates as well as LiMPO4(OH) and LiM(PO4)F tavorites, and we use density functional theory computations to evaluate the theoretical capacity, voltage profile and stability of the compounds proposed by our design rules. From this analysis, we identify several new compounds of potential interest as cathode materials.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/NTN8DZED/2013 - Hautier et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {10}
}

@article{hautierFindingNatureMissing2010,
  title = {Finding {{Nature}}'s {{Missing Ternary Oxide Compounds Using Machine Learning}} and {{Density Functional Theory}}},
  author = {Hautier, Geoffroy and Fischer, Christopher C. and Jain, Anubhav and Mueller, Tim and Ceder, Gerbrand},
  year = {2010},
  month = may,
  volume = {22},
  pages = {3762--3767},
  issn = {0897-4756},
  doi = {10.1021/cm100795d},
  abstract = {Finding new compounds and their crystal structures is an essential step to new materials discoveries. We demonstrate how this search can be accelerated using a combination of machine learning techniques and high-throughput ab initio computations. Using a probabilistic model built on an experimental crystal structure database, novel compositions that are most likely to form a compound, and their most-probable crystal structures, are identified and tested for stability by ab initio computations. We performed such a large-scale search for new ternary oxides, discovering 209 new compounds with a limited computational budget. A list of these predicted compounds is provided, and we discuss the chemistries in which high discovery rates can be expected.},
  file = {/Users/shyue/Zotero/storage/I5AVVSML/2010 - Hautier et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {12}
}

@article{hautierHowDoesChemistry2014,
  title = {How {{Does Chemistry Influence Electron Effective Mass}} in {{Oxides}}? {{A High}}-{{Throughput Computational Analysis}}},
  author = {Hautier, Geoffroy and Miglio, Anna and Waroquiers, David and Rignanese, Gian-marco and Gonze, Xavier},
  year = {2014},
  month = oct,
  pages = {141001145014004},
  issn = {0897-4756},
  doi = {10.1021/cm404079a},
  file = {/Users/shyue/Zotero/storage/47JQ3KMS/2014 - Hautier et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{hautierIdentificationDesignPrinciples2013,
  title = {Identification and Design Principles of Low Hole Effective Mass P-Type Transparent Conducting Oxides.},
  author = {Hautier, Geoffroy and Miglio, Anna and Ceder, Gerbrand and Rignanese, Gian-Marco and Gonze, Xavier},
  year = {2013},
  month = jan,
  volume = {4},
  pages = {2292},
  issn = {2041-1723},
  doi = {10.1038/ncomms3292},
  abstract = {The development of high-performance transparent conducting oxides is critical to many technologies from transparent electronics to solar cells. Whereas n-type transparent conducting oxides are present in many devices, their p-type counterparts are not largely commercialized, as they exhibit much lower carrier mobilities due to the large hole effective masses of most oxides. Here we conduct a high-throughput computational search on thousands of binary and ternary oxides and identify several highly promising compounds displaying exceptionally low hole effective masses (up to an order of magnitude lower than state-of-the-art p-type transparent conducting oxides), as well as wide band gaps. In addition to the discovery of specific compounds, the chemical rationalization of our findings opens new directions, beyond current Cu-based chemistries, for the design and development of future p-type transparent conducting oxides.},
  file = {/Users/shyue/Zotero/storage/HLHARKAH/2013 - Hautier et al. - Nature communications.pdf},
  journal = {Nature communications},
  pmid = {23939205}
}

@article{hautierNovelMixedPolyanions2011,
  title = {Novel Mixed Polyanions Lithium-Ion Battery Cathode Materials Predicted by High-Throughput Ab Initio Computations},
  author = {Hautier, Geoffroy and Jain, Anubhav and Chen, Hailong and Moore, Charles and Ong, Shyue Ping and Ceder, Gerbrand},
  year = {2011},
  volume = {21},
  pages = {17147--17153},
  issn = {0959-9428},
  doi = {10.1039/c1jm12216a},
  abstract = {The discovery of new chemistries outperforming current lithium intercalation cathodes is of major technological importance. In this context, polyanionic systems with the potential to exchange multiple electrons per transition metal are particularly interesting because they could combine the safety of polyanion systems with higher specific energy. In this paper, we report on a series of new mixed polyanions compounds of formula AxM(YO3)(XO4) (with A {$\frac{1}{4}$} Na, Li; X {$\frac{1}{4}$} Si, As, P; Y {$\frac{1}{4}$} C, B; M {$\frac{1}{4}$} a redox active metal; and x {$\frac{1}{4}$} 0 to 3) identified by high-throughput ab initio computing. The computed stability of both lithium and sodium-based compounds is analyzed along with the voltage, specific energy and energy density of the lithium-based compounds. This analysis suggests several novel carbonophosphates and carbonosilicates as potential high capacity (\textbackslash textgreater200 mAh/g) and specific energy (\textbackslash textgreater700 Wh/kg) cathode materials for lithium-ion batteries.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/C75PVRPV/2011 - Hautier et al. - Journal of Materials Chemistry(2).pdf},
  journal = {Journal of Materials Chemistry}
}

@article{hautierPhosphatesLithiumIonBattery2011,
  title = {Phosphates as {{Lithium}}-{{Ion Battery Cathodes}}: {{An Evaluation Based}} on {{High}}-{{Throughput}} Ab {{Initio Calculations}}},
  author = {Hautier, Geoffroy and Jain, Anubhav and Ong, Shyue Ping and Kang, ByoungWoo and Moore, Charles and Doe, Robert and Ceder, Gerbrand},
  year = {2011},
  month = jul,
  volume = {23},
  pages = {3495--3508},
  issn = {0897-4756},
  doi = {10.1021/cm200949v},
  abstract = {Phosphate materials are being extensively studied as lithium-ion battery electrodes. In this work, we present a highthroughput ab initio analysis of phosphates as cathode materials. Capacity, voltage, specific energy, energy density, and thermal stability are evaluated computationally on thousands of compounds. The limits in terms of gravimetric and volumetric capacity inherent to the phosphate chemistry are determined. Voltage ranges for all redox couples in phosphates are provided, and the structural factors influencing the voltages are analyzed. We reinvestigate whether phosphate materials are inherently safe and find that, for the same oxidation state, oxygen release happens thermodynamically at lower temperature for phosphates than for oxides. These findings are used to recommend specific chemistries within the phosphate class and to show the intrinsic limits of certain materials of current interest (e.g., LiCoPO4 and LiNiPO4).},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/8AILWP7J/2011 - Hautier et al. - Chemistry of Materials(2).pdf},
  journal = {Chemistry of Materials},
  number = {15}
}

@article{hayashiAlkylatedImidazoliumSalt2005,
  title = {Alkylated Imidazolium Salt Electrolyte for Lithium Cells},
  author = {Hayashi, Katsuya and Nemoto, Yasue and Akuto, Keiji and Sakurai, Yoji},
  year = {2005},
  volume = {146},
  pages = {689--692},
  doi = {10.1016/j.jpowsour.2005.03.154},
  file = {/Users/shyue/Zotero/storage/EF7VYF9H/2005 - Hayashi et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {electrolyte,ionic liquid,lithium cell,speci c conductivity}
}

@article{hayashiAllsolidstateRechargeableLithium2008,
  title = {All-Solid-State Rechargeable Lithium Batteries with {{Li2S}} as a Positive Electrode Material},
  author = {Hayashi, Akitoshi and Ohtsubo, Ryoji and Ohtomo, Takamasa and Mizuno, Fuminori and Tatsumisago, Masahiro},
  year = {2008},
  month = aug,
  volume = {183},
  pages = {422--426},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2008.05.031},
  file = {/Users/shyue/Zotero/storage/AWC4U7GV/2008 - Hayashi et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {all-solid-state battery},
  number = {1}
}

@article{hayashiFormationLiSuperionic2008,
  title = {Formation of {{Li}}+ Superionic Crystals from the {{Li2S}}\textendash{{P2S5}} Melt-Quenched Glasses},
  author = {Hayashi, Akitoshi and Minami, Keiichi and Mizuno, Fuminori and Tatsumisago, Masahiro},
  year = {2008},
  month = jan,
  volume = {43},
  pages = {1885--1889},
  issn = {0022-2461},
  doi = {10.1007/s10853-007-2421-0},
  file = {/Users/shyue/Zotero/storage/RT7ZBVLE/2008 - Hayashi et al. - Journal of Materials Science.pdf},
  journal = {Journal of Materials Science},
  number = {6}
}

@article{hayashiSodiumionSulfideSolid2019,
  title = {A Sodium-Ion Sulfide Solid Electrolyte with Unprecedented Conductivity at Room Temperature},
  author = {Hayashi, A. and Masuzawa, N. and Yubuchi, S. and Tsuji, F. and Hotehama, C. and Sakuda, A. and Tatsumisago, M.},
  year = {2019},
  month = dec,
  volume = {10},
  pages = {5266},
  issn = {2041-1723},
  doi = {10.1038/s41467-019-13178-2},
  file = {/Users/shyue/Zotero/storage/LYMSQFX8/Hayashi et al. - 2019 - A sodium-ion sulfide solid electrolyte with unprec.pdf},
  journal = {Nature Communications},
  language = {en},
  number = {1}
}

@article{hayashiSuperionicGlassceramicElectrolytes2012,
  title = {Superionic Glass-Ceramic Electrolytes for Room-Temperature Rechargeable Sodium Batteries.},
  author = {Hayashi, Akitoshi and Noi, Kousuke and Sakuda, Atsushi and Tatsumisago, Masahiro},
  year = {2012},
  month = jan,
  volume = {3},
  pages = {856},
  issn = {2041-1723},
  doi = {10.1038/ncomms1843},
  abstract = {Innovative rechargeable batteries that can effectively store renewable energy, such as solar and wind power, urgently need to be developed to reduce greenhouse gas emissions. All-solid-state batteries with inorganic solid electrolytes and electrodes are promising power sources for a wide range of applications because of their safety, long-cycle lives and versatile geometries. Rechargeable sodium batteries are more suitable than lithium-ion batteries, because they use abundant and ubiquitous sodium sources. Solid electrolytes are critical for realizing all-solid-state sodium batteries. Here we show that stabilization of a high-temperature phase by crystallization from the glassy state dramatically enhances the Na(+) ion conductivity. An ambient temperature conductivity of over 10(-4) S cm(-1) was obtained in a glass-ceramic electrolyte, in which a cubic Na(3)PS(4) crystal with superionic conductivity was first realized. All-solid-state sodium batteries, with a powder-compressed Na(3)PS(4) electrolyte, functioned as a rechargeable battery at room temperature.},
  file = {/Users/shyue/Zotero/storage/8D9DS3XS/Hayashi et al. - 2012 - Superionic glass-ceramic electrolytes for room-tem.pdf;/Users/shyue/Zotero/storage/I2K5CW48/2012 - Hayashi et al. - Nature communications.pdf;/Users/shyue/Zotero/storage/L93TF244/Hayashi et al. - 2012 - Superionic glass-ceramic electrolytes for room-tem.pdf},
  journal = {Nature communications},
  number = {may},
  pmid = {22617296}
}

@article{heAccuracyGeneralizedGradient2014,
  title = {Accuracy of Generalized Gradient Approximation Functionals for Density-Functional Perturbation Theory Calculations},
  author = {He, Lianhua and Liu, Fang and Hautier, Geoffroy and Oliveira, Micael J. T. and Marques, Miguel a. L. and Vila, Fernando D. and Rehr, J. J. and Rignanese, G.-M. and Zhou, Aihui},
  year = {2014},
  month = feb,
  volume = {89},
  pages = {064305},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.89.064305},
  abstract = {We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framework of density-functional perturbation theory (DFPT). We consider five generalized-gradient approximation (GGA) functionals (PBE, PBEsol, WC, AM05, and HTBS) as well as the local density approximation (LDA) functional. We investigate a wide variety of materials including a semiconductor (silicon), a metal (copper), and various insulators (SiO2 {$\alpha$}-quartz and stishovite, ZrSiO4 zircon, and MgO periclase). For the structural properties, we find that PBEsol and WC are the closest to the experiments and AM05 performs only slightly worse. All three functionals actually improve over LDA and PBE in contrast with HTBS, which is shown to fail dramatically for {$\alpha$}-quartz. For the vibrational and thermodynamical properties, LDA performs surprisingly very well. In the majority of the test cases, it outperforms PBE significantly and also the WC, PBEsol and AM05 functionals though by a smaller margin (and to the detriment of structural parameters). On the other hand, HTBS performs also poorly for vibrational quantities. For the dielectric properties, none of the functionals can be put forward. They all (i) fail to reproduce the electronic dielectric constant due to the well-known band gap problem and (ii) tend to overestimate the oscillator strengths (and hence the static dielectric constant).},
  file = {/Users/shyue/Zotero/storage/8SPLPFGG/2014 - He et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {6}
}

@article{heCrystalChemistryElectrochemically2015,
  title = {Crystal {{Chemistry}} of {{Electrochemically}} and {{Chemically Lithiated Layered}} {$\alpha$} \textbackslash textlesssub\textbackslash{{textgreaterI}}\textbackslash textless/Sub\textbackslash textgreater -{{LiVOPO}} \textbackslash textlesssub\textbackslash textgreater4\textbackslash textless/Sub\textbackslash textgreater},
  author = {He, Guang and Bridges, Craig A. and Manthiram, Arumugam},
  year = {2015},
  volume = {27},
  pages = {6699--6707},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b02609},
  file = {/Users/shyue/Zotero/storage/5JTUSD5G/2015 - He, Bridges, Manthiram - Chemistry of Materials(2).pdf},
  journal = {Chemistry of Materials},
  number = {19}
}

@article{hedinEffectElectronCorrelation1965,
  title = {Effect of {{Electron Correlation}} on {{Band Structure}} of {{Solids}}},
  author = {Hedin, L},
  year = {1965},
  volume = {30},
  pages = {231},
  journal = {Arkiv for Fysik}
}

@article{heEffectAlkalinityTemperature2011,
  title = {The Effect of Alkalinity and Temperature on the Performance of Lithium-Air Fuel Cell with Hybrid Electrolytes},
  author = {He, Ping and Wang, Yonggang and Zhou, Haoshen},
  year = {2011},
  month = jul,
  volume = {196},
  pages = {5611--5616},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2011.02.071},
  file = {/Users/shyue/Zotero/storage/QYR4GC2Z/2011 - He, Wang, Zhou - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {electrochemical performance,glass,lithium super ionic conductor,lithium-air fuel cell},
  number = {13}
}

@article{hehmeyerMonteCarloSimulation2007,
  title = {Monte {{Carlo}} Simulation and Molecular Theory of Tethered Polyelectrolytes.},
  author = {Hehmeyer, Owen J and Arya, Gaurav and Panagiotopoulos, Athanassios Z and Szleifer, Igal},
  year = {2007},
  month = jun,
  volume = {126},
  pages = {244902},
  issn = {0021-9606},
  doi = {10.1063/1.2747600},
  abstract = {We investigate the structure of end-tethered polyelectrolytes using Monte Carlo simulations and molecular theory. In the Monte Carlo calculations we explicitly take into account counterions and polymer configurations and calculate electrostatic interaction using Ewald summation. Rosenbluth biasing, distance biasing, and the use of a lattice are all used to speed up Monte Carlo calculation, enabling the efficient simulation of the polyelectrolyte layer. The molecular theory explicitly incorporates the chain conformations and the possibility of counterion condensation. Using both Monte Carlo simulation and theory, we examine the effect of grafting density, surface charge density, charge strength, and polymer chain length on the distribution of the polyelectrolyte monomers and counterions. For all grafting densities examined, a sharp decrease in brush height is observed in the strongly charged regime using both Monte Carlo simulation and theory. The decrease in layer thickness is due to counterion condensation within the layer. The height of the polymer layer increases slightly upon charging the grafting surface. The molecular theory describes the structure of the polyelectrolyte layer well in all the different regimes that we have studied.},
  file = {/Users/shyue/Zotero/storage/7W35PF4F/2007 - Hehmeyer et al. - The Journal of chemical physics.pdf},
  journal = {The Journal of chemical physics},
  keywords = {Biophysics,Biophysics: methods,Chemical,Chemistry,Computer Simulation,Electrolytes,Humans,Ions,Models,Molecular Conformation,Monte Carlo Method,Physical,Physical: methods,Polymers,Polymers: chemistry,Probability,Static Electricity,Statistical,Theoretical},
  number = {24},
  pmid = {17614585}
}

@article{heintzRecentDevelopmentsThermodynamics2005,
  title = {Recent Developments in Thermodynamics and Thermophysics of Non-Aqueous Mixtures Containing Ionic Liquids. {{A}} Review},
  author = {Heintz, A},
  year = {2005},
  volume = {37},
  pages = {525--535},
  doi = {10.1016/j.jct.2005.04.003},
  file = {/Users/shyue/Zotero/storage/F5TNNRS9/2005 - Heintz - Journal of Chemical Thermodynamics.pdf},
  journal = {Journal of Chemical Thermodynamics},
  keywords = {ionic liquids,mixtures,review,thermodynamic mixture properties,transport properties}
}

@article{heLayeredVOPOCathode2016,
  title = {A 3.4 {{V Layered VOPO}} 4 {{Cathode}} for {{Na}}-{{Ion Batteries}}},
  author = {He, Guang and Kan, Wang Hay and Manthiram, Arumugam},
  year = {2016},
  month = jan,
  pages = {acs.chemmater.5b04605},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b04605},
  file = {/Users/shyue/Zotero/storage/RGSRVGEU/2016 - He, Kan, Manthiram - Chemistry of Materials(2).pdf},
  journal = {Chemistry of Materials}
}

@article{heLiairFuelCell2010,
  title = {A {{Li}}-Air Fuel Cell with Recycle Aqueous Electrolyte for Improved Stability},
  author = {He, Ping and Wang, Yonggang and Zhou, Haoshen},
  year = {2010},
  month = dec,
  volume = {12},
  pages = {1686--1689},
  issn = {13882481},
  doi = {10.1016/j.elecom.2010.09.025},
  file = {/Users/shyue/Zotero/storage/6WZHTQZS/2010 - He, Wang, Zhou - Electrochemistry Communications.pdf},
  journal = {Electrochemistry Communications},
  keywords = {Cation exchange membrane,Fuel cell,Li-air battery,LISICON plate},
  number = {12}
}

@techreport{hemmingerDirectingMatterEnergy2007,
  title = {Directing {{Matter}} and {{Energy}}: {{Five Challenges}} for {{Science}} and the {{Imagination}}},
  author = {Hemminger, John and Fleming, Graham and Ratner, Mark},
  year = {2007},
  institution = {{U.S. Department of Energy}},
  file = {/Users/shyue/Zotero/storage/EYRXKBRN/2007 - Hemminger, Fleming, Ratner - Unknown.pdf}
}

@article{hendersonAccurateTreatmentSolids2011,
  title = {Accurate Treatment of Solids with the {{HSE}} Screened Hybrid},
  author = {Henderson, Thomas M. and Paier, Joachim and Scuseria, Gustavo E.},
  year = {2011},
  month = apr,
  volume = {248},
  pages = {767--774},
  issn = {03701972},
  doi = {10.1002/pssb.201046303},
  abstract = {Density functional theory (DFT) is the most widely used technique in the realm of first-principles electronic structure methods. Principally, this is because DFT in the Kohn\textendash Sham (KS) formalism offers the appealing combination of relatively high accuracy and relatively low computational cost. Despite their great successes, traditional semilocal functionals fail to describe some important problems in solid state physics and materials science, the most conspicuous example being the notorious band gap problem. More sophisticated functionals providing greater accuracy without sacrificing computational efficiency are therefore needed. The Heyd\textendash Scuseria\textendash Ernzerhof (HSE) screened hybrid density functional [J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003); J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004)] successfully addresses some of the chief problems which plague semilocal functionals by including only the important parts of exact nonlocal Hartree\textendash Fock-type exchange. This work discusses some of the concepts underlying HSE and provides illustrative examples highlighting the successes of HSE in numerous solid state applications.},
  file = {/Users/shyue/Zotero/storage/B3KEH7U6/2011 - Henderson, Paier, Scuseria - physica status solidi (b).pdf},
  journal = {physica status solidi (b)},
  keywords = {band gaps,density functional theory,density functionals,screened hybrids},
  number = {4}
}

@article{hendersonAssessmentMiddleRangeHybrid2008,
  title = {Assessment of a {{Middle}}-{{Range Hybrid Functional}}},
  author = {Henderson, Thomas M and Izmaylov, Artur F and Scuseria, Gustavo E and Savin, Andreas},
  year = {2008},
  month = aug,
  volume = {4},
  pages = {1254--1262},
  issn = {1549-9618},
  doi = {10.1021/ct800149y},
  abstract = {While hybrid functionals are largely responsible for the utility of modern Kohn-Sham density functional theory, they are not without their weaknesses. In the solid state, the slow decay of their nonlocal Hartree-Fock-type exchange makes hybrids computationally demanding and can introduce unphysical effects. Both problems can be remedied by a screened hybrid which uses exact exchange only at short-range. Many molecular properties, in contrast, benefit from the inclusion of long-range exact exchange. Recently, the authors reconciled these two seemingly contradictory requirements by introducing the HISS functional [J. Chem. Phys. 2007, 127, 221103], which uses exact exchange only in the middle range. In this paper, we expand upon our previous work, benchmarking the performance of the HISS functional for several simple properties and applying it to the dissociation of homonuclear diatomic cations and to the polarizability of linear H2 chains to determine the importance of middle-range exact exchange for these systems, which are expected to be sensitive to the asymptotic exchange potential.},
  file = {/Users/shyue/Zotero/storage/4WQ28IUN/2008 - Henderson et al. - Journal of Chemical Theory and Computation.pdf},
  journal = {Journal of Chemical Theory and Computation},
  number = {8}
}

@article{hendonAssessmentPolyanionBF42014,
  title = {Assessment of Polyanion ({{BF4}}- and {{PF6}}-) Substitutions in Hybrid Halide Perovskites},
  author = {Hendon, Christopher and Yang, Ruo Xi and a Burton, Lee and Walsh, Aron},
  year = {2014},
  month = oct,
  issn = {2050-7488},
  doi = {10.1039/C4TA05284F},
  file = {/Users/shyue/Zotero/storage/8H4B5SCT/2014 - Hendon et al. - J. Mater. Chem. A.pdf},
  journal = {J. Mater. Chem. A}
}

@article{henkelmanClimbingImageNudged2000,
  title = {A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths},
  author = {Henkelman, Graeme and Uberuaga, Blas P. and J{\'o}nsson, Hannes},
  year = {2000},
  volume = {113},
  pages = {9901},
  issn = {00219606},
  doi = {10.1063/1.1329672},
  file = {/Users/shyue/Zotero/storage/RFTCFX5C/2000 - Henkelman, Uberuaga, Jónsson - The Journal of Chemical Physics(2).pdf},
  journal = {The Journal of Chemical Physics},