text:
number = {22}
}

@article{henkelmanFastRobustAlgorithm2006,
  title = {A Fast and Robust Algorithm for {{Bader}} Decomposition of Charge Density},
  author = {Henkelman, Graeme and Arnaldsson, Andri and J{\'o}nsson, Hannes},
  year = {2006},
  month = jun,
  volume = {36},
  pages = {354--360},
  issn = {09270256},
  doi = {10.1016/j.commatsci.2005.04.010},
  abstract = {An algorithm is presented for carrying out decomposition of electronic charge density into atomic contributions. As suggested by Bader [R. Bader, Atoms in Molecules: A Quantum Theory, Oxford University Press, New York, 1990], space is divided up into atomic regions where the dividing surfaces are at a minimum in the charge density, i.e. the gradient of the charge density is zero along the surface normal. Instead of explicitly finding and representing the dividing surfaces, which is a challenging task, our algorithm assigns each point on a regular (x,y,z) grid to one of the regions by following a steepest ascent path on the grid. The computational work required to analyze a given charge density grid is approximately 50 arithmetic operations per grid point. The work scales linearly with the number of grid points and is essentially independent of the number of atoms in the system. The algorithm is robust and insensitive to the topology of molecular bonding. In addition to two test problems involving a water molecule and NaCl crystal, the algorithm has been used to estimate the electrical activity of a cluster of boron atoms in a silicon crystal. The highly stable three-atom boron cluster, B 3 I is found to have a charge of \`A1.5 e, which suggests approximately 50\% reduction in electrical activity as compared with three substitutional boron atoms.},
  journal = {Computational Materials Science},
  keywords = {atomic charges,atoms in molecules,bader analysis,boron clusters,electron density analysis,linear scaling algorithm},
  number = {3}
}

@article{henkelmanImprovedTangentEstimate2000,
  title = {Improved Tangent Estimate in the Nudged Elastic Band Method for Finding Minimum Energy Paths and Saddle Points},
  author = {Henkelman, Graeme and J{\'o}nsson, Hannes},
  year = {2000},
  volume = {113},
  pages = {9978--9985},
  issn = {00219606},
  doi = {10.1063/1.1323224},
  abstract = {An improved way of estimating the local tangent in the nudged elastic band method for finding minimum energy paths is presented. In systems where the force along the minimum energy path is large compared to the restoring force perpendicular to the path and when many images of the system are included in the elastic band, kinks can develop and prevent the band from converging to the minimum energy path. We show how the kinks arise and present an improved way of estimating the local tangent which solves the problem. The task of finding an accurate energy and configuration for the saddle point is also discussed and examples given where a complementary method, the dimer method, is used to efficiently converge to the saddle point. Both methods only require the first derivative of the energy and can, therefore, easily be applied in plane wave based density-functional theory calculations. Examples are given from studies of the exchange diffusion mechanism in a Si crystal, Al addimer formation on the Al(100) surface, and dissociative adsorption of CH 4 on an Ir(111) surface.},
  journal = {Journal of Chemical Physics},
  number = {22},
  pmid = {1531}
}

@incollection{henkelmanTheoreticalMethodsCondensed2002,
  title = {Theoretical {{Methods}} in {{Condensed Phase Chemistry}}},
  booktitle = {Theoretical {{Methods}} in {{Condensed Phase Chemistry}} - {{Progress}} in {{Theoretical Chemistry}} and {{Physics}} - {{Volume}} 5},
  author = {Henkelman, Graeme and J{\'o}hannesson, G{\'i}sli and J{\'o}nsson, Hannes},
  year = {2002},
  volume = {5},
  pages = {269--302},
  doi = {10.1007/0-306-46949-9},
  abstract = {The problem of finding minimum energy paths and, in particular, saddle points on high dimensional potential energy surfaces is discussed. Several different methods are reviewed and their efficiency compared on a test problem involving conformational transitions in an island of adatoms on a crystal surface. The focus is entirely on methods that only require the potential energy and its first derivative with respect to the atom coordinates. Such methods can be applied, for example, in plane wave based Density Functional Theory calculations, and the computational effort typically scales well with system size. When the final state of the transition is known, both the initial and final coordinates of the atoms can be used as boundary conditions in the search. Methods of this type include the Nudged Elastic Band, Ridge, Conjugate Peak Refinement, Drag method and the method of Dewar, Healy and Stewart. When only the initial state is known, the problem is more challenging and the search for the saddle point represents also a search for the optimal transition mechanism. We discuss a recently proposed method that can be used in such cases, the Dimer method.},
  isbn = {978-0-306-46949-7},
  keywords = {Chemistry and Materials Science}
}

@article{hentschelRelaxationMechanismsGlassy2012,
  title = {Relaxation Mechanisms in Glassy Dynamics: {{The Arrhenius}} and Fragile Regimes},
  author = {Hentschel, H. and Karmakar, Smarajit and Procaccia, Itamar and Zylberg, Jacques},
  year = {2012},
  month = jun,
  volume = {85},
  pages = {1--8},
  issn = {1539-3755},
  doi = {10.1103/PhysRevE.85.061501},
  abstract = {Generic glass formers exhibit at least two characteristic changes in their relaxation behavior, first to an Arrhenius-type relaxation at some characteristic temperature and then at a lower characteristic temperature to a super-Arrhenius (fragile) behavior. We address these transitions by studying the statistics of free energy barriers for different systems at different temperatures and space dimensions. We present a clear evidence for changes in the dynamical behavior at the transition to Arrhenius and then to a super-Arrhenius behavior. A simple model is presented, based on the idea of competition between single-particle and cooperative dynamics. We argue that Arrhenius behavior can take place as long as there is enough free volume for the completion of a simple T 1 relaxation process. Once free volume is absent one needs a cooperative mechanism to ``collect'' enough free volume. We show that this model captures all the qualitative behavior observed in simulations throughout the considered temperature range.},
  file = {/Users/shyue/Zotero/storage/YWRZGTXK/2012 - Hentschel et al. - Physical Review E.pdf},
  journal = {Physical Review E},
  number = {6}
}

@article{heoNewNaIonSolid2018,
  title = {New {{Na}}-{{Ion Solid Electrolytes Na4}}-{{xSn1}}-{{xSbxS4}}(0.02 {$\leq$} x {$\leq$} 0.33) for {{All}}-{{Solid}}-{{State Na}}-{{Ion Batteries}}},
  author = {Heo, Jongwook W. and Banerjee, Abhik and Park, Kern Ho and Jung, Yoon Seok and Hong, Seung Tae},
  year = {2018},
  volume = {8},
  pages = {4--9},
  issn = {16146840},
  doi = {10.1002/aenm.201702716},
  abstract = {Sulfide Na-ion solid electrolytes (SEs) are key to enable room-temperature operable all-solid-state Na-ion batteries that are attractive for large-scale energy storage applications. To date, few sulfide Na-ion SEs have been developed and most of the SEs developed contain P and suffer from poor chemical stability. Herein, discovery of a new structural class of tetragonal Na4-xSn1-xSbxS4 (0.02 {$\leq$} x {$\leq$} 0.33) with space group I41/acd is described. The evolution of a new phase, distinctly different from Na4SnS4 or Na3SbS4, allows fast ionic conduction in 3D pathways (0.2\textendash 0.5 mS cm-1 at 30 \textdegree C). Moreover, their excellent air stability and reversible dissolution in water and precipitation are highlighted. Specifically, TiS2/Na\textendash Sn all-solid-state Na-ion batteries using Na3.75Sn0.75Sb0.25S4 demonstrates high capacity (201 mA h (g of TiS2)-1) with excellent reversibility.},
  file = {/Users/shyue/Zotero/storage/LNTMG67B/2018 - Heo et al. - Advanced Energy Materials(2).pdf;/Users/shyue/Zotero/storage/XP64ZQYH/2018 - Heo et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials},
  keywords = {crystal structures,ionic conductivities,solid electrolytes,solid-state batteries,sulfides},
  number = {11}
}

@article{heOriginFastIon2017,
  title = {Origin of Fast Ion Diffusion in Super-Ionic Conductors},
  author = {He, Xingfeng and Zhu, Yizhou and Mo, Yifei},
  year = {2017},
  month = jun,
  volume = {8},
  pages = {15893},
  issn = {2041-1723},
  doi = {10.1038/ncomms15893},
  abstract = {Super-ionic conductor materials have great potential to enable novel technologies in energy storage and conversion. However, it is not yet understood why only a few materials can deliver exceptionally higher ionic conductivity than typical solids or how one can design fast ion conductors following simple principles. Using ab initio modelling, here we show that fast diffusion in super-ionic conductors does not occur through isolated ion hopping as is typical in solids, but instead proceeds through concerted migrations of multiple ions with low energy barriers. Furthermore, we elucidate that the low energy barriers of the concerted ionic diffusion are a result of unique mobile ion configurations and strong mobile ion interactions in super-ionic conductors. Our results provide a general framework and universal strategy to design solid materials with fast ionic diffusion.},
  file = {/Users/shyue/Zotero/storage/CPWTWZEP/2017 - He, Zhu, Mo - Nature Communications.pdf},
  journal = {Nature Communications},
  number = {May}
}

@article{herleNanonetworkElectronicConduction2004,
  title = {Nano-Network Electronic Conduction in Iron and Nickel Olivine Phosphates.},
  author = {Herle, PS and Ellis, B and Coombs, N and Nazar, LF},
  year = {2004},
  month = mar,
  volume = {3},
  pages = {147--52},
  issn = {1476-1122},
  doi = {10.1038/nmat1063},
  abstract = {The provision of efficient electron and ion transport is a critical issue in an exciting new group of materials based on lithium metal phosphates that are important as cathodes for lithium-ion batteries. Much interest centres on olivine-type LiFePO(4), the most prominent member of this family. Whereas the one-dimensional lithium-ion mobility in this framework is high, the electronically insulating phosphate groups that benefit the voltage also isolate the redox centres within the lattice. The pristine compound is a very poor conductor (sigma approximately 10(-9) S cm(-1)), thus limiting its electrochemical response. One approach to overcome this is to include conductive phases, increasing its capacity to near-theoretical values. There have also been attempts to alter the inherent conductivity of the lattice by doping it with a supervalent ion. Compositions were reported to be black p-type semiconductors with conductivities of approximately 10(-2) S cm(-1) arising from minority Fe(3+) hole carriers. Our results for doped (and undoped) LiMPO(4) (M = Fe, Ni) show that a percolating nano-network of metal-rich phosphides are responsible for the enhanced conductivity. We believe our demonstration of non-carbonaceous-network grain-boundary conduction to be the first in these materials, and that it holds promise for other insulating phosphates.},
  file = {/Users/shyue/Zotero/storage/GWEH4UI9/2004 - Herle et al. - Nature materials.pdf},
  journal = {Nature materials},
  keywords = {Electric Conductivity,Electron,Iron Compounds,Iron Compounds: chemistry,Magnesium Compounds,Magnesium Compounds: chemistry,Microscopy,Nanotechnology,Nickel,Nickel: chemistry,Phosphates,Phosphates: chemistry,Silicates,Silicates: chemistry,X-Ray Diffraction},
  number = {3},
  pmid = {14991015}
}

@article{herrmannBoronSuboxideUltrahard2013,
  title = {Boron Suboxide Ultrahard Materials},
  author = {Herrmann, M. and Sigalas, I. and Thiele, M. and M{\"u}ller, M.M. and Kleebe, H.-J. and Michaelis, A.},
  year = {2013},
  month = jul,
  volume = {39},
  pages = {53--60},
  issn = {02634368},
  doi = {10.1016/j.ijrmhm.2012.02.009},
  abstract = {B6O is a possible candidate as a superhard material with a hardness of 45 GPa measured on single crystals. The first dense superhard B6O-materials were produced under high pressure (1 GPa). However, recently it was found that different oxides can be utilized as an effective sintering additive allowing the reproducible densification at 50\textendash 80 MPa pressure at temperatures 1800\textendash 1900 \textdegree C. The resulting materials have similar hardness as the pure B6O materials but strongly increased fracture toughness. This article summarizes the state of the art of B6O materials \textemdash{} the densification, microstructure and resulting room and high temperature properties. It compares the B6O materials with boron carbide and cBN based materials.},
  file = {/Users/shyue/Zotero/storage/6I3DSGQT/Herrmann et al. - 2013 - Boron suboxide ultrahard materials.pdf},
  journal = {International Journal of Refractory Metals and Hard Materials},
  language = {en}
}

@article{hesseRecentResultsSolid1989,
  title = {Recent Results in Solid State Chemistry of Ionic Ozonides, Hyperoxides, and Peroxides},
  author = {Hesse, W and Jansen, M and Schnick, W},
  year = {1989},
  volume = {19},
  pages = {47--110},
  issn = {00796786},
  doi = {10.1016/0079-6786(89)90006-X},
  file = {/Users/shyue/Zotero/storage/CLITUSI7/1989 - Hesse, Jansen, Schnick - Progress in Solid State Chemistry.pdf},
  journal = {Progress in Solid State Chemistry},
  number = {1}
}

@article{hessFlammabilityLiIonBattery2015,
  title = {Flammability of {{Li}}-{{Ion Battery Electrolytes}}: {{Flash Point}} and {{Self}}-{{Extinguishing Time Measurements}}},
  author = {Hess, S. and {Wohlfahrt-Mehrens}, M. and Wachtler, M.},
  year = {2015},
  volume = {162},
  pages = {A3084--A3097},
  issn = {0013-4651},
  doi = {10.1149/2.0121502jes},
  file = {/Users/shyue/Zotero/storage/QUFQB9CB/2015 - Hess, Wohlfahrt-Mehrens, Wachtler - Journal of the Electrochemical Society.pdf},
  journal = {Journal of the Electrochemical Society},
  number = {2}
}

@article{heStatisticalVariancesDiffusional2018,
  title = {Statistical Variances of Diffusional Properties from Ab Initio Molecular Dynamics Simulations},
  author = {He, Xingfeng and Zhu, Yizhou and Epstein, Alexander and Mo, Yifei},
  year = {2018},
  volume = {4},
  issn = {20573960},
  doi = {10.1038/s41524-018-0074-y},
  abstract = {A comparison of chain-of-states based methods for finding minimum energy pathways (MEPs) is presented. In each method, a set of images along an initial pathway between two local minima is relaxed to find a MEP. We compare the nudged elastic band (NEB), doubly nudged elastic band, string, and simplified string methods, each with a set of commonly used optimizers. Our results show that the NEB and string methods are essentially equivalent and the most efficient methods for finding MEPs when coupled with a suitable optimizer. The most efficient optimizer was found to be a form of the limited-memory Broyden-Fletcher-Goldfarb-Shanno method in which the approximate inverse Hessian is constructed globally for all images along the path. The use of a climbing-image allows for finding the saddle point while representing the MEP with as few images as possible. If a highly accurate MEP is desired, it is found to be more efficient to descend from the saddle to the minima than to use a chain-of-states method with many images. Our results are based on a pairwise Morse potential to model rearrangements of a heptamer island on Pt(111), and plane-wave based density functional theory to model a rollover diffusion mechanism of a Pd tetramer on MgO(100) and dissociative adsorption and diffusion of oxygen on Au(111).},
  file = {/Users/shyue/Zotero/storage/KGGEY78P/2018 - He et al. - npj Computational Materials.pdf},
  journal = {npj Computational Materials},
  number = {1},
  pmid = {18397052}
}

@article{hesterValidatingCIFParser2006,
  title = {A Validating {{CIF}} Parser: {{PyCIFRW}}},
  author = {Hester, J. R.},
  year = {2006},
  month = jul,
  volume = {39},
  pages = {621--625},
  issn = {0021-8898},
  doi = {10.1107/S0021889806015627},
  abstract = {PyCIFRW is a general-purpose Python package providing a simple, powerful interface for working with CIF files. Objects and methods are available for reading, writing and manipulating CIF files and dictionaries. Comprehensive validation of CIF files and dictionaries against DDL1 or DDL2 dictionaries is also possible. PyCIFRW is easily included in larger projects and is portable across a large number of platforms. Although written in an interpreted language, parsing and validation times are acceptable for most applications.},
  file = {/Users/shyue/Zotero/storage/Z8FT694B/2006 - Hester - Journal of Applied Crystallography.pdf},
  journal = {Journal of Applied Crystallography},
  number = {4}
}

@article{heTitaniumNitrideCatalyst2011,
  title = {Titanium Nitride Catalyst Cathode in a {{Li}}-Air Fuel Cell with an Acidic Aqueous Solution.},
  author = {He, Ping and Wang, Yonggang and Zhou, Haoshen},
  year = {2011},
  month = sep,
  volume = {47},
  pages = {10701--3},
  issn = {1364-548X},
  doi = {10.1039/c1cc14144a},
  abstract = {TiN was used as an oxygen reduction reaction (ORR) catalyst in a Li-air fuel cell with a non-aqueous/acidic aqueous hybrid electrolyte. The electrochemical properties of the TiN based catalyst and the single cell were extensively investigated. It is suggested that TiN has considerable electrochemical catalytic activity for Li-air fuel cells in a weak acidic solution.},
  file = {/Users/shyue/Zotero/storage/Y485CDQG/2011 - He, Wang, Zhou - Chemical communications (Cambridge, England).pdf},
  journal = {Chemical communications (Cambridge, England)},
  number = {38},
  pmid = {21892463}
}

@article{heubnerDiffusionLimitedCRateFundamental,
  title = {Diffusion-{{Limited C}}-{{Rate}}: {{A Fundamental Principle Quantifying}} the {{Intrinsic Limits}} of {{Li}}-{{Ion Batteries}}},
  shorttitle = {Diffusion-{{Limited C}}-{{Rate}}},
  author = {Heubner, Christian and Schneider, Michael and Michaelis, Alexander},
  volume = {n/a},
  pages = {1902523},
  issn = {1614-6840},
  doi = {10.1002/aenm.201902523},
  abstract = {The critical challenge for the user acceptance of electric vehicles is the simultaneous improvement of the driving range and fast charging capabilities, which are related to the energy and power density of the storage device. Lithium-ion batteries (LIBs) are currently the most promising candidate to push electric vehicles toward the mass market. However, they suffer from a tradeoff between energy and power density, forbidding arbitrary combinations of high storage capacity and fast charging capability. Herein, a simple electrochemical principle describing the intrinsic limits of LIBs is reported. It is deduced that the tradeoff between energy and power density originates from diffusion limitations in the electrolyte. The electrochemical approach of diffusion-limited current density is adapted to porous Li-ion insertion electrodes, resulting in the ``diffusion-limited C-rate'' (DLC). The theoretical considerations are in excellent agreement with experimentally observed rate limitations of a large number of electrodes with different active materials and varying design parameters. While the C-rate drawn from an LIB cannot be higher than the DLC without significant capacity decline, parameter variations that improve the DLC reduce the nominal specific capacity. This relationship makes the DLC a fundamental quantity revealing the most expedient optimization approaches and promising directions for future battery research and development.},
  copyright = {\textcopyright{} 2019 The Authors. Published by WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim},
  file = {/Users/shyue/Zotero/storage/UZS64TE8/Heubner et al. - Diffusion-Limited C-Rate A Fundamental Principle .pdf;/Users/shyue/Zotero/storage/XAEHT9X8/aenm.html},
  journal = {Advanced Energy Materials},
  keywords = {energy density,fast charging,Li-ion batteries,power density,tradeoff},
  language = {en},
  number = {n/a}
}

@article{heVNaVOPOTextlesssubTextgreater42016,
  title = {{$\beta$}-{{NaVOPO}} \textbackslash textlesssub\textbackslash textgreater4\textbackslash textless/Sub\textbackslash textgreater {{Obtained}} by a {{Low}}-{{Temperature Synthesis Process}}: {{A New}} 3.3 {{V Cathode}} for {{Sodium}}-{{Ion Batteries}}},
  author = {He, Guang and Huq, Ashfia and Kan, Wang Hay and Manthiram, Arumugam},
  year = {2016},
  pages = {acs.chemmater.5b04992},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b04992},
  file = {/Users/shyue/Zotero/storage/UTRRQI4V/2016 - He et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{heydEfficientHybridDensity2004,
  title = {Efficient Hybrid Density Functional Calculations in Solids: Assessment of the {{Heyd}}-{{Scuseria}}-{{Ernzerhof}} Screened {{Coulomb}} Hybrid Functional.},
  author = {Heyd, Jochen and Scuseria, Gustavo E},
  year = {2004},
  month = jul,
  volume = {121},
  pages = {1187--92},
  issn = {0021-9606},
  doi = {10.1063/1.1760074},
  abstract = {The present work introduces an efficient screening technique to take advantage of the fast spatial decay of the short range Hartree-Fock (HF) exchange used in the Heyd-Scuseria-Ernzerhof (HSE) screened Coulomb hybrid density functional. The screened HF exchange decay properties and screening efficiency are compared with traditional hybrid functional calculations on solids. The HSE functional is then assessed using 21 metallic, semiconducting, and insulating solids. The examined properties include lattice constants, bulk moduli, and band gaps. The results obtained with HSE exhibit significantly smaller errors than pure density functional theory (DFT) calculations. For structural properties, the errors produced by HSE are up to 50\% smaller than the errors of the local density approximation, PBE, and TPSS functionals used for comparison. When predicting band gaps of semiconductors, we found smaller errors with HSE, resulting in a mean absolute error of 0.2 eV (1.3 eV error for all pure DFT functionals). In addition, we present timing results which show the computational time requirements of HSE to be only a factor of 2-4 higher than pure DFT functionals. These results make HSE an attractive choice for calculations of all types of solids.},
  file = {/Users/shyue/Zotero/storage/TXG69E2Y/2004 - Heyd, Scuseria - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  language = {en},
  number = {3},
  pmid = {15260659}
}

@article{heydenEfficientMethodsFinding2005,
  title = {Efficient Methods for Finding Transition States in Chemical Reactions: {{Comparison}} of Improved Dimer Method and Partitioned Rational Function Optimization Method},
  author = {Heyden, Andreas and Bell, Alexis T. and Keil, Frerich J.},
  year = {2005},
  volume = {123},
  issn = {00219606},
  doi = {10.1063/1.2104507},
  abstract = {A combination of interpolation methods and local saddle-point search algorithms is probably the most efficient way of finding transition states in chemical reactions. Interpolation methods such as the growing-string method and the nudged-elastic band are able to find an approximation to the minimum-energy pathway and thereby provide a good initial guess for a transition state and imaginary mode connecting both reactant and product states. Since interpolation methods employ usually just a small number of configurations and converge slowly close to the minimum-energy pathway, local methods such as partitioned rational function optimization methods using either exact or approximate Hessians or minimum-mode-following methods such as the dimer or the Lanczos method have to be used to converge to the transition state. A modification to the original dimer method proposed by [Henkelman and Jonnson J. Chem. Phys. 111, 7010 (1999)] is presented, reducing the number of gradient calculations per cycle from six to four gradients or three gradients and one energy, and significantly improves the overall performance of the algorithm on quantum-chemical potential-energy surfaces, where forces are subject to numerical noise. A comparison is made between the dimer methods and the well-established partitioned rational function optimization methods for finding transition states after the use of interpolation methods. Results for 24 different small- to medium-sized chemical reactions covering a wide range of structural types demonstrate that the improved dimer method is an efficient alternative saddle-point search algorithm on medium-sized to large systems and is often even able to find transition states when partitioned rational function optimization methods fail to converge.},
  file = {/Users/shyue/Zotero/storage/3AZN8IRV/2005 - Heyden, Bell, Keil - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  number = {22},
  pmid = {16375464}
}

@article{heydEnergyBandGaps2005,
  title = {Energy Band Gaps and Lattice Parameters Evaluated with the {{Heyd}}-{{Scuseria}}-{{Ernzerhof}} Screened Hybrid Functional.},
  author = {Heyd, Jochen and Peralta, Juan E and Scuseria, Gustavo E and Martin, Richard L},
  year = {2005},
  month = nov,
  volume = {123},
  pages = {174101},
  issn = {0021-9606},
  doi = {10.1063/1.2085170},
  abstract = {This work assesses the Heyd-Scuseria-Ernzerhof (HSE) screened Coulomb hybrid density functional for the prediction of lattice constants and band gaps using a set of 40 simple and binary semiconductors. An extensive analysis of both basis set and relativistic effects is given. Results are compared with established pure density functionals. For lattice constants, HSE outperforms local spin-density approximation (LSDA) with a mean absolute error (MAE) of 0.037 A for HSE vs 0.047 A for LSDA. For this specific test set, all pure functionals tested produce MAEs for band gaps of 1.0-1.3 eV, consistent with the very well-known fact that pure functionals severely underestimate this property. On the other hand, HSE yields a MAE smaller than 0.3 eV. Importantly, HSE correctly predicts semiconducting behavior in systems where pure functionals erroneously predict a metal, such as, for instance, Ge. The short-range nature of the exchange integrals involved in HSE calculations makes their computation notably faster than regular hybrid functionals. The current results, paired with earlier work, suggest that HSE is a fast and accurate alternative to established density functionals, especially for solid state calculations.},
  file = {/Users/shyue/Zotero/storage/2KRQ77SJ/2005 - Heyd et al. - The Journal of chemical physics.pdf},
  journal = {The Journal of chemical physics},
  number = {17},
  pmid = {16375511}
}

@article{heydErratumHybridFunctionals2006,
  title = {Erratum: ``{{Hybrid}} Functionals Based on a Screened {{Coulomb}} Potential'' [{{J}}. {{Chem}}. {{Phys}}. 118, 8207 (2003)]},
  author = {Heyd, Jochen and Scuseria, Gustavo E. and Ernzerhof, Matthias},
  year = {2006},
  volume = {124},
  pages = {219906},
  issn = {00219606},
  doi = {10.1063/1.2204597},
  file = {/Users/shyue/Zotero/storage/URDZ597V/2006 - Heyd, Scuseria, Ernzerhof - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  number = {21}
}

@article{heydHybridFunctionalsBased2003,
  title = {Hybrid Functionals Based on a Screened {{Coulomb}} Potential},
  author = {Heyd, Jochen and Scuseria, Gustavo E. and Ernzerhof, Matthias},
  year = {2003},
  volume = {118},
  pages = {8207},
  issn = {00219606},
  doi = {10.1063/1.1564060},
  abstract = {Hybrid density functionals are very successful in describing a wide range of molecular properties accurately. In large molecules and solids, however, calculating the exact (Hartree-Fock) exchange is computationally expensive, especially for systems with metallic characteristics. In the present work, we develop a new hybrid density functional based on a screened Coulomb potential for the exchange interaction which circumvents this bottleneck. The results obtained for structural and thermodynamic properties of molecules are comparable in quality to the most widely used hybrid functionals. In addition, we present results of periodic boundary condition calculations for both semiconducting and metallic single wall carbon nanotubes. Using a screened Coulomb potential for Hartree-Fock exchange enables fast and accurate hybrid calculations, even of usually difficult metallic systems. The high accuracy of the new screened Coulomb potential hybrid, combined with its computational advantages, makes it widely applicable to large molecules and periodic systems. (C) 2003 American Institute of Physics.},
  file = {/Users/shyue/Zotero/storage/XUQHBAUN/2003 - Heyd, Scuseria, Ernzerhof - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  keywords = {ALGORITHM,CARBON NANOTUBES,DENSITY,ENERGY,EXACT-EXCHANGE,FAST MULTIPOLE METHOD,GAUSSIAN-ORBITALS,GENERALIZED-GRADIENT-APPROXIMATION,HARTREE-FOCK,Heyd2003,PERIODIC-SYSTEMS},
  number = {18}
}

@article{hibinoRapidDischargePerformance2004,
  title = {Rapid Discharge Performance of Composite Electrode of Hydrated Sodium Manganese Oxide and Acetylene Black},
  author = {Hibino, Mitsuhiro and Kawaoka, Hirokazu and Zhou, Haoshen and Honma, Itaru},
  year = {2004},
  month = nov,
  volume = {49},
  pages = {5209--5216},
  issn = {00134686},
  doi = {10.1016/j.electacta.2004.07.002},
  abstract = {Hydrated sodium manganese oxide was synthesized by reducing permanganate ion using ethanol by a sol\textendash gel method. By including acetylene black in the synthetic reaction, we obtained composite materials in which sodium manganese oxide hydrate particles were small and mixed well with the acetylene black. We evaluated those composites as a lithium battery cathode and found that they showed 170mAh g-1 under 5mAg-1 and 117mAh g-1 under 5Ag-1 on the basis of composite weight. This rapid discharge performance was probably caused by the favorable contact condition of the composite constituents.},
  file = {/Users/shyue/Zotero/storage/3JQP6KDV/2004 - Hibino et al. - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta},
  keywords = {cathode material,composite material,lithium battery,rapid discharge,sodium manganese oxide},
  number = {28}
}

@article{hidalgoRationalSynthesisElectrochemical2019,
  title = {Rational {{Synthesis}} and {{Electrochemical Performance}} of {{LiVOPO4 Polymorphs}}},
  author = {Hidalgo, Marc F. V. and Lin, Yuh-Chieh and Grenier, Antonin and Xiao, Dongdong and Rana, Jatinkumar and Xin, Huolin and Tran, Richard and Zuba, Mateusz J and Donohue, Jennifer and Omenya, Frederick O. and Chu, Iek-Heng and Wang, Zhenbin and Li, XiangGuo and Chernova, Natasha and Chapman, Karena W. and Zhou, Guangwen and Piper, Louis F.J. and Ong, Shyue Ping and Whittingham, M. Stanley},
  year = {2019},
  issn = {2050-7488},
  doi = {10.1039/C8TA12531G},
  abstract = {LiVOPO4 is a promising cathode material for Li-ion batteries due to its ability to intercalate up to two electrons per vanadium redox center. However, LiVOPO4 exhibits polymorphism, forming either the {$\alpha$} I , {$\beta$}, or {$\epsilon$} phase. A thorough comparison between the properties of these phases is difficult because they usually differ in synthesis methods. In this study, we synthesize all three polymorphs by annealing a single precursor, LiVOPO4.2H2O, thereby reducing the effect of synthesis on the properties of the materials. We show through in-situ XRD with heating and DFT calculations that, in terms of stability, {$\alpha$} I -LiVOPO4 \textbackslash textless {$\epsilon$}-LiVOPO4 {$\leq$} {$\beta$}-LiVOPO4 . We also show experimentally and through DFT calculations that the tolerance to Ointerstitials and O-vacancies can explain the differences in stability, morphology, and electrochemical performance between {$\beta$}- and {$\epsilon$}-LiVOPO4 . {$\beta$}-LiVOPO4 is more stable in the presence of O-interstitials while {$\epsilon$}-LiVOPO4 is favored in the presence of O-vacancies. These defects affect the surface energies and morphology of the products formed, which are confirmed in the Wulff shape calculations and Transmission Electron Microscopy images. These imply that {$\beta$}-LiVOPO4 has an improved rate performance under an oxidizing atmosphere due to the increased presence of facets with superior ion diffusion at the surface. This improved performance is seen by the improved rate capability and capacity of {$\beta$}-LiVOPO4 in the high-voltage region. In contrast, synthesis conditions have little effect on improving the rate performance of {$\epsilon$}-LiVOPO4 .},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/54VEH24M/2019 - Hidalgo et al. - Journal of Materials Chemistry A.pdf},
  journal = {Journal of Materials Chemistry A},
  keywords = {corresponding}
}

@article{hiltonINFRAREDTRANSMITTINGMATERIALS1973,
  title = {{{INFRARED TRANSMITTING MATERIALS}}},
  author = {Hilton, A. Ray},
  year = {1973},
  volume = {2},
  pages = {211--225},
  abstract = {The beginning of transmission for a solid occurs at a wavelength corresponding to the energy of its forbidden gap. The long wavelength cut off for the solid is usually determined by a lattice or lattice type absorption of the constituent elements. These two wavelength limits are qualitatively predictable from the position of the constituent elements in the Periodic Table; that is{$\sim$} their atomic masses and electronic con- figurations. Absorption within the transmission range is usually related to impurities or the perfection of the sample and is thus related to the method of preparation. Materials in present use can be organized into four groups for comparison: alkali and alkaline earth halides{$\sim$} crystalline samiconductors; hot pressed II-VI compounds3 and the chalcogenide glasses. The distinc- tion between classes to some extent is related to methods of fabrication as well as chemical composition. Comparison of the physical properties considered important for optical applications shows that each family or group of materials has its own set of disadvantages. Current programs to improve the quality of existing materials are related to method of preparation. For example{$\sim$} crystalline semiconductors have generally been used in single crystal form. For this reason{$\sim$} the size of optical components fabricated from high quality materials has been limited, Recently 3 materials scientists have realized that high performance optical elements can be fabricated from polycrystalline material provided purity and grain size are controlled. For this reason current programs are aimed at developing new preparatory tech- niques for forming large pieces of crystalline materials. New melt and CV0 methods ace being developed. The emphasis on quality has led to d{$\sim$}nands for new evaluation techniques. The new techniques must furnish quantitative information concerning the quality of the material prior to fabrication.},
  file = {/Users/shyue/Zotero/storage/65XNQUYS/1973 - Hilton - Journal of Electronic Materials.pdf},
  journal = {Journal of Electronic Materials},
  number = {2}
}

@article{hinKineticMonteCarlo2011,
  title = {Kinetic {{Monte Carlo Simulations}} of {{Anisotropic Lithium Intercalation}} into {{LixFePO4 Electrode Nanocrystals}}},
  author = {Hin, C{\'e}line},
  year = {2011},
  month = may,
  pages = {n/a--n/a},
  issn = {1616301X},
  doi = {10.1002/adfm.201002049},
  abstract = {The kinetic anisotropy of lithium ion adsorption and lithium absorption for LixFePO4 olivine nanocrystals is simulated and reported. The kinetics depend on the orientation of the electrolyte/LixFePO4 interface with respect to the far-field ionic fl ux. As a consequence of these kinetics and a Li miscibility gap in LixFePO4, the particle geometry and orientation also have an effect on the morphology of the two-phase evolution. These processes accompany the charge and discharge behavior in battery microstructures and a direct infl uence on battery behavior is suggested. A kinetic Monte Carlo (KMC) algorithm based on a cathode particle rigid lattice is used to simulate the kinetics in this system. In these simulations the adsorption kinetics of the electrolyte/electrode interface are treated by coupling the normal fl ux outside the particle from a continuum numerical simulation of Li-ion diffusion in the electrolyte to the atomistic KMC model within the particle. The interfacial reaction depends on local concentration and the potential drop at the interface via the Butler\textendash Volmer (B\textendash V) relation. The atomic potentials for the KMC simulation are derived from empirical solubility limits (as determined by OCV measurements). The main results show that the galvanostatic lithium-uptake/cellvoltage has three regimes: 1) a decreasing cell potential for Li-insertion into a Li-poor phase; 2) a nearly constant potential after the nucleation of a Li-rich phase Li(1-{$\beta$} )FePO4; 3) a decreasing cell potential after the Li-poor phase has been evolved into a Li-rich phase. The behavior in the second regime is sensitive to crystallographic orientation.},
  file = {/Users/shyue/Zotero/storage/MJ9UP7HC/2011 - Hin - Advanced Functional Materials.pdf},
  journal = {Advanced Functional Materials}
}

@article{hinumaBandAlignmentSemiconductors2014,
  title = {Band Alignment of Semiconductors from Density-Functional Theory and Many-Body Perturbation Theory},
  author = {Hinuma, Yoyo and Gr{\"u}neis, Andreas and Kresse, Georg and Oba, Fumiyasu},
  year = {2014},
  volume = {90},
  pages = {155405},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.90.155405},
  abstract = {The band lineup, or alignment, of semiconductors is investigated via first-principles calculations based on density functional theory (DFT) and many-body perturbation theory (MBPT). Twenty-one semiconductors including C, Si, and Ge in the diamond structure, BN, AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs, InSb, ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe in the zinc-blende structure, and GaN and ZnO in the wurtzite structure are considered in view of their fundamental and technological importance. Band alignments are determined using the valence and conduction band offsets from heterointerface calculations, the ionization potential (IP) and electron affinity (EA) from surface calculations, and the valence band maximum and conduction band minimum relative to the branch point energy, or charge neutrality level, from bulk calculations. The performance of various approximations to DFT and MBPT, namely the Perdew-Burke-Ernzerhof (PBE) semilocal functional, the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional, and the GW approximation with and without vertex corrections in the screened Coulomb interaction, is assessed using the GW{$\Gamma$}1 approximation as a reference, where first-order vertex corrections are included in the self-energy. The experimental IPs, EAs, and band offsets are well reproduced by GW{$\Gamma$}1 for most of the semiconductor surfaces and heterointerfaces considered in this study. The PBE and HSE functionals show sizable errors in the IPs and EAs, in particular for group II-VI semiconductors with wide band gaps, but are much better in the prediction of relative band positions or band offsets due to error cancellation. The performance of the GW approximation is almost on par with GW{$\Gamma$}1 as far as relative band positions are concerned. The band alignments based on average interfacial band offsets for all pairs of 17 semiconductors and branch point energies agree with explicitly calculated interfacial band offsets with small mean absolute errors of both {$\sim$}0.1eV, indicating a good overall transitivity of the band offsets. The alignment based on IPs from selected nonpolar surfaces performs comparably well in the prediction of band offsets at most of the considered interfaces. The maximum errors are, however, as large as 0.3, 0.4, and 0.7 eV for the alignments based on the average band offsets, branch point energies, and IPs, respectively. This margin of error should be taken into account when performing materials screening using these alignments.},
  file = {/Users/shyue/Zotero/storage/YEGKWHA8/2014 - Hinuma et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {15}
}

@article{hinumaTemperatureconcentrationPhaseDiagram2008,
  title = {Temperature-Concentration Phase Diagram of {{P2}}-{{NaxCoO2}} from First-Principles Calculations},
  author = {Hinuma, Yoyo and Meng, Ying and Ceder, Gerbrand},
  year = {2008},
  month = jun,
  volume = {77},
  pages = {1--16},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.77.224111},
  abstract = {Temperature-concentration phase diagrams for NaxCoO2 (0.5 \textbackslash textless= x \textbackslash textless= 1) are obtained by combining density functional theory (DFT) in the generalized gradient approximation (GGA) and in the GGA with Hubbard U correction (GGA+U) with the cluster expansion and Monte Carlo simulation technique. In the GGA, holes are delocalized over the Co layer, while in GGA+U the charges on the Co layer completely localize, forming distinct Co3+ and Co4+ cations. The leading interactions in GGA are long-range in-plane electrostatics and relaxation effects, whereas in GGA+U Co-Co interactions dominate. Comparison of ground states, c-lattice parameter, and Na1/Na2 ratio with experimental results consistently suggests that GGA is a better approximation for 0.5 \textbackslash textless= x \textbackslash textless= 0.8.},
  file = {/Users/shyue/Zotero/storage/MT3TT2VA/2008 - Hinuma, Meng, Ceder - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {22}
}

@article{hipplerStructureNa3OCl1990,
  title = {Structure of {{Na3OCl}}},
  author = {Hippler, K. and Sitta, S. and Vogt, P. and Sabrowsky, H.},
  year = {1990},
  month = may,
  volume = {46},
  pages = {736--738},
  issn = {01082701},
  doi = {10.1107/S010827018900990X},
  abstract = {Mr = 120.422, cubic, Pm3m, a = 4.496 (2) A, V = 90.88/{$\sim$}3, Z = 1, Dx = 2.200 g cm -3, a(Mo Ka) = 0.71069 A, Iz = 11-58 cm-1, F(000) = 58, T= 293 K, R = 0-0269 for 74 unique observed reflections. The compound crystallizes in the perovskite structure type. The Na atom is coordinated by two O atoms (axial) and four C1 atoms (equatorial) in a distorted octahedral environment. Oxygen is surrounded octahedrally by six Na atoms and chlorine is coordinated by 12 Na atoms.},
  file = {/Users/shyue/Zotero/storage/437R7ZIK/1990 - Hippler et al. - Acta Crystallographica Section C Crystal Structure Communications.pdf},
  journal = {Acta Crystallographica Section C Crystal Structure Communications},
  number = {5}
}

@incollection{hirakuriClassicalMolecularDynamics2009,
  title = {Classical {{Molecular Dynamics Simulations}} on {{Fast Li Ion Conduction}} in ({{Li}},{{La}}){{TiO3}}},
  booktitle = {{{ELECTROCERAMICS IN JAPAN XI}}},
  author = {Hirakuri, Masashi and Okumura, Toyoki and Saito, Morihiro and Kuwano, Jun},
  editor = {Kato, K and Takenaka, T and Takata, M and Shinozaki, K},
  year = {2009},
  pages = {61--64},
  publisher = {{TRANS TECH PUBLICATIONS LTD}},
  abstract = {In order to reproduce the observed ionic conductivities and activation energies computationally, the potential parameters (PMs) were optimized for classical molecular dynamic simulations on Li ion conduction in the A-site deficient perovskite solid solution La0.56Li0.33TiO3 with disordered A-site ion arrangement. By the use of the optimized PMs, the conductivities and the activation energies were improved considerably from 4.1 x 10(-3) Scm(-1) to 4.4 x 10(-2) Scm(-1) at 800 K and 0.02 eV to 0.2 eV, respectively. The pair correlation functions calculated with the optimized PMs reveal that the Li-ions are located somewhat broadly mainly in the vicinity of the midpoint between the center of the A-site and the center of the bottleneck formed by four O2-, and that the simulated Li location is significantly related to the conductivity.},
  keywords = {A-SITE IONS,Ionic conductivity,LA0.6LI0.2TIO3,Lanthanum lithium titanate,Li-ADPESS,LITHIUM,Lithium ion,Molecular dynamics simulation,Perovskite,SOLID-SOLUTION LA0.67-XLI3XTIO3}
}

@article{hiranoRelationshipNonstoichiometryPhysical1995,
  title = {Relationship between Non-Stoichiometry and Physical Properties in {{LiNiO2}}},
  author = {Hirano, A. and Kanno, R. and Kawamoto, Y. and Takeda, Y. and Yamaura, K. and Takano, M. and Ohyama, K. and Ohashi, M. and Yamaguchi, Y.},
  year = {1995},
  month = may,
  volume = {78},
  pages = {123--131},
  issn = {01672738},
  doi = {10.1016/0167-2738(95)00005-Q},
  file = {/Users/shyue/Zotero/storage/GFT347P6/1995 - Hirano et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {lithium deintercalation,lithium nickel oxide,magnetic property,neutron diffraction},
  number = {1-2}
}

@article{hirosakiDiscoveryNewNitridosilicate2014,
  title = {Discovery of {{New Nitridosilicate Phosphors}} for {{Solid State Lighting}} by the {{Single}}-{{Particle}}-{{Diagnosis Approach}}},
  author = {Hirosaki, Naoto and Takeda, Takashi and Funahashi, Shiro and Xie, Rong-jun},
  year = {2014},
  month = jul,
  volume = {26},
  pages = {4280--4288},
  issn = {0897-4756},
  doi = {10.1021/cm501866x},
  abstract = {Discovery of novel luminescent materials is of fundamental importance in the advancement of solid state lighting and flat panel display technologies. In this work, we report a single-particle-diagnosis method for the discovery of new phosphors by just characterizing a luminescent crystalline particle as small as 10 {$\mu$}m in diameter. We explored single- particle fluorescence imaging and spectroscopy techniques to evaluate the photoluminescence of a phosphor particle distinguished from a complex powder mixture and applied a high-resolution single-crystal X-ray diffractometer to determine its crystal structure. The approach enabled us to discover two new phosphors in the Ba 3 N 2 -Si 3 N 4 -AlN ternary system: Ba 2+ and BaSi 4 Al 3 N 9 :Eu 2+ . Ba 5 Si 11 Al 7 N 25 :Eu 2+ 5 Si 11 Al 7 N 25 :Eu crystallizes in the space group of Pnnm (no. 58) with a = 9.5923(2), b = 21.3991(5), c = 5.8889 (2) \AA{} and Z = 2, while BaSi 2+ 4 Al 3 N 9 :Eu in the space group of P21/C (no.14) with a = 5.8465(4), b = 26.7255(18), c = 5.8386(4) \AA, {$\beta$} = 118.897\textdegree and Z = 4. The single-particle photoluminescence of Ba 5 Si 11 Al 7 N 25 :Eu 2+ shows yellow emission ({$\lambda$} em = 568 nm, fwhm = 98 nm) and a quantum efficiency of 36\% under the 405 nm excitation. BaSi 4 Al 3 N 9 :Eu 2+ shows blue emission ({$\lambda$} em = 500 nm, fwhm = 67 nm) upon the 365 nm excitation.},
  file = {/Users/shyue/Zotero/storage/VM3PYZZM/2014 - Hirosaki et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {14}
}

@article{hoangDefectChemistryLayered2014,
  title = {Defect Chemistry in Layered Transition-Metal Oxides from Screened Hybrid Density Functional Calculations},
  author = {Hoang, Khang and Johannes, Michelle D.},
  year = {2014},
  issn = {2050-7488},
  doi = {10.1039/c4ta00673a},
  abstract = {We report a comprehensive first-principles study of the thermodynamics and transport of intrinsic point defects in layered oxide cathode materials LiMO2 (M=Co, Ni), using density-functional theory and the Heyd-Scuseria-Ernzerhof screened hybrid functional. We find that LiCoO2 has a complex defect chemistry; different electronic and ionic defects can exist under different synthesis conditions, and LiCoO2 samples free of cobalt antisite defects can be made under Li-excess (Co-deficient) environments. A defect model for lithium over-stoichiometric LiCoO2 is also proposed, which involves negatively charged lithium antisites and positively charged small (hole) polarons. In LiNiO2, a certain amount of Ni3+ ions undergo charge disproportionation and the concentration of nickel ions in the lithium layers is high. Tuning the synthesis conditions may reduce the nickel antisites but would not remove the charge disproportionation. In addition, we find that LiMO2 cannot be doped n- or p-type; the electronic conduction occurs via hopping of small polarons and the ionic conduction occurs via migration of lithium vacancies, either through a monovacancy or divacancy mechanism, depending on the vacancy concentration.},
  file = {/Users/shyue/Zotero/storage/ZRAA7AKJ/2014 - Hoang, Johannes - Journal of Materials Chemistry A.pdf},
  journal = {Journal of Materials Chemistry A}
}

@article{hoangDefectPhysicsChemistry2016,
  title = {Defect {{Physics}} and {{Chemistry}} in {{Layered Mixed Transition Metal Oxide Cathode Materials}}: ({{Ni}},{{Co}},{{Mn}}) vs ({{Ni}},{{Co}},{{Al}})},
  author = {Hoang, Khang and Johannes, Michelle},
  year = {2016},
  pages = {acs.chemmater.5b04219},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b04219},
  file = {/Users/shyue/Zotero/storage/IN365PJL/2016 - Hoang, Johannes - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{hoangTailoringNativeDefects2011,
  title = {Tailoring {{Native Defects}} in {{LiFePO}} 4 : {{Insights}} from {{First}}-{{Principles Calculations}}},
  author = {Hoang, Khang and Johannes, Michelle},
  year = {2011},
  doi = {10.1021/cm200725j},
  abstract = {We report first-principles density-functional theory studies of native point defects and defect complexes in olivine-type LiFePO4, a promising candidate for rechargeable Li-ion battery electrodes. The defects are characterized by their formation energies, which are calculated within the GGA\th U framework. We find that native point defects are charged, and each defect is stable in one charge state only. Removing electrons from the stable defects always generates defect complexes containing small hole polarons. Defect formation energies, hence concentrations, and defect energy landscapes are all sensitive to the choice of atomic chemical potentials, which represent experimental conditions. One can, therefore, suppress or enhance certain native defects in LiFePO4 via tuning the synthesis conditions. On the basis of our results, we provide insights on how to obtain samples in experiments with tailored defect concentrations for targeted applications. We also discuss the mechanisms for ionic and electronic conduction in LiFePO4 and suggest strategies for enhancing the electrical conductivity.},
  file = {/Users/shyue/Zotero/storage/I7IIISF3/2011 - Hoang, Johannes - Chem. Mater.pdf},
  journal = {Chem. Mater.},
  keywords = {defects,first-principles,ionic conduction,lithium iron phosphate,polaron}
}

@article{hobbsUnderstandingComplexMetallic2003,
  title = {Understanding the Complex Metallic Element {{Mn}}. {{I}}. {{Crystalline}} and Noncollinear Magnetic Structure of {$\alpha$}-{{Mn}}},
  author = {Hobbs, D. and Hafner, J. and Spi{\v s}{\'a}k, D.},
  year = {2003},
  month = jul,
  volume = {68},
  pages = {9--14},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.68.014407},
  journal = {Physical Review B},
  number = {1}
}

@article{hodesPerovskiteBasedSolarCells2013,
  title = {Perovskite-{{Based Solar Cells}}},
  author = {Hodes, G.},
  year = {2013},
  volume = {342},
  pages = {317--318},
  issn = {0036-8075},
  doi = {10.1126/science.1245473},
  journal = {Science},
  number = {6156}
}

@article{hodesPhotovoltaicsPerovskiteCells2014,
  title = {Photovoltaics: {{Perovskite}} Cells Roll Forward},
  author = {Hodes, Gary and Cahen, David},
  year = {2014},
  month = jan,
  volume = {8},
  pages = {87--88},
  issn = {1749-4885},
  doi = {10.1038/nphoton.2014.5},
  abstract = {Reports of perovskite solar cells fabricated at temps. compatible with polymer substrates indicate that high-performance flexible cells are now an exciting proposition. However, increasing the cell area and stability and addressing environmental concerns are aspects requiring attention. [on SciFinder(R)]},
  journal = {Nature Photonics},
  number = {2}
}

@article{hoffmanEnvironmentalQualificationTesting1978,
  title = {Environmental {{Qualification Testing}} of {{Terrestrial Solar Cell Modules}}.},
  author = {Hoffman, A R and Ross Jr., R G},
  year = {1978},
  pages = {835--842},
  issn = {01608371},
  abstract = {The placement of solar cell modules in various climates and locations throughout the world results in different degrees and combinations of environmental stresses. Coupled with a design lifetime goal of 20 years, early detection and correction of module design deficiencies can result in significantly better long-term economics. This paper describes an environmental test research program for developing qualification requirements and procedures for flat-plate solar cell modules. A multiple iterative approach for establishing and evaluating test requirements is discussed as well as the rationale for the selection of levels and durations for the current qualification tests. The status of study efforts involving optical surface soiling, encapsulation delamination, and voltage bias-humidity testing is reviewed.},
  journal = {Conference Record of the IEEE Photovoltaic Specialists Conference}
}

@article{hohenbergp.andkohnInhomogeneousElectronGas1964,
  title = {Inhomogeneous Electron Gas},
  author = {{Hohenberg, P. {and} Kohn}, W.},
  year = {1964},
  volume = {136},
  pages = {B864},
  issn = {01631829},
  doi = {10.1103/PhysRevB.7.1912},
  abstract = {This paper deals with the ground state of an interacting electron gas in an external potential v(r). It is proved that there exists a universal functional of the density, F[n(r)], independent of v(r), such that the expression E{$\equiv\int$}v(r)n(r)dr+F[n(r)] has as its minimum value the correct ground-state energy associated with v(r). The functional F[n(r)] is then discussed for two situations: (1) n(r)=n0+\~n(r), \~n/n0{$\ll$}1, and (2) n(r)={$\phi$}(r/r0) with {$\phi$} arbitrary and r0\textrightarrow{$\infty$}. In both cases F can be expressed entirely in terms of the correlation energy and linear and higher order electronic polarizabilities of a uniform electron gas. This approach also sheds some light on generalized Thomas-Fermi methods and their limitations. Some new extensions of these methods are presented.},
  file = {/Users/shyue/Zotero/storage/VU55I7GY/1964 - Hohenberg, Kohn - Physical Review.pdf},
  journal = {Physical Review},
  pmid = {14995397}
}

@article{hokeReversiblePhotoinducedTrap2015,
  title = {Reversible Photo-Induced Trap Formation in Mixed-Halide Hybrid Perovskites for Photovoltaics},
  author = {Hoke, Eric T and Slotcavage, Daniel J and Dohner, Emma R and Bowring, Andrea R and Karunadasa, Hemamala I and McGehee, Michael D},
  year = {2015},
  volume = {6},
  pages = {613--617},
  issn = {2041-6520},
  doi = {10.1039/C4SC03141E},
  abstract = {We report on reversible, light-induced transformations in (CH3NH3)Pb(BrxI1-x)3. Photoluminescence (PL) spectra of these perovskites develop a new, red-shifted peak at 1.68 eV that grows in intensity under constant, 1-sun illumination in less than a minute. This is accompanied by an increase in sub-bandgap absorption at [similar]1.7 eV, indicating the formation of luminescent trap states. Light soaking causes a splitting of X-ray diffraction (XRD) peaks, suggesting segregation into two crystalline phases. Surprisingly, these photo-induced changes are fully reversible; the XRD patterns and the PL and absorption spectra revert to their initial states after the materials are left for a few minutes in the dark. We speculate that photoexcitation may cause halide segregation into iodide-rich minority and bromide-enriched majority domains, the former acting as a recombination center trap. This instability may limit achievable voltages from some mixed-halide perovskite solar cells and could have implications for the photostability of halide perovskites used in optoelectronics.},
  journal = {Chemical Science},
  number = {1}
}

@article{holsteinStudiesPolaronMotion1959,
  title = {Studies of {{Polaron Motion}} .1. {{The Molecular}}-{{Crystal Model}}},
  author = {Holstein, T.},
  year = {1959},
  volume = {8},
  pages = {325--342},
  file = {/Users/shyue/Zotero/storage/RB2GZAFT/1959 - Holstein - Annals of Physics.pdf},
  journal = {Annals of Physics},
  number = {3}
}

@article{holsteinStudiesPolaronMotion1959a,
  title = {Studies of Polaron Motion {{Part II}}. {{The}} ``Small'' Polaron},
  author = {Holstein, T.},
  year = {1959},
  volume = {8},
  pages = {343--389},
  issn = {00034916},
  doi = {10.1016/0003-4916(59)90003-X},
  abstract = {The one-dimensional molecular-crystal model of polaron motion, described in the preceding paper, is here analyzed for the case in which the electronic-overlap term of the total Hamiltonian is a small perturbation. In zeroth order \textemdash i.e., in the absence of this term\textemdash the electron is localized at a given site, p. The vibrational state of the system is specified by a set of quantum-numbers, Nk, giving the degree of excitation of each vibration-mode; the latter differ from the conventional modes in that in each of them, the equilibrium displacement, about which the system oscillates, depends upon the location of the electron. The presence of a nonvanishing electronic-overlap term gives rise to transitions in which the electron jumps to a neighboring site (p \textrightarrow{} p {$\pm$} 1), and in which either all of the Nk remain unaltered (``diagonal'' transitions) or in which some of them change by {$\pm$}1 (``nondiagonal'' transitions). The two types of transitions play fundamentally different roles. At sufficiently low temperatures, the diagonal transitions are dominant. They give rise to the formation of Bloch-type bands whose widths (see Eq. 37) are each given by the product of the electronic-overlap integral, and a vibrational overlap-integral, the latter being an exponentially falling function of the Nk (and, hence, of temperature). In this low-temperature domain, the role of the nondiagonal transitions is essentially one of scattering. In the absence of other scattering mechanisms, such as impurity scattering, they determine the lifetimes of the polaron-band states and, hence, the mean free path for typical transport quantities, such as electron diffusivity. With rising temperature, the probability of the off-diagonal transitions goes up exponentially. This feature, together with the above-mentioned drop in bandwidth, results, e.g., in an exponentially diminishing diffusivity. Eventually, a temperature, the Debye \$\th eta\$, is reached at which the energy uncertainty, , associated with the finite lifetime of the states, is equal to the bandwidth. At this point, the Bloch states lose their individual characteristics (in particular, those which depend upon electronic wave number); the bands may then be considered as ``washed out''. For temperatures \textbackslash textgreaterTt, electron motion is predominantly a diffusion process. The elementary steps of this process consist of the random-jumps between neighboring sites associated with the nondiagonal transitions. In conformance with this picture, the electron diffusivity is, apart from a numerical factor, the product of the square of the lattice distance and the total non-diagonal transition probability, and is therefore an exponentially rising function of temperature. The limit, Jmax, of the magnitude of the electronic overlap term, beyond which the perturbation treatment of the present paper becomes inapplicable, is investigated. For representative values of the parameters entering into the theory, Jmax 0.12 ev and 0.035 ev for the extreme cases of (a) width of the ground-state polaron-band and (b) high-temperature site-jump probabilities (these numbers correspond to electronic bandwidths of 0.24 ev and 0.07 ev, respectively). For electronic bandwidths in excess of these limits, a treatment based on the adiabatic approach is required; preliminary results of such a treatment are given for the above two cases.},
  file = {/Users/shyue/Zotero/storage/IVVL6CEL/1959 - Holstein - Annals of Physics(2).pdf},
  journal = {Annals of Physics},
  number = {3}
}

@article{holzwarthComputerModelingLithium2011,
  title = {Computer Modeling of Lithium Phosphate and Thiophosphate Electrolyte Materials},
  author = {Holzwarth, N.a.W. and Lepley, N.D. and a. Du, Yaojun},
  year = {2011},
  month = aug,
  volume = {196},
  pages = {6870--6876},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2010.08.042},
  abstract = {In this work, several lithium phosphate and thiophosphate materials are modeled to determine their optimized lattice structures, their total energies, and their electronic structures. Included in this study are materials characterized by isolated phosphate and thiophosphate groups \textendash{} Li3PS4 and Li3PO4 and materials characterized by phosphate and thiophosphate dimers \textendash{} Li4P2S6 and Li4P2O6 and Li4P2S7 and Li4P2O7. In addition, the superionic conducting material Li7P3S11 is also modeled as are recently discovered crystalline argyrodite materials Li7PS6 and Li6PS5Cl. A comparison of Li ion vacancy migration in Li4P2S7 and Li4P2O7 shows the migration energy barriers in the thiophosphate to be smaller (less than one-half) than in the phosphate.},
  file = {/Users/shyue/Zotero/storage/9RVWV8WJ/2011 - Holzwarth, Lepley, Du - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  number = {16}
}

@article{homerMachineLearningInformedRepresentations2019,
  title = {Machine-{{Learning Informed Representations}} for {{Grain Boundary Structures}}},
  author = {Homer, Eric R. and Hensley, Derek M. and Rosenbrock, Conrad W. and Nguyen, Andrew H. and Hart, Gus L. W.},
  year = {2019},
  volume = {6},
  issn = {2296-8016},
  doi = {10.3389/fmats.2019.00168},
  abstract = {The atomic structure of grain boundaries plays a defining but poorly understood role in the properties they exhibit. Due to the complex nature of these structures, machine learning is a natural tool for extracting meaningful relationships and new physical insight. We apply a new structural representation, called the scattering transform, that uses wavelet-based convolutional neural networks to characterize the complete three-dimensional atomic structure of a grain boundary. The machine learning to predict GB energy, mobility, and shear coupling using the scattering transform representation is compared and contrasted with learning using a smooth overlap of atomic positions (SOAP) based representation. While predictions using the scattering transform are not as good as those of SOAP, other factors suggest that the scattering transform may yet play an important role in GB structure learning. These factors include the ability of the scattering transform to learn well on larger datasets, in a process similar to deep learning, as well as their ability to provide physically interpretable information about what aspects of the GB structure contribute to the learning through an inverse scattering transform.},
  file = {/Users/shyue/Zotero/storage/SHU5GAZ5/Homer et al. - 2019 - Machine-Learning Informed Representations for Grai.pdf},
  journal = {Frontiers in Materials},
  keywords = {Atomic structure,characterization,grain boundaries,machine learning,Scattering transform,Smooth Overlap of Atomic Positions (SOAP)},
  language = {English}
}

@article{hommaCrystalStructurePhase2011,
  title = {Crystal Structure and Phase Transitions of the Lithium Ionic Conductor {{Li3PS4}}},
  author = {Homma, Kenji and Yonemura, Masao and Kobayashi, Takeshi and Nagao, Miki and Hirayama, Masaaki and Kanno, Ryoji},
  year = {2011},
  month = feb,
  volume = {182},
  pages = {53--58},
  issn = {01672738},
  doi = {10.1016/j.ssi.2010.10.001},
  abstract = {The crystal structures of and phase transitions in the lithium ionic conductor, Li3PS4, which is part of the thioLISICON (LIthium Super Ionic CONductor) family, were studied using high-temperature synchrotron X-ray diffraction measurements and thermal analysis. There are three transitions among the {$\alpha$}, {$\beta$} and {$\gamma$}-phases of this material as a function of temperature. The low-temperature {$\gamma$}-phase transformed to the mediumtemperature {$\beta$}-phase at 573 K, which then transformed to the high-temperature {$\alpha$}-phase at 746 K. The {$\gamma$}-phase is iso-structural with {$\beta$}-Li3PO4 (SG: Pmn21) with an orthorhombic cell with a = 7.70829(11), b = 6.53521(10), and c = 6.1365(7) \AA{} at 297 K. The {$\beta$}-phase has an orthorhombic cell with a = 12.8190(5), b = 8.2195(4), and c = 6.1236(2) \AA{} at 637 K. The apexes of the PS4 tetrahedron are ordered in the same direction in the {$\gamma$}-phase, while in the {$\beta$}-phase, they are ordered in a zig-zag arrangement. The {$\gamma$}-phase showed an ionic conductivity of 3.0 \texttimes{} 10- 7 S cm-1 with an activation energy of 21.3 kJ mol- 1 at room temperature. The {$\beta$}-phase showed an ionic conductivity of 3.0 \texttimes{} 10-2 S cm-1 at 500 K with an activation energy of 15.5 kJ mol- 1.},
  file = {/Users/shyue/Zotero/storage/QWGBVUYQ/Homma et al. - 2011 - Crystal structure and phase transitions of the lit.pdf},
  journal = {Solid State Ionics},
  language = {en},
  number = {1}
}

@article{hongaCrystalStructureIonic1978,
  title = {Crystal Structure and Ionic Conductivity of {{Li14Zn}}({{GeO4}})4 and Other New {{Li}}+ Superionic Conductors},
  author = {Honga, H.Y-P.},
  year = {1978},
  volume = {13},
  pages = {117--124},
  abstract = {This paper reports the synthesis and characterization of a number of new Li+ superionic conductors with the type formula Li16-2xDx(TO4)4, where D is a divalent cation (Mg2+ or Zn2+), T is a tetravalent cation (Si4+ or Ge4+), and 0 \textbackslash textless x \textbackslash textless 4. One of these materials, Li14Zn(GeO4)4, has a resistivity of 8 \$\o mega\$-cm at 300\textdegree C, lower than that of any Li+-ion conductor so far reported. The structure of this compound, which we have named LISICON (for uper nic ductor), has been determined by single-crystal x-ray analysis. The space group is Pnma, with cell parameters , , , and z=1. The structure has a rigid three-dimensional network of Li11Zn(GeO4)4. The three remaining Li+ ions have occupancies of 55 and 16\%, respectively, at the 4c and 4a interstitial positions. Each 4c position is connected to two 4a positions and vice versa. The bottlenecks betweenthese positions have an average diameter that is larger than twice the sum of the Li+ and O2- ionic radii, thus satisfying thegeometrical condition for fast Li+ -ion transport. Moreover, all four sp3 orbitals of the O2- ion are shared by strong tetrahedral covalent bonds with the network cations. Therefore, the anion charge is polarized away from the interstitial Li+ ions, weakening the Li1bO bond and increasing the Li+-ion mobility.},
  file = {/Users/shyue/Zotero/storage/HALFNWYC/1978 - Honga - Materials Research Bulletin.pdf},
  journal = {Materials Research Bulletin},
  number = {2}
}

@article{hongCrystalStructureIonic1978,
  title = {Crystal Structure and Ionic Conductivity of {{Li14Zn}}({{GeO4}})4 and Other New {{Li}}+ Superionic Conductors},
  author = {Hong, H Y-P},
  year = {1978},
  volume = {13},
  pages = {117--124},
  abstract = {This paper reports the synthesis and characterization of a number of new Li+ superlonic conductors with the type formula LilS\_2\textasciitilde Dx(TO4)4, where D is a divalent cation (Mg 2+ or Zn2+), T is a tetravalent cation (Si\textasciitilde + or Ge4+), and 0{$<$} x {$<$} 4. One of these materials, Li14Zn(GeO4)4, has a resistivity of 8 \textasciitilde{} - c m at 300 \textdegree{} C, lower than that of a\textasciitilde y Li+-ion conductor so far reported. The structure of this compound, which we have named LISICON (for Li superionic conductor), has been determined by singlecrystal x-ray analysis. The space group is Pnma, with cell parameters a=I0.828 \textasciitilde, b-\textasciitilde.251\textasciitilde, c=5.140 \textasciitilde, and z=l. The structure has a rigid three-dimensional network of LillZn(GeO4) 4. The three remaining Li+ ions have occupancies of 55 and 16\%, respectively, at the 4c and 4a interstitial positions. Each 4c position is connected to two 4a positions and vice versa. The bottlenecks betweenthese positions have an average diameter that is larger than twice the sum of the Li+ and O z- ionic radii, thus satisfying thegeometrical condition for fast I\textasciitilde + -ion transport. Moreover, all four sp3 orbitals of the O z- ion are shared by strong tetrahedral covalent bonds with the network cations. Therefore, the anion charge is polarized away from the interstitialLi+ ions, weakening the Li-O bond and increasing the Li+-ion mobility.},
  file = {/Users/shyue/Zotero/storage/PY85DEL8/Hong and Laboratory - CRYSTAL STRUCTURE AND IONIC CONDUCTMTY OF Lil4Zn(G.pdf},
  journal = {Materials Research Bulletin},
  language = {en},
  number = {2}
}

@article{hongStructuralEvolutionLayered2010,
  title = {Structural Evolution of Layered {{Li1}}.{{2Ni0}}.{{2Mn0}}.{{6O2}} upon Electrochemical Cycling in a {{Li}} Rechargeable Battery},
  author = {Hong, Jihyun and Seo, Dong-Hwa and Kim, Sung-Wook and Gwon, Hyeokjo and Oh, Song-Taek and Kang, Kisuk},
  year = {2010},
  volume = {20},
  pages = {10179},
  issn = {0959-9428},
  doi = {10.1039/c0jm01971b},
  abstract = {Recently Li1.2Ni0.2Mn0.6O2, one of the most promising cathode candidates for next generation Li rechargeable batteries, has been consistently investigated especially because of its high lithium storage capacity, which exceeds beyond the theoretical capacity based on conventional chemical concepts. Yet the mechanism and the origin of the overcapacity have not been clearly understood. Previous reports on simultaneous oxygen evolution during the first delithiation may only explain the high capacity of the first charge process, and not of the subsequent cycles. In this work, we report a clarified interpretation of the structural evolution of Li1.2Ni0.2Mn0.6O2 upon the electrochemical cycling, which is the key element in understanding its anomalously high capacity, through careful study of electrochemical profiles, ex situ X-ray diffraction, HR-TEM, Raman spectroscopy, and first principles calculation. Moreover, we successfully resolved the intermediate states of structural evolution upon electrochemical cycles by intentionally synthesizing sample with large particle size. All observations made through various tools lead to the result that spinel-like cation arrangement and lithium environment are gradually created and locally embedded in layered framework during repeated electrochemical cycling. Moreover, through analyzing the intermediate states of the structural transformation, this gradual structural evolution could explain the mechanism of the continuous development of the electrochemical activity below 3.5 V and over 4.25 V.},
  file = {/Users/shyue/Zotero/storage/4UUTXXDM/2010 - Hong et al. - Journal of Materials Chemistry.pdf},
  journal = {Journal of Materials Chemistry},
  number = {45}
}

@article{hoodExchangeCorrelationSilicon1998,
  title = {Exchange and Correlation in Silicon},
  author = {Hood, Randolph and Chou, M. and Williamson, a. and Rajagopal, G. and Needs, R.},
  year = {1998},
  volume = {57},
  pages = {8972--8982},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.57.8972},
  abstract = {A combination of the coupling constant integration technique and the quantum Monte Carlo method is used to investigate the most relevant quantities in Kohn-Sham density-functional theory. Variational quantum Monte Carlo is used to construct realistic many-body wave functions for diamond-structure silicon at different values of the Coulomb coupling constant. The exchange-correlation energy density along with the coupling constant dependence and the coupling-constant-integrated form of the pair-correlation function, the exchange-correlation hole, and the exchange-correlation energy are presented. Comparisons of these functions are made with results obtained from the local-density approximation, the average density approximation, the weighted density approximation, and the generalized gradient approximation. We discuss reasons for the success of the local-density approximation. The insights provided by this approach will make it possible to carry out stringent tests of the effectiveness of exchange-correlation functionals and in the long term aid in the search for better functionals.},
  file = {/Users/shyue/Zotero/storage/7VJW27K5/1998 - Hood et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {15},
  pmid = {73219900044}
}

@article{hoodStructuralElectrolyteProperties2015,
  title = {Structural and Electrolyte Properties of {{Li4P2S6}}},
  author = {Hood, Zachary D. and Kates, Cameron and Kirkham, Melanie and Adhikari, Shiba and Liang, Chengdu and Holzwarth, N.A.W.},
  year = {2015},
  issn = {01672738},
  doi = {10.1016/j.ssi.2015.10.015},
  file = {/Users/shyue/Zotero/storage/APMXZD37/2015 - Hood et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {All-solid-state battery,Crystal structure,Li ion conductivity,Lithium thiophosphate,Solid electrolyte}
}

@article{hopcroftWhatYoungModulus2010,
  title = {What Is the {{Young}}'s Modulus of Silicon?},
  author = {a Hopcroft, Matthew and Nix, William D and Kenny, Thomas W},
  year = {2010},
  volume = {19},
  pages = {229--238},
  issn = {10577157},
  doi = {10.1109/JMEMS.2009.2039697},
  abstract = {The Young's modulus (E) of a material is a key parameter for mechanical engineering design. Silicon, the most common single material used in microelectromechanical systems (MEMS), is an anisotropic crystalline material whose material properties depend on orientation relative to the crystal lattice. This fact means that the correct value of E for analyzing two different designs in silicon may differ by up to 45\%. However, perhaps, because of the perceived complexity of the subject, many researchers oversimplify silicon elastic behavior and use inaccurate values for design and analysis. This paper presents the best known elasticity data for silicon, both in depth and in a summary form, so that it may be readily accessible to MEMS designers.},
  file = {/Users/shyue/Zotero/storage/7SXD4VEF/2010 - Hopcroft, Nix, Kenny - Journal of Microelectromechanical Systems.pdf},
  journal = {Journal of Microelectromechanical Systems},
  keywords = {Elastic modulus,Elasticity,Microelectromechanical systems (MEMS) design,Poisson's ratio,Shear modulus,Silicon,Young's modulus},
  number = {2}
}

@article{hoppeZurKenntnisOxomanganate1975,
  title = {Zur {{Kenntnis}} Der {{Oxomanganate}}({{III}}):, \dbend ber {{LiMnO2}} Und ?-{{NaMnO2}} [1]},
  author = {Hoppe, R. and Brachtel, G. and Jansen, M.},
  year = {1975},
  month = sep,
  volume = {417},
  pages = {1--10},
  issn = {0044-2313},
  doi = {10.1002/zaac.19754170102},
  journal = {Zeitschrift f\dbend r anorganische und allgemeine Chemie},
  number = {1}
}

@article{hoPromiseChallengesQuantum2018,
  title = {The {{Promise}} and {{Challenges}} of {{Quantum Computing}} for {{Energy Storage}}},
  author = {Ho, Alan and McClean, Jarrod and Ong, Shyue Ping},
  year = {2018},
  month = may,
  volume = {2},
  pages = {810--813},
  issn = {25424351},
  doi = {10.1016/j.joule.2018.04.021},
  abstract = {With recent advances by industry, the emergence of quantum computing at a capability that surpasses the limits of classical computing is fast approaching. An example of these advancements is the superconducting qubit technology developed at Google (as seen in Figure 1). A key area where quantum computing has been predicted to offer dramatic advances is in applications to materials science and quantum chemistry. Here there is a close link between the natural system and engineering quantum devices, allowing for dramatic advances in what can be simulated and how these systems can be understood. This subfield has evolved rapidly over the past few years with experimental demonstrations and theoretical advances alike. A broad perspective on this relationship is laid out in a recent review article. Our natural instinct is to harness the newly found and unprecedented problem-solving capabilities of quantum computing and direct them toward the defining challenges of our time. In this Future Energy, we frame and explore the opportunity of applying quantum computing to energy storage. Here we focus on computational materials design of batteries as a specific example.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/3P4QXN4J/2018 - Ho, McClean, Ong - Joule.pdf},
  journal = {Joule},
  keywords = {corresponding},
  number = {5}
}

@article{horiStructurePropertyRelationships2015,
  title = {Structure\textendash Property Relationships in Lithium Superionic Conductors Having a {{Li}} 10 {{GeP}} 2 {{S}} 12 -Type Structure},
  author = {Hori, Satoshi and Taminato, Sou and Suzuki, Kota and Hirayama, Masaaki and Kato, Yuki and Kanno, Ryoji},
  year = {2015},
  month = dec,
  volume = {71},
  pages = {727--736},
  issn = {2052-5206},
  doi = {10.1107/S2052520615022283},
  abstract = {The crystal structures of the superionic conductors Li 9.81 Sn 0.81 P 2.19 S 12 and Li 10.35 Si 1.35 P 1.65 S 12 , both having a Li 10 GeP 2 S 12 (LGPS)-type structure, were determined by neutron diffraction analysis over the temperature range 12\textendash 800 K. The maximum entropy method was also employed to clarify the lithium distribution in these materials. The Sn system showed one-dimensional diffusion in the c direction over a wide temperature range, even though the Ge-based system typically exhibits three-dimensional conduction at higher temperatures. The ionic conduction mechanisms of analogous Si, Ge and Sn phases with LGPS-type structures are discussed on the basis of the observed structural parameter changes.},
  file = {/Users/shyue/Zotero/storage/69J4V3J7/2015 - Hori et al. - Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials.pdf},
  journal = {Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials},
  keywords = {1438232,1438233,1438234,1438235,1438236,1438237,ccdc references,lithium battery,mem analysis,solid state battery,superionic conductor},
  number = {6}
}

@article{horiSynthesisStructureIonic2014,
  title = {Synthesis, Structure, and Ionic Conductivity of Solid Solution, {{Li}} 10+{$\delta$} {{M}} 1+{$\delta$} {{P}} 2-{$\delta$} {{S}} 12 ({{M}} = {{Si}}, {{Sn}})},
  author = {Hori, Satoshi and Suzuki, Kota and Hirayama, Masaaki and Kato, Yuki and Saito, Toshiya and Yonemura, Masao and Kanno, Ryoji},
  year = {2014},
  month = aug,
  volume = {176},
  pages = {83--94},
  issn = {1359-6640},
  doi = {10.1039/C4FD00143E},
  abstract = {Solid solutions of the silicon and tin analogous phases of the superionic conductor Li10MP2S12 (M = Si, Sn) were synthesized by a conventional solid-state reaction in an evacuated silica tube at 823 K. The ranges of the solid solutions were determined to be 0.20 \textbackslash textless {$\delta$} \textbackslash textless 0.43 and -0.25 \textbackslash textless {$\delta$} \textbackslash textless -0.01 in Li10+{$\delta$}M1+{$\delta$}P2-{$\delta$}S12 (0.525 {$\leq$} k {$\leq$} 0.60 and 0.67 {$\leq$} k {$\leq$} 0.75 in Li4-kM1-kPkS4) for the Si and Sn systems, respectively. The ionic conductivity of these systems varied as a function of the changing M ions: the Si and Sn systems showed lower conductivity than the Ge system, Li10+{$\delta$}Ge1+{$\delta$}P2-{$\delta$}S12. The conductivity change for different elements might be due to the lattice size and lithium content affecting the ionic conduction. The relationship between ionic conduction, structure, and lithium concentration is discussed based on the structural and electrochemical information for the silicon, germanium, and tin systems.},
  file = {/Users/shyue/Zotero/storage/MR8RM97P/2014 - Hori et al. - Faraday Discuss.pdf},
  journal = {Faraday Discuss.}
}

@article{hormannStabilityCompositionProperties2013,
  title = {Stability, Composition and Properties of {{Li2FeSiO4}} Surfaces Studied by {{DFT}}},
  author = {H{\"o}rmann, N.G. and {Gro{\textbackslash}s s}, A.},
  year = {2013},
  month = aug,
  issn = {1432-8488},
  doi = {10.1007/s10008-013-2189-x},
  abstract = {Surface structures and energies of the Pmn21 polymorph of the electrode material Li2FeSiO4 are studied by first-principles calculations using density functional theory. In total, 29 surface terminations of stoichiometric polar and nonpolar slabs were studied. These surfaces were preselected by energy estimation via a model that accounts for bond cutting and additionally for polarity compensation in the case of polar surfaces. The model provides a way to quantify the most important contributions to the surface energy. Furthermore, we analyze the relaxation of surface atoms statistically. This clearly shows that SiO4 tetrahedra are rather rigid whereas the local environment of Fe and Li can change strongly under relaxation near the surface. We furthermore compare results obtained by generalized gradient approximation (GGA) and GGA+U exchange correlation functionals. Thus, we estimate the thermodynamic equilibrium shape of Li2FeSiO4 by the Wulff construction scheme for stoichiometric surfaces obtaining crystallites that are terminated by \{110\}, \{010\}, and \{001\} surfaces.},
  journal = {Journal of Solid State Electrochemistry},
  keywords = {density functional theory calculations,electrodes,li-ion batteries,silicate,surface energies}
}

@article{hornikApproximationCapabilitiesMultilayer1991,
  title = {Approximation Capabilities of Multilayer Feedforward Networks},
  author = {Hornik, Kurt},
  year = {1991},
  month = jan,
  volume = {4},
  pages = {251--257},
  issn = {08936080},
  doi = {10.1016/0893-6080(91)90009-T},
  abstract = {We show that standard multilayer feedforward networks with as few as a single hidden layer and arbitrary bounded and nonconstant activation function are universal approximators with respect to Lp(??) performance criteria, for arbitrary finite input environment measures ??, provided only that sufficiently many hidden units are available. If the activation function is continuous, bounded and nonconstant, then continuous mappings can be learned uniformly over compact input sets. We also give very general conditions ensuring that networks with sufficiently smooth activation functions are capable of arbitrarily accurate approximation to a function and its derivatives. ?? 1991.},
  journal = {Neural Networks},
  number = {2},
  pmid = {25246403}
}

@article{hoStabilityMissingrowReconstruction1987,
  title = {Stability of the Missing-Row Reconstruction on Fcc (110) Transition-Metal Surfaces},
  author = {Ho, K. M. and Bohnen, K. P.},
  year = {1987},
  volume = {59},
  pages = {1833--1836},
  issn = {00319007},
  doi = {10.1103/PhysRevLett.59.1833},
  abstract = {Analysis of the results from first-principles calculations produces physical insights to the stability of the missing-row reconstruction on the Au(110) surface. The absence of the missing-row reconstruction on the (110) faces of other fcc metals and the possibility to induce the reconstruction by charge transfer are also explained.},
  file = {/Users/shyue/Zotero/storage/LM4B9AMS/1987 - Ho, Bohnen - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {16}
}

@article{howardTheoreticalEvaluationHighenergy2007,
  title = {Theoretical Evaluation of High-Energy Lithium Metal Phosphate Cathode Materials in {{Li}}-Ion Batteries},
  author = {Howard, Wilmont F. and Spotnitz, Robert M.},
  year = {2007},
  month = mar,
  volume = {165},
  pages = {887--891},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2006.12.046},
  file = {/Users/shyue/Zotero/storage/NQJCUZUD/2007 - Howard, Spotnitz - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {li-ion battery,olivine cathode material},
  number = {2}
}

@article{howlettCharacterizationLithiumSurface2006,
  title = {Characterization of the Lithium Surface in {{N}}-Methyl-{{N}}-Alkylpyrrolidinium Bis(Trifluoromethanesulfonyl) Amide Room-Temperature Ionic Liquid Electrolytes},
  author = {Howlett, P C and Brack, N and Hollenkamp, A F and Forsyth, M and MacFarlane, D R},
  year = {2006},
  volume = {153},
  pages = {A595----A606},
  file = {/Users/shyue/Zotero/storage/AUPZKRYI/2006 - Howlett et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society}
}

@article{howlettElectrochemistryNegativePotentials2006,
  title = {Electrochemistry at Negative Potentials in Bis(Trifluoromethanesulfonyl)Amide Ionic Liquids},
  author = {Howlett, Patrick C and Izgorodina, Ekaterina I and Forsyth, Maria and Macfarlane, Douglas R},
  year = {2006},
  volume = {220},
  pages = {1483--1498},
  doi = {10.1524/zpch.2006.220.10.1483},
  file = {/Users/shyue/Zotero/storage/LQBZGD96/2006 - Howlett et al. - Zeitschrift fur Physikalische Chemie.pdf},
  journal = {Zeitschrift fur Physikalische Chemie}
}

@article{hu2DElectridesPromising2015,
  title = {{{2D Electrides}} as {{Promising Anode Materials}} for {{Na}}-{{Ion Batteries}} from {{First}}-{{Principles Study}}},
  author = {Hu, Junping and Xu, Bo and Yang, Shengyuan A. and Guan, Shan and Ouyang, Chuying and Yao, Yugui},
  year = {2015},
  volume = {7},
  pages = {24016--24022},
  issn = {19448252},
  doi = {10.1021/acsami.5b06847},
  abstract = {Searching for suitable anodes with good performance is a key challenge for rechargeable Na-ion batteries (NIBs). Using the first-principles method, we predict that 2D nitrogen electride materials can be served as anode materials for NIBs. Particularly, we show that Ca2N meets almost all the requirements of a good NIB anode. Each formula unit of a monolayer Ca2N sheet can absorb up to four Na atoms, corresponding to a theoretical specific capacity of 1138 mAh.g(-1). The metallic character for both pristine Ca2N and its Na intercalated state Na2Ca2N ensures good electronic conduction. Na diffusion along the 2D monolayer plane can be very fast even at room temperature, with a Na migration energy barrier as small as 0.084 eV. These properties are key to the excellent rate performance of an anode material. The average open-circuit voltage is calculated to be 0.18 V vs Na/Na+ for the chemical stoichiometry of Na2Ca2N and 0.09 V for Na4Ca2N. The relatively low average open-circuit voltage is beneficial to the overall voltage of the cell. In addition, the 2D monolayers have very small lattice change upon Na intercalation, which ensures a good cycling stability. All these results,demonstrate that the Ca2N monolayer could be an excellent anode material for NIBs.},
  file = {/Users/shyue/Zotero/storage/THMLH9Z9/2015 - Hu et al. - ACS Applied Materials and Interfaces.pdf},
  journal = {ACS Applied Materials and Interfaces},
  keywords = {2D electride,anode material,diffusion barrier,Na-ion batteries,open-circuit voltage},
  number = {43},
  pmid = {26461467}
}

@article{huangApproachingTheoreticalCapacity2001,
  title = {Approaching Theoretical Capacity of {{LiFePO4}} at Room Temperature at High Rates},
  author = {Huang, H and Yin, S-C and Nazar, LF},
  year = {2001},
  volume = {4},
  pages = {A170--172},
  file = {/Users/shyue/Zotero/storage/JL8D32M6/2001 - Huang, Yin, Nazar - Electrochemical and Solid-State Letters(2).pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {10}
}

@article{huangCalculationImpurityDiffusivities2010,
  title = {Calculation of Impurity Diffusivities in {$\alpha$}-{{Fe}} Using First-Principles Methods},
  author = {Huang, Shenyan and Worthington, Daniel L. and Asta, Mark and Ozolins, Vidvuds and Ghosh, Gautam and Liaw, Peter K.},
  year = {2010},
  month = apr,
  volume = {58},
  pages = {1982--1993},
  doi = {10.1016/j.actamat.2009.11.041},
  journal = {Acta Materialia},
  number = {6}
}

@article{huangCouplingElectronicStructural2004,
  title = {Coupling between Electronic and Structural Degrees of Freedom in the Triangular Lattice Conductor {{NaxCoO2}}},
  author = {Huang, Q. and Foo, M. and Pascal, R. and Lynn, J. and Toby, B. and He, Tao and Zandbergen, H. and Cava, R.},
  year = {2004},
  month = nov,
  volume = {70},
  pages = {184110},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.70.184110},
  file = {/Users/shyue/Zotero/storage/BGFABBJD/2004 - Huang et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {18}
}

@article{huangFindingProvingExact2016,
  title = {Finding and Proving the Exact Ground State of a Generalized {{Ising}} Model by Convex Optimization and {{MAX}}-{{SAT}}},
  author = {Huang, Wenxuan and Kitchaev, Daniil A. and Dacek, Stephen T. and Rong, Ziqin and Urban, Alexander and Cao, Shan and Luo, Chuan and Ceder, Gerbrand},
  year = {2016},
  month = oct,
  volume = {94},
  pages = {134424},
  issn = {2469-9950},
  doi = {10.1103/PhysRevB.94.134424},
  abstract = {Lattice models, also known as generalized Ising models or cluster expansions, are widely used in many areas of science and are routinely applied to alloy thermodynamics, solid-solid phase transitions, magnetic and thermal properties of solids, and fluid mechanics, among others. However, the problem of finding the true global ground state of a lattice model, which is essential for all of the aforementioned applications, has remained unresolved, with only a limited number of results for highly simplified systems known. In this article, we present the first general algorithm to find the exact ground states of complex lattice models and to prove their global optimality, resolving this fundamental problem in condensed matter and materials theory. We transform the infinite-discrete-optimization problem into a pair of combinatorial optimization (MAX-SAT) and non-smooth convex optimization (MAX-MIN) problems, which provide upper and lower bounds on the ground state energy respectively. By systematically converging these bounds to each other, we find and prove the exact ground state of realistic Hamiltonians whose solutions are completely intractable via traditional methods. Considering that currently such Hamiltonians are solved using simulated annealing and genetic algorithms that are often unable to find the true global energy minimum, and never able to prove the optimality of their result, our work opens the door to resolving long-standing uncertainties in lattice models of physical phenomena.},
  file = {/Users/shyue/Zotero/storage/T4H45VCL/2016 - Huang et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {13}
}

@article{huangIdentificationSelectiveSites2018,
  title = {Identification of the {{Selective Sites}} for {{Electrochemical Reduction}} of {{CO}} to {{C2}}+ {{Products}} on {{Copper Nanoparticles}} by {{Combining Reactive Force Fields}}, {{Density Functional Theory}}, and {{Machine Learning}}},
  author = {Huang, Yufeng and Chen, Yalu and Cheng, Tao and Wang, Lin-Wang and Goddard, William A.},
  year = {2018},
  month = dec,
  volume = {3},
  pages = {2983--2988},
  doi = {10.1021/acsenergylett.8b01933},
  abstract = {Recent experiments have shown that CO reduction on oxide derived Cu nanoparticles (NP) are highly selective toward C2+ products. However, understanding of the active sites on such NPs is limited, because the NPs have {$\sim$}200 000 atoms with more than 10 000 surface sites, far too many for direct quantum mechanical calculations and experimental identifications. We show here how to overcome the computational limitation by combining multiple levels of theoretical computations with machine learning. This approach allows us to map the machine learned CO adsorption energies on the surface of the copper nanoparticle to construct the active site visualization (ASV). Furthermore, we identify the structural criteria for optimizing selective reduction by predicting the reaction energies of the potential determining step, {$\Delta$}EOCCOH, for the C2+ product. Based on this structural criterion, we design a new periodic copper structure for CO reduction with a theoretical faradaic efficiency of 97\%.},
  file = {/Users/shyue/Zotero/storage/ILP5QGXJ/Huang et al. - 2018 - Identification of the Selective Sites for Electroc.pdf;/Users/shyue/Zotero/storage/DKWA7TWD/acsenergylett.html},
  journal = {ACS Energy Letters},
  number = {12}
}

@article{huangInitioAidedSensitizerDesign2018,
  title = {Ab {{Initio}}-{{Aided Sensitizer Design}} for {{Mn4}}+-{{Activated Mg2TiO4}} as an {{Ultrabright Fluoride}}-{{Free Red}}-{{Emitting Phosphor}}},
  author = {Huang, Chieh-Szu and Huang, Cheng-Liang and Liu, Yu-chen and Lin, Shih-kang and Chan, Ting-Shan and Tu, Hao-Wei},
  year = {2018},
  pages = {acs.chemmater.8b00149},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.8b00149},
  file = {/Users/shyue/Zotero/storage/BRZ9FE6R/2018 - Huang et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{huangLowTemperaturePhase2004,
  title = {Low Temperature Phase Transitions and Crystal Structure of {{Na0}}.{{5CoO2}}},
  author = {Huang, Q and Foo, M L and Lynn, J W and Zandbergen, H W and Lawes, G and Wang, Yayu and Toby, B H and Ramirez, a P and Ong, N P and Cava, R J},
  year = {2004},
  month = aug,
  volume = {16},
  pages = {5803--5814},
  issn = {0953-8984},
  doi = {10.1088/0953-8984/16/32/016},
  file = {/Users/shyue/Zotero/storage/NMZ74YT6/2004 - Huang et al. - Journal of Physics Condensed Matter(2).pdf},
  journal = {Journal of Physics: Condensed Matter},
  number = {32}
}

@article{huangQuantumMachineLearning2018,
  title = {Quantum {{Machine Learning}} in {{Chemistry}} and {{Materials}}},
  author = {Huang, Bing and Symonds, Nadine O. and {von Lilienfeld}, O. Anatole},
  year = {2018},
  pages = {1--27},
  doi = {10.1007/978-3-319-42913-7_67-1},
  abstract = {Within the past few years, we have witnessed the rising of quantum machine learning (QML) models which infer electronic properties of molecules and materials, rather than solving approximations to the electronic Schrodinger equation. The increasing availability of large quantum mechanics reference data sets have enabled these developments. We review the basic theories and key ingredients of popular QML models such as choice of regressor, data of varying trustworthiness, the role of the representation, and the effect of training set selection. Throughout we emphasize the indispensable role of learning curves when it comes to the comparative assessment of different QML models.},
  file = {/Users/shyue/Zotero/storage/VYPR9WVV/2018 - Huang, Symonds, Lilienfeld - Handbook of Materials Modeling.pdf},
  journal = {Handbook of Materials Modeling}
}

@article{huangSolidstateLightingRed2014,
  title = {Solid-State Lighting: {{Red}} Phosphor Converts White {{LEDs}}},
  author = {Huang, Xiaoyong},
  year = {2014},
  month = oct,
  volume = {8},
  pages = {748--749},
  issn = {1749-4885},
  doi = {10.1038/nphoton.2014.221},
  file = {/Users/shyue/Zotero/storage/IWQ8JWM9/2014 - Huang - Nature Photonics.pdf},
  journal = {Nature Photonics},
  number = {10}
}

@article{huangSynthesisLiCoMnO4Sol2012,
  title = {Synthesis of {{LiCoMnO4}} via a Sol\textendash Gel Method and Its Application in High Power {{LiCoMnO4}}/{{Li4Ti5O12}} Lithium-Ion Batteries},
  author = {Huang, Xingkang and Lin, Min and Tong, Qingsong and Li, Xiuhua and Ruan, Ying and Yang, Yong},
  year = {2012},
  month = mar,
  volume = {202},
  pages = {352--356},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2011.11.028},
  abstract = {A LiCoMnO4 (5 V spinel) material has been synthesized by annealing a sol\textendash gel precursor utilizing lithium acetate, cobalt acetate, manganese acetate, and citric acid. The as-prepared sample has been determined to be LiCo1.09Mn0.91O4 via inductive coupled plasma-atomic emission spectroscopy. The deviation of the molar ratio of Co/Mn from 1:1 is designed to minimize the amount of LiMn2O4 impurity in our sample. The produced spinel material possesses an initial discharge capacity of 87.1 mAh g-1 with two voltage plateaus at 5.1 and 4.9 V. The LiCo1.09Mn0.91O4 cathode has been assembled with a Li4Ti5O12 anode to form a full-cell which delivered a discharge capacity of 131.2 mAh g-1, centered at 3.2 V. It is of great interest that despite the low coulombic efficiency of the full-cell, it shows good cyclic performance. In addition, The LiCo1.09Mn0.91O4/Li4Ti5O12 cell shows an excellent rate capability, delivering a capacity of 84.2 mAh g-1, corresponding to a high power density of 4.70 kW kg-1 at the current density of 1700 mA g-1.},
  file = {/Users/shyue/Zotero/storage/Y5CLI9YV/2012 - Huang et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {lithium manganese oxide}
}

@article{huangThermalStabilityReactivity2016,
  title = {Thermal {{Stability}} and {{Reactivity}} of {{Cathode Materials}} for {{Li}}-{{Ion Batteries}}},
  author = {Huang, Yiqing and Lin, Yuh-Chieh and Jenkins, David M. and Chernova, Natasha A. and Chung, Youngmin and Radhakrishnan, Balachandran and Chu, Iek-Heng and Fang, Jin and Wang, Qi and Omenya, Fredrick and Ong, Shyue Ping and Whittingham, M. Stanley},
  year = {2016},
  month = mar,
  volume = {8},
  pages = {7013--7021},
  issn = {1944-8244},
  doi = {10.1021/acsami.5b12081},
  abstract = {The thermal stability of electrochemically delithiated Li0.1Ni0.8Co0.15Al0.05O2 (NCA), FePO4 (FP), Mn0.8Fe0.2PO4 (MFP), hydrothermally synthesized VOPO4, LiVOPO4 and electrochemically lithiated Li2VOPO4 is investigated by differential scanning calorimetry (DSC) and thermogravimetric analysis, coupled with mass spectrometry (TGA-MS). The thermal stability of the delithiated materials is found to be in the order: NCA\textbackslash textless VOPO4\textbackslash textless MFP\textbackslash textless FP. Unlike the layered oxides and MFP, VOPO4 does not evolve O2 on heating. Thus VOPO4 is less likely to cause a thermal runaway in batteries at elevated temperature, and so is inherently safer. The lithiated materials LiVOPO4, Li2VOPO4 and LiNi0.8Co0.15Al0.05O2 are found to be stable in the presence of electrolyte, but sealed capsule high-pressure experiments show a phase transformation of VOPO4 \textrightarrow{} HVOPO4 \textrightarrow{} H2VOPO4 when VOPO4 reacts with electrolyte (1 M LiPF6 in EC: DMC=1:1) between 200 and 300 \textdegree C. Using first principles calculations, we confirm that the charged VOPO4 cathode is indeed predicted to be marginally less stable than FP, but significantly more stable than NCA in the absence of electrolyte. An analysis of the reaction equilibria between VOPO4 and EC using a multi-component phase diagram approach yields products and reaction enthalpies that are highly consistent with the experiment results.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/YILJ8V3W/Huang et al. - 2016 - Thermal Stability and Reactivity of Cathode Materi.pdf},
  journal = {ACS Applied Materials \& Interfaces},
  keywords = {corresponding},
  number = {11}
}

@article{huangTransitionMetalDopedMLiTextlesssub2016,
  title = {Transition-{{Metal}}-{{Doped M}}-{{Li}} \textbackslash textlesssub\textbackslash textgreater8\textbackslash textless/Sub\textbackslash textgreater {{ZrO}} \textbackslash textlesssub\textbackslash textgreater6\textbackslash textless/Sub\textbackslash textgreater ({{M}} = {{Mn}}, {{Fe}}, {{Co}}, {{Ni}}, {{Cu}}, {{Ce}}) as {{High}}-{{Specific}}-{{Capacity Li}}-{{Ion Battery Cathode Materials}}: {{Synthesis}}, {{Electrochemistry}}, and {{Quantum Mechanical Characterization}}},
  author = {Huang, Shuping and Wilson, Benjamin E. and Smyrl, William H. and Truhlar, Donald G. and Stein, Andreas},
  year = {2016},
  volume = {6},
  pages = {acs.chemmater.5b03554},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b03554},
  file = {/Users/shyue/Zotero/storage/ZHDCIKGE/2016 - Huang et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{huanUniversalStrategyCreation2017,
  title = {A Universal Strategy for the Creation of Machine Learning-Based Atomistic Force Fields},
  author = {Huan, Tran Doan and Batra, Rohit and Chapman, James and Krishnan, Sridevi and Chen, Lihua and Ramprasad, Rampi},
  year = {2017},
  volume = {3},
  pages = {37},
  issn = {2057-3960},
  doi = {10.1038/s41524-017-0042-y},
  abstract = {Emerging machine learning (ML)-based approaches provide powerful and novel tools to study a variety of physical and chemical problems. In this contribution, we outline a universal strategy to create ML-based atomistic force fields, which can be used to perform high-fidelity molecular dynamics simulations. This scheme involves (1) preparing a big reference dataset of atomic environments and forces with sufficiently low noise, e.g., using density functional theory or higher-level methods, (2) utilizing a generalizable class of structural fingerprints for representing atomic environments, (3) optimally selecting diverse and non-redundant training datasets from the reference data, and (4) proposing various learning approaches to predict atomic forces directly (and rapidly) from atomic configurations. From the atomistic forces, accurate potential energies can then be obtained by appropriate integration along a reaction coordinate or along a molecular dynamics trajectory. Based on this strategy, we have created model ML force fields for six elemental bulk solids, including Al, Cu, Ti, W, Si, and C, and show that all of them can reach chemical accuracy. The proposed procedure is general and universal, in that it can potentially be used to generate ML force fields for any material using the same unified workflow with little human intervention. Moreover, the force fields can be systematically improved by adding new training data progressively to represent atomic environments not encountered previously.},
  file = {/Users/shyue/Zotero/storage/7TKBZNRQ/2017 - Huan et al. - npj Computational Materials.pdf},
  journal = {npj Computational Materials},
  number = {1}
}

@article{hudryUltrathinEuropiumOxide2015,
  title = {Ultrathin {{Europium Oxide Nanoplatelets}}: `` {{Hidden}} '' {{Parameters}} and {{Controlled Synthesis}}, {{Unusual Crystal Structure}}, and {{Photoluminescence Properties}}},
  author = {Hudry, D and Abeykoon, A M M and Hoy, J and Sfeir, M Y and Stach, E A and Dickerson, J H},
  year = {2015},
  doi = {10.1021/cm504255y},
  file = {/Users/shyue/Zotero/storage/LK65JKHY/2015 - Hudry et al. - Unknown.pdf}
}

@article{huesoHighTemperatureSodium2013,
  title = {High Temperature Sodium Batteries: Status, Challenges and Future Trends},
  author = {Hueso, Karina B. and Armand, Michel and Rojo, Te{\'o}filo},
  year = {2013},
  volume = {6},
  pages = {734},
  issn = {1754-5692},
  doi = {10.1039/c3ee24086j},
  abstract = {The progress in the research and development of high temperature sodium batteries suggests that allsolid- state batteries with inorganic or polymer solid electrolytes are promising power sources for a wide range of applications due to their high thermal stability, reliability, long-cycle life and versatile geometries. The electrolytes play a fundamental role in terms of current (power) density, the time stability, and the safety of batteries and, as a result, their continuous improvement and innovation are indeed critical to success. In fact, inorganic solid electrolytes pave the way for improving the costeffective development of rechargeable sodium batteries. This review describes a state-of-the-art overview of most of the Na+ conductors for use as electrolytes in sodium/sulphur and ZEBRA batteries. The emphasis of this article is on inorganic solid electrolytes, especially, ceramic and glass-ceramic electrolytes as promising alternatives applicable to all solid-state batteries. As part of a continuous effort to find new materials that operate at room temperature and moderate temperatures, NASICON electrolytes will also be considered. Polymer electrolytes based on poly(ethylene oxide) (PEO) are also very suitable for all solid-state batteries. Hence, the review focuses on ion transport based on the observed conductivity, electrolyte preparation, safety and environmental impact.},
  journal = {Energy \& Environmental Science},
  number = {3}
}

@article{huGeneticAlgorithmguidedDeep2020,
  title = {Genetic Algorithm-Guided Deep Learning of Grain Boundary Diagrams: {{Addressing}} the Challenge of Five Degrees of Freedom},
  shorttitle = {Genetic Algorithm-Guided Deep Learning of Grain Boundary Diagrams},
  author = {Hu, Chongze and Zuo, Yunxing and Chen, Chi and Ong, Shyue Ping and Luo, Jian},
  year = {2020},
  month = apr,
  volume = {38},
  pages = {49--57},
  issn = {13697021},
  doi = {10.1016/j.mattod.2020.03.004},
  abstract = {Grain boundaries (GBs) often control the processing and properties of polycrystalline materials. Here, potentially transformative research is represented by constructing GB property diagrams as functions of temperature and bulk composition, also called ``complexion diagrams,'' as a general materials science tool on par with phase diagrams. However, a GB has five macroscopic (crystallographic) degrees of freedom (DOFs). It is essentially a ``mission impossible'' to construct property diagrams for GBs as a function of five DOFs by either experiments or modeling. Herein, we combine isobaric semi-grand canonical ensemble hybrid Monte Carlo and molecular dynamics (hybrid MC/MD) simulations with a genetic algorithm (GA) and deep neural network (DNN) models to tackle this grand challenge. The DNN prediction is \textasciitilde 10\^8 faster than atomistic simulations, thereby enabling the construction of the property diagrams for millions of distinctly different GBs of five DOFs. Notably, excellent prediction accuracies have been achieved for not only symmetric-tilt and twist GBs, but also asymmetric-tilt and mixed tilt-twist GBs; the latter are more complex and much less understood, but they are ubiquitous and often limit the performance properties of real polycrystals as the weak links. The data-driven prediction of GB properties as function of temperature, bulk composition, and five crystallographic DOFs (i.e., in a 7D space) opens a new paradigm.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/3Q8JLR8E/Hu et al. - 2020 - Genetic algorithm-guided deep learning of grain bo.pdf},
  journal = {Materials Today},
  language = {en}
}

@article{hugginsRECENTRESULTSLithium1977,
  title = {{{RECENT RESULTS}} on {{Lithium}} Ion Conductors},
  author = {Huggins, Robert A},
  year = {1977},
  volume = {22},
  pages = {773--781},
  file = {/Users/shyue/Zotero/storage/53XY4WN6/1977 - Huggins - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta}
}

@article{hugginsYouREALLYWant2009,
  title = {Do {{You REALLY Want}} a {{High Potential Cathode}}?},
  author = {Huggins, Robert A.},
  year = {2009},
  volume = {16},
  pages = {37--47},
  file = {/Users/shyue/Zotero/storage/SD8KSQZR/2009 - Huggins - ECS Transactions.pdf},
  journal = {ECS Transactions},
  number = {29}
}

@article{huLocalElectronicDescriptors2019,
  title = {Local Electronic Descriptors for Solute-Defect Interactions in Bcc Refractory Metals},
  author = {Hu, Yong-Jie and Zhao, Ge and Zhang, Baiyu and Yang, Chaoming and Zhang, Mingfei and Liu, Zi-Kui and Qian, Xiaofeng and Qi, Liang},
  year = {2019},
  month = dec,
  volume = {10},
  pages = {4484},
  issn = {2041-1723},
  doi = {10.1038/s41467-019-12452-7},
  file = {/Users/shyue/Zotero/storage/GR5BBW3A/Hu et al. - 2019 - Local electronic descriptors for solute-defect int.pdf},
  journal = {Nature Communications},
  language = {en},
  number = {1}
}

@article{hummelshojCatAppWebApplication2012,
  title = {{{CatApp}}: A Web Application for Surface Chemistry and Heterogeneous Catalysis.},
  author = {Hummelsh{\o}j, Jens S and {Abild-Pedersen}, Frank and Studt, Felix and Bligaard, Thomas and N{\o}rskov, Jens K},
  year = {2012},
  month = jan,
  volume = {51},
  pages = {272--4},
  issn = {1521-3773},
  doi = {10.1002/anie.201107947},
  journal = {Angewandte Chemie (International ed. in English)},
  number = {1},
  pmid = {22162297}
}

@article{hummelshojCommunicationsElementaryOxygen2010,
  title = {Communications: {{Elementary}} Oxygen Electrode Reactions in the Aprotic {{Li}}-Air Battery.},
  author = {Hummelsh{\o}j, J S and Blomqvist, J and Datta, S and Vegge, T and Rossmeisl, J and Thygesen, K S and Luntz, a C and Jacobsen, K W and N{\o}rskov, J K},
  year = {2010},
  month = feb,
  volume = {132},
  pages = {071101},
  issn = {1089-7690},
  doi = {10.1063/1.3298994},
  abstract = {We discuss the electrochemical reactions at the oxygen electrode of an aprotic Li-air battery. Using density functional theory to estimate the free energy of intermediates during the discharge and charge of the battery, we introduce a reaction free energy diagram and identify possible origins of the overpotential for both processes. We also address the question of electron conductivity through the Li(2)O(2) electrode and show that in the presence of Li vacancies Li(2)O(2) becomes a conductor.},
  journal = {Journal of Chemical Physics},
  number = {7},
  pmid = {20170208}
}

@article{hummelshojTheoreticalEvidenceLow2013,
  title = {Theoretical Evidence for Low Kinetic Overpotentials in {{Li}}-{{O}}(2) Electrochemistry.},
  author = {Hummelsho{$\not$}j, J S and Luntz, a C and No{$\not$}rskov, J K},
  year = {2013},
  month = jan,
  volume = {138},
  pages = {034703},
  issn = {1089-7690},
  doi = {10.1063/1.4773242},
  abstract = {We develop a density functional theory model for the electrochemical growth and dissolution of Li(2)O(2) on various facets, terminations, and sites (terrace, steps, and kinks) of a Li(2)O(2) surface. We argue that this is a reasonable model to describe discharge and charge of Li-O(2) batteries over most of the discharge-charge cycle. Because non-stoichiometric surfaces are potential dependent and since the potential varies during discharge and charge, we study the thermodynamic stability of facets, terminations, and steps as a function of potential. This suggests that different facets, terminations, and sites may dominate in charge relative to those for discharge. We find very low thermodynamic overpotentials (\textbackslash textless0.2 V) for both discharge and charge at many sites on the facets studied. These low thermodynamic overpotentials for both discharge and charge are in very good agreement with the low kinetic overpotentials observed in recent experiments. However, there are other predicted paths for discharge/charge that have higher overpotentials, so the phase space available for the electrochemistry opens up with overpotential.},
  file = {/Users/shyue/Zotero/storage/4QI89C2R/2013 - Hummelsho̸j, Luntz, No̸rskov - The Journal of chemical physics.pdf},
  journal = {The Journal of chemical physics},
  number = {3},
  pmid = {23343289}
}

@article{hummerHeydScuseriaErnzerhofHybridFunctional2009,
  title = {Heyd-{{Scuseria}}-{{Ernzerhof}} Hybrid Functional for Calculating the Lattice Dynamics of Semiconductors},
  author = {Hummer, Kerstin and Harl, Judith and Kresse, Georg},
  year = {2009},
  month = sep,
  volume = {80},
  pages = {115205},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.80.115205},
  abstract = {We present an ab initio study of the lattice dynamics of group-IV elemental semiconductors and insulators using a finite differences approach. The investigated solids include cubic diamond C, silicon Si, germanium Ge, and the zero-gap semiconductor gray tin -Sn. The main objective of this work is to examine the performance of the screened hybrid functional HSE proposed by Heyd, Scuseria, and Ernzerhof J. Chem. Phys. 118, 8207 2003; J. Chem. Phys. 124, 219906E 2006 for calculating phonon-dispersion relations. We find that all local and semilocal functionals tend to underestimate the phonon frequencies, with the errors increasing with increasing atomic mass. For -Sn, semilocal functionals even qualitatively fail to describe the dispersion of the highest optical phonon mode. We show that this is related to

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