text:
},
  year = {2010},
  month = oct,
  volume = {330},
  pages = {650--653},
  issn = {0036-8075},
  doi = {10.1126/science.1194237},
  abstract = {Understanding the molecular details of CO2-sorbent interactions is critical for the design of better carbon-capture systems. Here we report crystallographic resolution of CO2 molecules and their binding domains in a metal-organic framework functionalized with amine groups. Accompanying computational studies that modeled the gas sorption isotherms, high heat of adsorption, and CO2 lattice positions showed high agreement on all three fronts. The modeling apportioned specific binding interactions for each CO2 molecule, including substantial cooperative binding effects among the guest molecules. The validation of the capacity of such simulations to accurately model molecular-scale binding bodes well for the theory-aided development of amine-based CO2 sorbents. The analysis shows that the combination of appropriate pore size, strongly interacting amine functional groups, and the cooperative binding of CO2 guest molecules is responsible for the low-pressure binding and large uptake of CO2 in this sorbent material.},
  file = {/Users/shyue/Zotero/storage/SY297E6Z/2010 - Vaidhyanathan et al. - Science.pdf},
  journal = {Science},
  number = {6004}
}

@article{valantOriginMagnetismMnDoped2012,
  title = {The {{Origin}} of {{Magnetism}} in {{Mn}}-{{Doped SrTiO3}}},
  author = {Valant, Matjaz and Kolodiazhnyi, Taras and Ar{\v c}on, Iztok and Aguesse, Frederic and Axelsson, Anna-Karin and Alford, Neil M.},
  year = {2012},
  month = feb,
  volume = {22},
  pages = {2114--2122},
  issn = {1616301X},
  doi = {10.1002/adfm.201102482},
  abstract = {An analysis of Mn substitution in SrTiO 3 is performed in order to understand the origin of reported spin coupling in lightly Mn-doped SrTiO 3 . The spin glass state magnetoelectrically coupled to the dipolar glass state has previously been reported for SrTiO 3 substituted with only 2\% of Mn on the B-site. An analysis of the substitution mechanism for A- and B-site doping shows a strong infl uence of processing conditions, such as processing temperature, oxygen partial pressure, and off-stoichiometry. The required conditions for a site-selective substitution are defi ned, which yield a single-phase and almost defect-free perovskite. Magnetic measurements show no magnetic anomalies resulting from spin coupling and only a simple paramagnetic behavior. Magnetic anomalies are observed only for the samples in which Mn is misplaced within the cation sublattice of the SrTiO 3 perovskite. This occurs due to improper material processing, which causes initially unpredicted changes in the valence state of the Mn and results in the formation of structural defects and irregularities associated with segregation and nucleation of the magnetic species. Previously reported spin coupling in Mn-doped SrTiO 3 is not an intrinsic phenomenon and cannot be treated as a spin glass.},
  file = {/Users/shyue/Zotero/storage/ZW3BZN5B/2012 - Valant et al. - Advanced Functional Materials.pdf},
  journal = {Advanced Functional Materials}
}

@article{valenciaInitioStudyEMIMBF42008,
  title = {Ab Initio Study of {{EMIM}}-{{BF4}} Molecule Adsorption on {{Li}} Surfaces as a Model for Ionic Liquid/{{Li}} Interfaces in {{Li}}-Ion Batteries},
  author = {Valencia, Hubert and Kohyama, Masanori and Tanaka, Shingo and Matsumoto, Hajime},
  year = {2008},
  volume = {78},
  pages = {205402},
  doi = {10.1103/PhysRevB.78.205402},
  file = {/Users/shyue/Zotero/storage/JFAZVRKP/2008 - Valencia et al. - Physical Review B.pdf},
  journal = {Physical Review B}
}

@article{valldorAnionOrderingBichalcogenides2016,
  title = {Anion {{Ordering}} in {{Bichalcogenides}}},
  author = {Valldor, Martin},
  year = {2016},
  volume = {4},
  pages = {23},
  issn = {2304-6740},
  doi = {10.3390/inorganics4030023},
  abstract = {This review contains recent developments and new insights in the research on inorganic, crystalline compounds with two different chalcogenide ions (bichalcogenides). Anion ordering is used as a parameter to form structural dimensionalities as well as local- and global-electric polarities. The reason for the electric polarity is that, in the heterogeneous bichalcogenide lattice, the individual bond-lengths between cations and anions are different from those in a homogeneous anion lattice. It is also shown that heteroleptic tetrahedral and octahedral coordinations offer a multitude of new crystal fields and coordinations for involved cations. This coordination diversity in bichalcogenides seems to be one way to surpass electro-chemical redox potentials: three oxidation states of a single transition metal can be stabilized, e.g., Ba 15 V 12 S 34 O 3 . A new type of disproportionation, related to coordination, is presented and results from chemical pressure on the bichalcogenide lattices of 3\textasciiacute ( 7/3\textasciiacute ( (La,Ce)CrS 2 O, transforming doubly [CrS 3/3 S 2/2 O 1/1 ] 5+1) into singly [CrS 4/2 S 2/3 ] 6+0) and 11/3\textasciiacute ( [CrS 4/3 O 2/1 ] 4+2) coordinations. Also, magnetic anisotropy is imposed by the anion ordering in BaCoSO, where magnetic interactions via S or O occur along two different crystallographic directions. Further, the potential of the anion lattice is discussed as a parameter for future materials design.},
  file = {/Users/shyue/Zotero/storage/6LP3UFYL/2016 - Valldor - Inorganics.pdf},
  journal = {Inorganics},
  keywords = {anion,chalcogenide,charge,coordination disproportionation,crystal field,heteroleptic coordination,magnetic anisotropy,ordering,superstructure},
  number = {3}
}

@article{vandenbroekInterfaceEngineeredAllSolidStateLiIon2016,
  title = {Interface-{{Engineered All}}-{{Solid}}-{{State Li}}-{{Ion Batteries Based}} on {{Garnet}}-{{Type Fast Li}} + {{Conductors}}},
  author = {{van den Broek}, Jan and Afyon, Semih and Rupp, Jennifer L M},
  year = {2016},
  month = jul,
  pages = {1600736},
  issn = {16146832},
  doi = {10.1002/aenm.201600736},
  file = {/Users/shyue/Zotero/storage/Q6DSLDPG/2016 - van den Broek, Afyon, Rupp - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@book{vanderplasPythonDataScience2016,
  title = {Python {{Data Science Handbook}}: {{Essential Tools}} for {{Working}} with {{Data}}},
  shorttitle = {Python {{Data Science Handbook}}},
  author = {VanderPlas, Jake},
  year = {2016},
  month = dec,
  edition = {1 edition},
  publisher = {{O'Reilly Media}},
  address = {{Sebastopol, CA}},
  abstract = {For many researchers, Python is a first-class tool mainly because of its libraries for storing, manipulating, and gaining insight from data. Several resources exist for individual pieces of this data science stack, but only with the Python Data Science Handbook do you get them all\textemdash IPython, NumPy, Pandas, Matplotlib, Scikit-Learn, and other related tools.Working scientists and data crunchers familiar with reading and writing Python code will find this comprehensive desk reference ideal for tackling day-to-day issues: manipulating, transforming, and cleaning data; visualizing different types of data; and using data to build statistical or machine learning models. Quite simply, this is the must-have reference for scientific computing in Python.With this handbook, you'll learn how to use:IPython and Jupyter: provide computational environments for data scientists using PythonNumPy: includes the ndarray for efficient storage and manipulation of dense data arrays in PythonPandas: features the DataFrame for efficient storage and manipulation of labeled/columnar data in PythonMatplotlib: includes capabilities for a flexible range of data visualizations in PythonScikit-Learn: for efficient and clean Python implementations of the most important and established machine learning algorithms},
  isbn = {978-1-4919-1205-8},
  language = {English}
}

@phdthesis{vandervenFirstPrinciplesInvestigation2000,
  title = {First {{Principles Investigation}} of the {{Thermydynamic}} and {{Kinetic Properties}} of {{Lithium Transition Metal Oxides}}},
  author = {Van Der Ven, Anton},
  year = {2000},
  file = {/Users/shyue/Zotero/storage/DWF4Z95F/2000 - Van Der Ven - Unknown.pdf},
  school = {Massachusetts Institute of Technology},
  type = {{{PhD Thesis}}}
}

@article{vandervenFirstprinciplesInvestigationPhase1998,
  title = {First-Principles Investigation of Phase Stability in {{LixCoO2}}},
  author = {{Van der Ven}, A and Aydinol, M K and Ceder, G and Kresse, G and Hafner, J},
  year = {1998},
  volume = {58},
  pages = {2975--2987},
  abstract = {In this work, the phase diagram of LixCoO2 is calculated from first principles for x ranging from 0 to 1. Our calculations indicate that there is a tendency for Li ordering at x51 2 in agreement with experiment @J. N. Reimers and J. R. Dahn, J. Electrochem. Soc. 139, 2091 {$\sim$}1992!\#. At low Li concentration, we find that a staged compound is stable in which the Li ions selectively segregate to every other Li plane leaving the remaining Li planes vacant. We do not find the two-phase region observed at high Li concentration and speculate that this two-phase region is caused by the metal-insulator transition that occurs at concentrations slightly below x 51.},
  file = {/Users/shyue/Zotero/storage/DR4PMY7Z/1998 - Van der Ven et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {6}
}

@article{vandervenFirstprinciplesTheoryIonic2001,
  title = {First-Principles Theory of Ionic Diffusion with Nondilute Carriers},
  author = {{Van der Ven}, a. and Ceder, G. and Asta, M. and Tepesch, P.},
  year = {2001},
  month = oct,
  volume = {64},
  pages = {184307},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.64.184307},
  abstract = {Many multicomponent materials exhibit significant configurational disorder. Diffusing ions in such materials migrate along a network of sites that have different energies and that are separated by configuration dependent activation barriers. We describe a formalism that enables a first-principles calculation of the diffusion coefficient in solids exhibiting configurational disorder. The formalism involves the implementation of a local cluster expansion to describe the configuration dependence of activation barriers. The local cluster expansion serves as a link between accurate first-principles calculations of the activation barriers and kinetic Monte Carlo simulations. By introducing a kinetically resolved activation barrier, we show that a cluster expansion for the thermodynamics of ionic disorder can be combined with a local cluster expansion to obtain the activation barrier for migration in any configuration. This ensures that in kinetic Monte Carlo simulations, detailed balance is maintained at all times and kinetic quantities can be calculated in a properly equilibrated thermodynamic state. As an example, we apply this formalism for an investigation of lithium diffusion in LixCoO2. A study of the activation barriers in LixCoOx within the local density approximation shows that the migration mechanism and activation barriers depend strongly on the local lithium-vacancy arrangement around the migrating lithium ion. By parametrizing the activation barriers with a local cluster expansion and applying it in kinetic Monte Carlo simulations, we predict that lithium diffusion in layered LixCoO2 is mediated by divacancies at all lithium concentrations. Furthermore, due to a strong concentration dependence of the activation barrier, the predicted diffusion coefficient varies by several orders of magnitude with lithium concentration x.},
  file = {/Users/shyue/Zotero/storage/LWXELTVC/2001 - Van der Ven et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {18}
}

@article{vandervenLithiumDiffusionLayered2000,
  title = {Lithium {{Diffusion}} in {{Layered Li}}[Sub x]{{CoO}}[Sub 2]},
  shorttitle = {Electrochem. {{Solid}}-{{State Lett}}.},
  author = {Van Der Ven, Anton and Ceder, Gerbrand},
  year = {2000},
  month = jul,
  volume = {3},
  pages = {301--304},
  abstract = {Theresults of a first principles investigation of lithium diffusion withinthe layered form of LixCoO2 are presented. Kinetic Monte Carlosimulations predict that lithium diffusion is mediated through a divacancymechanism between x=0 and x\textbackslash textless1 and with isolated vacancies atinfinite vacancy dilution. The activation barrier for the divacancy migrationmechanism depends strongly on lithium concentration resulting in a diffusioncoefficient that varies within several orders of magnitude. We alsoargue that the thermodynamic factor in the expression of thechemical diffusion coefficient plays an important role at high lithiumconcentration. \textcopyright 2000 The Electrochemical Society},
  file = {/Users/shyue/Zotero/storage/U8LURL3N/2000 - Van Der Ven, Ceder - Electrochemical and Solid-State Letters(2).pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {7}
}

@article{vandervenLithiumDiffusionMechanisms2001,
  title = {Lithium Diffusion Mechanisms in Layered Intercalation Compounds},
  author = {{Van der Ven}, a. and Ceder, G.},
  year = {2001},
  month = jul,
  volume = {97-98},
  pages = {529--531},
  issn = {03787753},
  doi = {10.1016/S0378-7753(01)00638-3},
  file = {/Users/shyue/Zotero/storage/CT6VF298/2001 - Van der Ven, Ceder - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {first-principles,li x coo 2,lithium diffusion},
  number = {2000}
}

@article{vandervenPhaseTransformationsVolume2000,
  title = {Phase Transformations and Volume Changes in Spinel {{LixMn2O4}}},
  author = {Van Der Ven, Anton and Marianetti, C A and Morgan, D and Ceder, Gerbrand},
  year = {2000},
  month = nov,
  volume = {135},
  pages = {21--32},
  issn = {01672738},
  doi = {10.1016/S0167-2738(00)00326-X},
  file = {/Users/shyue/Zotero/storage/ZYTXXZ6Q/2000 - Van Der Ven et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {anti-bonding e g levels,battery,first principles,jahn,li x mn 2,lithium intercalation,o 4,phase diagram,spinel,teller distortion},
  number = {1-4}
}

@article{vandervenRechargeableAlkaliIonBattery2020,
  title = {Rechargeable {{Alkali}}-{{Ion Battery Materials}}: {{Theory}} and {{Computation}}},
  shorttitle = {Rechargeable {{Alkali}}-{{Ion Battery Materials}}},
  author = {{Van der Ven}, Anton and Deng, Zhi and Banerjee, Swastika and Ong, Shyue Ping},
  year = {2020},
  month = feb,
  volume = {120},
  pages = {6977--7019},
  issn = {0009-2665, 1520-6890},
  doi = {10.1021/acs.chemrev.9b00601},
  abstract = {Since its development in the 1970s, the rechargeable alkali-ion battery has proven to be a truly transformative technology, providing portable energy storage for devices ranging from small portable electronics to sizable electric vehicles. Here, we present a review of modern theoretical and computational approaches to the study and design of rechargeable alkali-ion battery materials. Starting from fundamental thermodynamics and kinetics phenomenological equations, we rigorously derive the theoretical relationships for key battery properties, such as voltage, capacity, alkali diffusivity, and other electrochemically relevant computable quantities. We then present an overview of computational techniques for the study of rechargeable alkali-ion battery materials, followed by a critical review of the literature applying these techniques to yield crucial insights into battery operation and performance. Finally, we provide perspectives on outstanding challenges and opportunities in the theory and computation of rechargeable alkali-ion battery materials.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/LUH9EWPR/Van der Ven et al. - 2020 - Rechargeable Alkali-Ion Battery Materials Theory .pdf},
  journal = {Chemical Reviews},
  keywords = {corresponding},
  language = {en},
  number = {14}
}

@article{vandervenVacancyMediatedSubstitutional2010,
  title = {Vacancy Mediated Substitutional Diffusion in Binary Crystalline Solids},
  author = {{Van der Ven}, Anton and Yu, Hui Chia and Ceder, Gerbrand and Thornton, Katsuyo},
  year = {2010},
  volume = {55},
  pages = {61--105},
  issn = {00796425},
  doi = {10.1016/j.pmatsci.2009.08.001},
  abstract = {We describe a formalism to predict diffusion coefficients of substitutional alloys from first principles. The focus is restricted to vacancy mediated diffusion in binary substitutional alloys. The approach relies on the evaluation of Kubo-Green expressions of kinetic-transport coefficients and fluctuation expressions of thermodynamic factors for a perfect crystal using Monte Carlo simulations applied to a cluster expansion of the configurational energy. We make a clear distinction between diffusion in a perfect crystal (i.e. no climbing dislocations and grain boundaries that can act as vacancy sources) and diffusion in a solid containing a continuous distribution of vacancy sources that regulate an equilibrium vacancy concentration throughout. A variety of useful metrics to characterize intermixing processes and net vacancy fluxes that can result in the Kirkendall effect are described and are analyzed in the context of thermodynamically ideal but kinetically non-ideal model alloys as well as a realistic thermodynamically non-ideal alloy. Based on continuum simulations of diffusion couples using self-consistent perfect-crystal diffusion coefficients, we show that the rate and mechanism of intermixing in kinetically non-ideal alloys is very sensitive to the density of discrete vacancy sources. \textcopyright{} 2009 Elsevier Ltd. All rights reserved.},
  file = {/Users/shyue/Zotero/storage/AUPWI8AL/2010 - Van der Ven et al. - Progress in Materials Science.pdf},
  journal = {Progress in Materials Science},
  number = {2}
}

@article{vandewalleAdvancesElectronicStructure2011,
  title = {Advances in Electronic Structure Methods for Defects and Impurities in Solids},
  author = {{Van de Walle}, Chris G. and Janotti, Anderson},
  year = {2011},
  month = jan,
  volume = {248},
  pages = {19--27},
  issn = {03701972},
  doi = {10.1002/pssb.201046290},
  abstract = {Defects and impurities are often decisive in determining the physical properties of most materials. The process of defect identification and characterization is typically difficult and indirect, usually requiring an ingenious combination of different experimental techniques. First-principles calculations have emerged as a powerful microscopic tool that complements experiments or sometimes even serves as the sole source of atomistic information due to experimental limitations. Still, first-principles calculations based on density functional theory in the local density or generalized gradient approximations suffer from serious limitations when describing defects in solids. Recent advances in electronic structure methods, rapid increases in computing power, and the development of efficient algorithms indicate a promising future for computational defect physics. We review recent advances in the theory of defects in solids from the perspective of first-principles calculations. We focus in particular on methods that improve the description of band gaps, leading to results that can be directly compared to experiments on a quantitative level. We discuss the use of LDA\th U in wide-band-gap materials, screened hybrid functionals, the quasiparticle GW method, and the use of modified pseudopotentials. Advantages and limitations of these methods are illustrated with examples.},
  file = {/Users/shyue/Zotero/storage/SD6TZERF/2011 - Van de Walle, Janotti - Physica Status Solidi (B).pdf},
  journal = {Physica Status Solidi (B)},
  keywords = {calculation methods,density functional theory,electronic structure,impurities,point defects},
  number = {1}
}

@article{vandewalleAutomatingFirstPrinciplesPhase2002,
  title = {Automating {{First}}-{{Principles Phase Diagram Calculations}}},
  author = {{van de Walle}, A. and Ceder, G},
  year = {2002},
  volume = {23},
  pages = {348--359},
  issn = {1054-9714},
  doi = {10.1361/105497102770331596},
  abstract = {Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials could be designed from first-principles without relying on experimental input. Although the formalism that allows the calculation of solid state phase diagrams from first principles is well established, its practical implementation remains a tedious process. The development of a fully automated algorithm to perform such calculations serves two purposes. First, it will make this powerful tool available to large number of researchers. Second, it frees the calculation process from arbitrary parameters, guaranteeing that the results obtained are truly derived from the underlying first-principles calculations. The proposed algorithm formalizes the most difficult step of phase diagram calculations, namely the determination of the ``cluster expansion'', which is a compact representation of the configurational dependence of the alloy's energy. This is traditionally achieved by a fit of the unknown interaction parameters of the cluster expansion to a set of structural energies calculated from first-principles. We present a formal statistical basis for the selection of both the interaction parameters to include in the cluster expansion and of the structures to use in order to determine them. The proposed method relies on the concepts of cross-validation and variance minimization. An application to the calculation of the phase diagram of the Si-Ge, CaO-MgO, Ti-Al, and Cu-Au systems is presented.},
  file = {/Users/shyue/Zotero/storage/SSHZ9UGN/2002 - van de Walle, Ceder - Journal of Phase Equilibria(2).pdf},
  journal = {Journal of Phase Equilibria},
  number = {4}
}

@article{vandewalleCompleteRepresentationStructure2008,
  title = {A Complete Representation of Structure\textendash Property Relationships in Crystals},
  author = {{van de Walle}, A.},
  year = {2008},
  month = jun,
  volume = {7},
  pages = {455--458},
  issn = {1476-1122, 1476-4660},
  doi = {10.1038/nmat2200},
  file = {/Users/shyue/Zotero/storage/KP8EX5I8/van de Walle - 2008 - A complete representation of structure–property re.pdf},
  journal = {Nature Materials},
  language = {en},
  number = {6}
}

@article{vandewalleCompleteRepresentationStructureproperty2008,
  title = {A Complete Representation of Structure-Property Relationships in Crystals.},
  shorttitle = {Nat {{Mater}}},
  author = {{Van de Walle}, Axel},
  year = {2008},
  month = jun,
  volume = {7},
  pages = {455--8},
  issn = {1476-1122},
  doi = {10.1038/nmat2200},
  abstract = {Whereas structure-property relationships have long guided the discovery and optimization of novel materials, formal quantitative methods to identify such relationships in crystalline systems are beginning to emerge. Among them is cluster expansion, which has been successfully used to parametrize the configurational dependence of important scalar physical properties such as bandgaps, Curie temperatures, equation-of-state parameters and densities of states. However, cluster expansion is currently unable to handle anisotropic properties, a key distinguishing feature of crystalline systems central to the design of modern epitaxial structures and devices. Here, I introduce a tensorial cluster expansion enabling the prediction of fundamental tensor-valued material properties such as elasticity, piezoelectricity, dielectric constants, optoelectric coupling, anisotropic diffusion coefficients, surface energy and stress. As an application, I develop predictive ab initio models of anisotropic properties relevant to the design and optimization of III-V semiconductor epitaxial optoelectronic devices.},
  file = {/Users/shyue/Zotero/storage/FILZHFAL/2008 - Van de Walle - Nature materials.pdf},
  journal = {Nature materials},
  number = {6},
  pmid = {18488033}
}

@article{vandewalleEffectLatticeVibrations2002,
  title = {The Effect of Lattice Vibrations on Substitutional Alloy Thermodynamics},
  author = {{Van de Walle}, Axel and Ceder, Gerbrand},
  year = {2002},
  month = jan,
  volume = {74},
  pages = {11--45},
  issn = {0034-6861},
  doi = {10.1103/RevModPhys.74.11},
  file = {/Users/shyue/Zotero/storage/GI9EE33J/2002 - Van de Walle, Ceder - Reviews of Modern Physics.pdf},
  journal = {Reviews of Modern Physics},
  number = {1}
}

@article{vandewalleEfficientStochasticGeneration2013,
  title = {Efficient Stochastic Generation of Special Quasirandom Structures},
  author = {{van de Walle}, A. and Tiwary, P. and {de Jong}, M. and Olmsted, D.L. and Asta, M. and Dick, A. and Shin, D. and Wang, Y. and Chen, L.-Q. and Liu, Z.-K.},
  year = {2013},
  month = sep,
  volume = {42},
  pages = {13--18},
  issn = {03645916},
  doi = {10.1016/j.calphad.2013.06.006},
  abstract = {We present a new algorithm to generate Special Quasirandom Structures (SQS), i.e., best periodic supercell approximations to the true disordered state for a given number of atoms per supercell. The method is based on a Monte Carlo simulated annealing loop with an objective function that seeks to perfectly match the maximum number of correlation functions (as opposed to merely minimizing the distance between the SQS correlation and the disordered state correlations for a pre-specified set of correlations). The proposed method optimizes the shape of the supercell jointly with the occupation of the atomic sites, thus ensuring that the configurational space searched is exhaustive and not biased by a pre-specified supercell shape. The method has been implemented in the ``mcsqs'' code of the Alloy Theoretic Automated Toolkit (ATAT) in the most general framework of multicomponent multisublattice systems and in a way that minimizes the amount of input information the user needs to specify and that allows for efficient parallelization.},
  file = {/Users/shyue/Zotero/storage/WD4AZBSI/van de Walle et al. - 2013 - Efficient stochastic generation of special quasira.pdf},
  journal = {Calphad},
  language = {en}
}

@article{vandewalleFirstprinciplesCalculationsDefects2004,
  title = {First-Principles Calculations for Defects and Impurities: {{Applications}} to {{III}}-Nitrides},
  author = {{Van de Walle}, Chris G.},
  year = {2004},
  volume = {95},
  pages = {3851},
  issn = {00218979},
  doi = {10.1063/1.1682673},
  file = {/Users/shyue/Zotero/storage/JGUSYZWV/2004 - Van de Walle - Journal of Applied Physics.pdf},
  journal = {Journal of Applied Physics},
  number = {8}
}

@article{vanduinReaxFFReactiveForce2001,
  title = {{{ReaxFF}}: {{A Reactive Force Field}} for {{Hydrocarbons}}},
  author = {{van Duin}, Adri C T and Dasgupta, Siddharth and Lorant, Francois and Goddard, William A},
  year = {2001},
  month = oct,
  volume = {105},
  pages = {9396--9409},
  journal = {Journal Of Physical Chemistry A},
  number = {41}
}

@article{vanelpElectronicStructureLidoped1992,
  title = {Electronic Structure of {{Li}}-Doped {{NiO}}},
  author = {{van Elp}, J. and Eskes, H. and Kuiper, P. and Sawatzky, G.},
  year = {1992},
  month = jan,
  volume = {45},
  pages = {1612--1622},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.45.1612},
  file = {/Users/shyue/Zotero/storage/YD833Y6Z/1992 - van Elp et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {4}
}

@article{vanhoveCorrelationsSpaceTime1954,
  title = {Correlations in {{Space}} and {{Time}} and {{Born Approximation Scattering}} in {{Systems}} of {{Interacting Particles}}},
  author = {Van Hove, L{\'e}on},
  year = {1954},
  month = jul,
  volume = {95},
  pages = {249--262},
  issn = {0031-899X},
  doi = {10.1103/PhysRev.95.249},
  file = {/Users/shyue/Zotero/storage/CC629UJP/1954 - Van Hove - Physical Review.pdf},
  journal = {Physical Review},
  number = {1}
}

@article{vanleeuwenAntisymmetryDistortions2015,
  title = {The Antisymmetry of Distortions},
  author = {VanLeeuwen, Brian K. and Gopalan, Venkatraman},
  year = {2015},
  volume = {6},
  pages = {8818},
  issn = {2041-1723},
  doi = {10.1038/ncomms9818},
  abstract = {Distortions are ubiquitous in nature. Under perturbations such as stresses, fields, or other changes, a physical system reconfigures by following a path from one state to another; this path, often a collection of atomic trajectories, describes a distortion. Here we introduce an antisymmetry operation called distortion reversal, 1*, that reverses a distortion pathway. The symmetry of a distortion pathway is then uniquely defined by a distortion group involving 1*; it has the same form as a magnetic group that involves time reversal, 1'. Given its isomorphism to magnetic groups, distortion groups could potentially have commensurate impact in the study of distortions as the magnetic groups have had in the study of magnetic structures. Distortion symmetry has important implications for a range of phenomena such as structural and electronic phase transitions, diffusion, molecular conformational changes, vibrations, reaction pathways, and interface dynamics.},
  file = {/Users/shyue/Zotero/storage/JWLTB43M/2015 - VanLeeuwen, Gopalan - Nature Communications.pdf},
  journal = {Nature Communications}
}

@article{vassilarasElectrochemicalPropertiesMonoclinic2012,
  title = {Electrochemical {{Properties}} of {{Monoclinic NaNiO2}}},
  author = {Vassilaras, P. and Ma, X. and Li, X. and Ceder, G.},
  year = {2012},
  month = nov,
  volume = {160},
  pages = {A207--A211},
  issn = {0013-4651},
  doi = {10.1149/2.023302jes},
  abstract = {Monoclinic NaNiO2 is re-investigated as a positive electrode material for sodium ion batteries. We observe reversible Na extraction and insertion of about 120 mAh/g when NaNiO2 is cycled between 1.25 V and 3.75 V, though discharge only proceeds to Na0.91NiO2. The voltage profile shows large and pronounced steps, which are fully reversible. Charging to 4.5 V leads to higher charge and discharge capacity, though with poor coulombic efficiency and rapid capacity fade. X-ray diffraction of charged samples indicates that high voltage charging leads to the formation of an inactive phase.},
  file = {/Users/shyue/Zotero/storage/YQHS3XIV/2012 - Vassilaras et al. - Journal of the Electrochemical Society.pdf},
  journal = {Journal of the Electrochemical Society},
  number = {2}
}

@article{vassilarasElectrochemicalPropertiesNaNi12014,
  title = {Electrochemical Properties of {{NaNi1}}/{{3Co1}}/{{3Fe1}}/{{3O2}} as a Cathode Material for {{Na}}-Ion Batteries},
  author = {Vassilaras, Plousia and Toumar, Alexandra J. and Ceder, Gerbrand},
  year = {2014},
  month = jan,
  volume = {38},
  pages = {79--81},
  issn = {13882481},
  doi = {10.1016/j.elecom.2013.11.015},
  file = {/Users/shyue/Zotero/storage/YYYYJQ2S/2014 - Vassilaras, Toumar, Ceder - Electrochemistry Communications.pdf},
  journal = {Electrochemistry Communications},
  keywords = {Cathode,Na batteries,NaNi1/3Fe1/3Co1/3O2,Oxidation state,Principles calculations}
}

@article{veithCurrentCollectorsRechargeable2011,
  title = {Current {{Collectors}} for {{Rechargeable Li}}-{{Air Batteries}}},
  author = {Veith, Gabriel M. and Dudney, Nancy J.},
  year = {2011},
  volume = {158},
  pages = {A658},
  issn = {00134651},
  doi = {10.1149/1.3569750},
  file = {/Users/shyue/Zotero/storage/ZUZU5L5N/2011 - Veith, Dudney - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {6}
}

@article{veithSpectroscopicCharacterizationSolid2011,
  title = {Spectroscopic {{Characterization}} of {{Solid Discharge Products}} in {{Li}}\textendash{{Air Cells}} with {{Aprotic Carbonate Electrolytes}}},
  author = {Veith, Gabriel M and Dudney, Nancy J and Howe, Jane and Nanda, Jagjit},
  year = {2011},
  month = jul,
  volume = {115},
  pages = {14325--14333},
  issn = {1932-7447},
  doi = {10.1021/jp2043015},
  abstract = {Raman, infrared, and X-ray photoelectron spectroscopies were used to characterize the thick coating of reaction products on carbon and MnO2-coated carbon cathodes produced during discharge of Liair cells. The results show that neither Li2O2 nor Li2O are major components of the insoluble discharge products; instead, the products are composed primarily of fluorine, lithium, and carbon, with surprisingly little oxygen. The complex reaction chemistry also appears to involve the formation of ethers or alkoxide products at the expense of the carbonate solvent molecules (ethylene carbonate and dimethyl carbonate). The irreversible discharge reaction is likely electrochemically promoted with Li+, anions, and dissolved oxygen. Exactly how the molecular O2 participates in the reaction is unclear and requires further study. The addition of a conformal coating of MnO2 on the carbon lowers the cell's operating voltage but does not alter the overall discharge chemistry.},
  file = {/Users/shyue/Zotero/storage/LV5RNERJ/2011 - Veith et al. - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C},
  number = {29}
}

@article{veprekDesignUltrahardMaterials2010,
  title = {Design of Ultrahard Materials: {{Go}} Nano!},
  shorttitle = {Design of Ultrahard Materials},
  author = {Veprek, S. and Argon, A.S. and Zhang, R.F.},
  year = {2010},
  month = nov,
  volume = {90},
  pages = {4101--4115},
  issn = {1478-6435, 1478-6443},
  doi = {10.1080/14786430903365294},
  file = {/Users/shyue/Zotero/storage/434XF85P/Veprek et al. - 2010 - Design of ultrahard materials Go nano!.pdf},
  journal = {Philosophical Magazine},
  language = {en},
  number = {31-32}
}

@article{veprekSearchNovelSuperhard1999,
  title = {The Search for Novel, Superhard Materials},
  author = {Vep{\v r}ek, Stan},
  year = {1999},
  month = sep,
  volume = {17},
  pages = {2401--2420},
  issn = {0734-2101, 1520-8559},
  doi = {10.1116/1.581977},
  file = {/Users/shyue/Zotero/storage/RXPKPTBB/Vepřek - 1999 - The search for novel, superhard materials.pdf},
  journal = {Journal of Vacuum Science \& Technology A: Vacuum, Surfaces, and Films},
  language = {en},
  number = {5}
}

@article{verbraekenHighIonicConductivity2014,
  title = {High {{H}}(-) Ionic Conductivity in Barium Hydride.},
  author = {Verbraeken, Maarten C and Cheung, Chaksum and Suard, Emmanuelle and Irvine, John T S},
  year = {2014},
  month = dec,
  volume = {14},
  pages = {95--100},
  issn = {1476-1122},
  doi = {10.1038/nmat4136},
  abstract = {With hydrogen being seen as a key renewable energy vector, the search for materials exhibiting fast hydrogen transport becomes ever more important. Not only do hydrogen storage materials require high mobility of hydrogen in the solid state, but the efficiency of electrochemical devices is also largely determined by fast ionic transport. Although the heavy alkaline-earth hydrides are of limited interest for their hydrogen storage potential, owing to low gravimetric densities, their ionic nature may prove useful in new electrochemical applications, especially as an ionically conducting electrolyte material. Here we show that barium hydride shows fast pure ionic transport of hydride ions (H(-)) in the high-temperature, high-symmetry phase. Although some conductivity studies have been reported on related materials previously, the nature of the charge carriers has not been determined. BaH2 gives rise to hydride ion conductivity of 0.2 S cm(-1) at 630 \textdegree C. This is an order of magnitude larger than that of state-of-the-art proton-conducting perovskites or oxide ion conductors at this temperature. These results suggest that the alkaline-earth hydrides form an important new family of materials, with potential use in a number of applications, such as separation membranes, electrochemical reactors and so on.},
  file = {/Users/shyue/Zotero/storage/RNYJQWIM/2014 - Verbraeken et al. - Nature materials.pdf},
  journal = {Nature materials},
  number = {January},
  pmid = {25485988}
}

@article{verdaguer-casadevallProbingActiveSurface2015,
  title = {Probing the {{Active Surface Sites}} for {{CO Reduction}} on {{Oxide}}-{{Derived Copper Electrocatalysts}}},
  author = {{Verdaguer-Casadevall}, Arnau and Li, Christina W. and Johansson, Tobias P. and Scott, Soren B. and McKeown, Joseph T. and Kumar, Mukul and Stephens, Ifan E. L. and Kanan, Matthew W. and Chorkendorff, Ib},
  year = {2015},
  month = aug,
  volume = {137},
  pages = {9808--9811},
  issn = {0002-7863},
  doi = {10.1021/jacs.5b06227},
  abstract = {CO electroreduction activity on oxide-derived Cu (OD-Cu) was found to correlate with metastable surface features that bind CO strongly. OD-Cu electrodes prepared by H2 reduction of Cu2O precursors reduce CO to acetate and ethanol with nearly 50\% Faradaic efficiency at moderate overpotential. Temperature-programmed desorption of CO on OD-Cu revealed the presence of surface sites with strong CO binding that are distinct from the terraces and stepped sites found on polycrystalline Cu foil. After annealing at 350 \textdegree C, the surface-area corrected current density for CO reduction is 44-fold lower and the Faradaic efficiency is less than 5\%. These changes are accompanied by a reduction in the proportion of strong CO binding sites. We propose that the active sites for CO reduction on OD-Cu surfaces are strong CO binding sites that are supported by grain boundaries. Uncovering these sites is a first step toward understanding the surface chemistry necessary for efficient CO electroreduction.},
  file = {/Users/shyue/Zotero/storage/XQXJL5D3/Verdaguer-Casadevall et al. - 2015 - Probing the Active Surface Sites for CO Reduction .pdf;/Users/shyue/Zotero/storage/JFS5IWEZ/jacs.html},
  journal = {Journal of the American Chemical Society},
  number = {31}
}

@article{vermaReviewFeaturesAnalyses2010,
  title = {A Review of the Features and Analyses of the Solid Electrolyte Interphase in {{Li}}-Ion Batteries},
  author = {Verma, Pallavi and Maire, Pascal and Nov{\'a}k, Petr},
  year = {2010},
  volume = {55},
  pages = {6332--6341},
  issn = {00134686},
  doi = {10.1016/j.electacta.2010.05.072},
  abstract = {The solid electrolyte interphase (SEI) is a protecting layer formed on the negative electrode of Li-ion batteries as a result of electrolyte decomposition, mainly during the first cycle. Battery performance, irreversible charge "loss", rate capability, cyclability, exfoliation of graphite and safety are highly dependent on the quality of the SEI. Therefore, understanding the actual nature and composition of SEI is of prime interest. If the chemistry of the SEI formation and the manner in which each component affects battery performance are understood, SEI could be tuned to improve battery performance. In this paper key points related to the nature, formation, and features of the SEI formed on carbon negative electrodes are discussed. SEI has been analyzed by various analytical techniques amongst which FTIR and XPS are most widely used. FTIR and XPS data of SEI and its components as published by many research groups are compiled in tables for getting a global picture of what is known about the SEI. This article shall serve as a handy reference as well as a starting point for research related to SEI. \{\textcopyright\} 2010 Elsevier Ltd. All rights reserved.},
  journal = {Electrochimica Acta},
  keywords = {Carbon (graphite),Infrared spectroscopy (FTIR),Li-ion battery,Solid electrolyte interphase (SEI),X-ray photoelectron spectroscopy (XPS)},
  number = {22}
}

@article{verweyStudyEu3Chargetransfer1988,
  title = {A Study of the {{Eu3}}+ Charge-Transfer State in Lanthanide-Borate Glasses},
  author = {Verwey, J. W M and Dirksen, G. J. and Blasse, G.},
  year = {1988},
  volume = {107},
  pages = {49--54},
  issn = {00223093},
  doi = {10.1016/0022-3093(88)90091-9},
  abstract = {The luminescence properties of the Eu3+ ion in lanthanide-borate glasses were investigated and compared with those of Eu3+ in crystalline GdB3O6. In these materials the emission obsered is from the 5D0 to the 7Fj levels. The rate of nonradiative relaxation from the charge-transfer state to the 7Fj levels depends strongly on the host material. In the glasses it is high, whereas it is low in the crystalline lattice. Improving the glass quality by increasing the amount of lattice modifiers increases the rate even further. This difference is discussed and explained in terms of a configurational coordinate diagram. ?? 1988.},
  file = {/Users/shyue/Zotero/storage/QNLVIAUE/1988 - Verwey, Dirksen, Blasse - Journal of Non-Crystalline Solids.pdf},
  journal = {Journal of Non-Crystalline Solids},
  number = {1}
}

@article{viciuCrystalStructureElementary2006,
  title = {Crystal Structure and Elementary Properties of {{NaxCoO2}} (X=0.32, 0.51, 0.6, 0.75, and 0.92) in the Three-Layer {{NaCoO2}} Family},
  author = {Viciu, L. and Bos, J. and Zandbergen, H. and Huang, Q. and Foo, M. and Ishiwata, S. and Ramirez, a. and Lee, M. and Ong, N. and Cava, R.},
  year = {2006},
  month = may,
  volume = {73},
  pages = {174104},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.73.174104},
  file = {/Users/shyue/Zotero/storage/LHUXL8JS/2006 - Viciu et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {17}
}

@article{vidal-abarcaImprovingCyclabilitySodiumion2012,
  title = {Improving the Cyclability of Sodium-Ion Cathodes by Selection of Electrolyte Solvent},
  author = {{Vidal-Abarca}, C. and Lavela, P. and Tirado, J.L. and Chadwick, A.V. and Alfredsson, M. and Kelder, E.},
  year = {2012},
  month = sep,
  volume = {197},
  pages = {314--318},
  issn = {03787753},
  abstract = {A composite material containing orthorhombic Na1.8FePO4F and carbon is prepared by mechanical activation and ceramic procedures. The material is studied in sodium test cells as a potential candidate for sodium-ion battery cathodes. The effect of the solvents in the electrolyte on the electrochemical performance is analysed by X-ray absorption spectroscopy. The structural changes on cycling are small, while the changes in the oxidation state of iron agree with the sodium insertion\textendash extraction processes. The oxidation state is especially affected by the upper limit of the voltage window, and the discharge capacity is strongly affected when using propylene carbonate solvent. Capacity and capacity retention are higher for sodium cells using mixtures of ethylene carbonate and diethyl carbonate as the solvent of NaPF6 electrolytes.},
  journal = {Journal of Power Sources},
  keywords = {sodium iron fluorophosphate,sodium-ion batteries,x-ray absorption spectroscopy}
}

@article{videaHighLiSelfdiffusivity2001,
  title = {High {{Li}}+ Self-Diffusivity and Transport Number in Novel Electrolyte Solutions},
  author = {Videa, M and Xu, W and Geil, B and Marzke, R and Angell, C A},
  year = {2001},
  volume = {148},
  pages = {A1352----A1356},
  file = {/Users/shyue/Zotero/storage/K4L35XHV/2001 - Videa et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society}
}

@article{vilaCationAnionSizes2007,
  title = {Cation and Anion Sizes Influence in the Temperature Dependence of the Electrical Conductivity in Nine Imidazolium Based Ionic Liquids},
  author = {Vila, J and Varela, L M and Cabeza, O},
  year = {2007},
  volume = {52},
  pages = {7413--7417},
  file = {/Users/shyue/Zotero/storage/I8LNW4KS/2007 - Vila, Varela, Cabeza - Electrochim. Acta.pdf},
  journal = {Electrochim. Acta}
}

@article{villarsDatadrivenAtomicEnvironment2004,
  title = {Data-Driven Atomic Environment Prediction for Binaries Using the {{Mendeleev}} Number},
  author = {Villars, P and Cenzual, K and Daams, J and Chen, Y and Iwata, S},
  year = {2004},
  month = mar,
  volume = {367},
  pages = {167--175},
  issn = {09258388},
  doi = {10.1016/j.jallcom.2003.08.060},
  file = {/Users/shyue/Zotero/storage/B44NWQES/2004 - Villars et al. - Journal of Alloys and Compounds.pdf},
  journal = {Journal of Alloys and Compounds},
  keywords = {atomic environment,data mining,mendeleev number},
  number = {1-2}
}

@article{vinetImpactMicroStructure2011,
  title = {Impact of Micro Structure on Local Carrier Lifetime in Perovskite Solar Cells},
  author = {Vinet, Luc and Zhedanov, Alexei},
  year = {2011},
  volume = {44},
  pages = {085201},
  issn = {1751-8113},
  doi = {10.1088/1751-8113/44/8/085201},
  abstract = {We study a family of "classical" orthogonal polynomials which satisfy (apart from a 3-term recurrence relation) an eigenvalue problem with a differential operator of Dunkl-type. These polynomials can be obtained from the little \$q\$-Jacobi polynomials in the limit \$q=-1\$. We also show that these polynomials provide a nontrivial realization of the Askey-Wilson algebra for \$q=-1\$.},
  journal = {Journal of Physics A: Mathematical and Theoretical},
  number = {8},
  pmid = {25246403}
}

@article{vineyardFrequencyFactorsIsotope1957,
  title = {Frequency Factors and Isotope Effects in Solid State Rate Processes},
  author = {Vineyard, George H.},
  year = {1957},
  volume = {3},
  pages = {121--127},
  issn = {00223697},
  doi = {10.1016/0022-3697(57)90059-8},
  abstract = {The movement of defects in solids on the basis of classical absolute rate theory is reexamined with special attention to many-body aspects. The effective frequency in the Arrhenius expression governing these processes is shown to be, in harmonic approximation, the ratio of the product of the N normal frequencies of the entire crystal at the starting point of a transition to the product of the N-1 normal frequencies of the crystal when it is constrained in a saddle point configuration. The influence of the masses of the various atoms on the effective frequency is investigated. It is shown that an effective mass which depends on the direction of the path through the saddle point in configuration space determines this frequency. In the case of chemical diffusion by the vacancy mechanism the effective mass is approximately the same as the mass of the solute atom, and must always lie between the mass of the solute and the mass of the solvent. It is finally shown that the classical rate theory, even with many-body considerations, is unable to explain the recent observations of Lazarus and Okkerse on the isotope effect in the diffusion of iron in silver.},
  file = {/Users/shyue/Zotero/storage/2GN7RBBC/1957 - Vineyard - Journal of Physics and Chemistry of Solids.pdf},
  journal = {Journal of Physics and Chemistry of Solids},
  number = {1-2}
}

@article{vm.kuznetsovCalculationSurfaceEnergy1998,
  title = {Calculation of {{Surface Energy}} of {{Metals}} and {{Alloys}} by {{theElectron Density Functional Method}}},
  author = {VM.Kuznetsov, R.I.Kadyrov and {of Strength Physics}, G.E.Rudenskii (Institute and {Material Science Russian Academy of Sciences}, Siberian Branch.Academicheskii av. 2/1 634048 Tomsk Russia)},
  year = {1998},
  volume = {14},
  pages = {320},
  file = {/Users/shyue/Zotero/storage/NX68RD8L/1998 - VM.Kuznetsov, of Strength Physics, Material Science Russian Academy of Sciences - Journal of Materials Sciences and Technology.pdf},
  journal = {Journal of Materials Sciences and Technology},
  number = {4}
}

@article{voForcedChemicalMixing2009,
  title = {Forced Chemical Mixing in Immiscible Alloys during Severe Plastic Deformation at Elevated Temperatures},
  author = {Vo, Nhon Q. and Odunuga, Samson and Bellon, Pascal and Averback, Robert S.},
  year = {2009},
  month = jun,
  volume = {57},
  pages = {3012--3019},
  issn = {13596454},
  doi = {10.1016/j.actamat.2009.03.007},
  abstract = {The forced chemical mixing of atoms in model immiscible alloys during severe plastic deformation (SPD) has been investigated as a function of temperature and the heat of mixing using molecular dynamics computer simulations. At low temperatures, A75B25 alloys form solid solutions during SPD for heats of mixing less than 20 kJ mol1, but tend to phase separate at larger values. At high temperatures these alloys show more extensive precipitation, with the precipitate morphology dependent on the heat of mixing. Analysis of the high-temperature mixing kinetics reveals that the precipitation process involves two separate mechanisms. The first derives from longrange diffusion mediated by shear-induced vacancies, while the second is due to local rearrangements of atoms induced by the forced mixing of atoms.},
  file = {/Users/shyue/Zotero/storage/Z6ZXLPDZ/2009 - Vo et al. - Acta Materialia.pdf},
  journal = {Acta Materialia},
  keywords = {forced mixing,mechanical alloying,molecular dynamics,severe plastic deformation},
  number = {10}
}

@article{voglerSeparationCARSImage2010,
  title = {Separation of {{CARS}} Image Contributions with a {{Gaussian}} Mixture Model},
  author = {Vogler, Nadine and Bocklitz, Thomas and Mariani, Melissa and Deckert, Volker and Markova, Aneta and Schelkens, Peter and R{\"o}sch, Petra and Akimov, Denis and Dietzek, Benjamin and Popp, J{\"u}rgen},
  year = {2010},
  month = jun,
  volume = {27},
  pages = {1361},
  issn = {1084-7529, 1520-8532},
  doi = {10.1364/JOSAA.27.001361},
  file = {/Users/shyue/Zotero/storage/QCUMD6IK/Vogler et al. - 2010 - Separation of CARS image contributions with a Gaus.pdf},
  journal = {Journal of the Optical Society of America A},
  language = {en},
  number = {6}
}

@article{vogtUnderstandingInteractionCarbonates2015,
  title = {Understanding the {{Interaction}} of the {{Carbonates}} and {{Binder}} in {{Na}}-{{Ion Batteries}}: {{A Combined Bulk}} and {{Surface Study}}},
  author = {Vogt, Leonie O. and El Kazzi, Mario and J{\"a}mstorp Berg, Erik and P{\'e}rez Villar, Sof{\'i}a and Nov{\'a}k, Petr and Villevieille, Claire},
  year = {2015},
  pages = {150212094823002},
  issn = {0897-4756},
  doi = {10.1021/cm5039649},
  file = {/Users/shyue/Zotero/storage/BEDF3829/2015 - Vogt et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{volkovOperandoXrayInvestigation2016,
  title = {Operando {{X}}-Ray {{Investigation}} of {{Electrode}}/{{Electrolyte Interfaces}} in {{Model Solid Oxide Fuel Cells}}},
  author = {Volkov, Sergey and Vonk, Vedran and Khorshidi, Navid and Franz, Dirk and Kubicek, Markus and Kilic, Volkan and Felici, Roberto and Huber, Tobias M. and Navickas, Edvinas and Rupp, Ghislain M and Fleig, J{\"u}rgen and Stierle, Andreas},
  year = {2016},
  month = jun,
  volume = {28},
  pages = {3727--3733},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b00351},
  file = {/Users/shyue/Zotero/storage/8NNJCDMD/2016 - Volkov et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {11}
}

@inproceedings{vollmerAdvancedBatteriesSuper2001,
  title = {Advanced {{Batteries}} and {{Super Capacitors}}},
  booktitle = {The {{Electrochemical Society Proceedings Series}}},
  author = {Vollmer, J M and Kandalam, A and Zapol, P and Curtiss, L A and Chen, C and Vissers, D R and Amine, K},
  editor = {Nazri, G and Koetz, R and Scrosati, B and Moro, P A and Takeuchi, E S},
  year = {2001},
  volume = {2001-21},
  pages = {389},
  file = {/Users/shyue/Zotero/storage/Q6IMQ7LA/2001 - Vollmer et al. - The Electrochemical Society Proceedings Series.pdf}
}

@article{vollmerReductionMechanismsEthylene2004,
  title = {Reduction Mechanisms of Ethylene, Propylene, and Vinylethylene Carbonates - {{A}} Quantum Chemical Study},
  author = {Vollmer, J M and Curtiss, L A and Vissers, D R and Amine, K},
  year = {2004},
  volume = {151},
  pages = {A178--A183},
  abstract = {Quantum chemical methods have been used to study reduction mechanisms of ethylene carbonate (EC), propylene carbonate (PC), and vinylethylene carbonate (VEC), in electrolyte solutions. The feasibility of direct two-electron reduction of these species was assessed, and no barrier to reaction was found for the formation of Li2CO3 and 1,4-butadiene from VEC. In contrast EC and PC have barriers to reaction on the order of 0.5 eV. The ready formation of Li2CO3 when VEC is reduced may explain why it acts as a good passivating agent in lithium-ion cells. (C) 2003 The Electrochemical Society.},
  file = {/Users/shyue/Zotero/storage/MF4WCC6D/2004 - Vollmer et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  keywords = {DENSITY-FUNCTIONAL THEORY,LITHIUM ELECTRODES,SUR},
  number = {1}
}

@article{vonalpenPhaseTransitionNasicon1979,
  title = {Phase Transition in Nasicon ({{Na3Zr2Si2PO12}})},
  author = {{von Alpen}, U. and Bell, M.F. and Wichelhaus, W.},
  year = {1979},
  month = oct,
  volume = {14},
  pages = {1317--1322},
  issn = {00255408},
  doi = {10.1016/0025-5408(79)90010-2},
  abstract = {A second order phase transition has been found in Na3Zr2Si2P012 by three independent techniques i, Electrochemical investigations including ac-impedance technique showed a reversible change in the activation energy for Na-ion conduction from 34.2 kJ mol -I at temperatures below 425 K to 20 kJ mol -I for higher temperatures. ii. Specific heat measurements show a clear in\#ication of a phase transition at 420 K with AH = 2.07 kJ mol "I. i i i . High temperature X-ray diffraction powder patterns reveal a change from the monoclinic into the rhombohedral phase at the transition point.},
  file = {/Users/shyue/Zotero/storage/2FPVDM76/1979 - von Alpen, Bell, Wichelhaus - Materials Research Bulletin.pdf},
  journal = {Materials Research Bulletin},
  number = {10}
}

@article{vukajlovicSinglebodyMethods3d1991,
  title = {Single-Body Methods in 3d Transition-Metal Atoms},
  shorttitle = {Phys. {{Rev}}. {{B}}},
  author = {Vukajlovic, Filip and Shirley, Eric and Martin, Richard},
  year = {1991},
  month = feb,
  volume = {43},
  pages = {3994--4001},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.43.3994},
  abstract = {We report results of calculations on atoms in the 3d transition-metal series, comparing the results of the local-spin-density approximation, Hartree-Fock exchange plus local correlation, and a semiempirical form of screened exchange. All data reported are calculated without any approximation on the angular dependence of the total and orbital densities, and are calculated fully self-consistently with both scalar-relativistic and spin-orbit effects included. We have found that a semiempirical screened exchange version of the local-spin-density approximation led to a marked improvement in the interconfigurational and spin-flip energies due to the inclusion of screening effects, while ionization potentials show little improvement.},
  file = {/Users/shyue/Zotero/storage/QKJZ9U28/1991 - Vukajlovic, Shirley, Martin - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {5}
}

@article{vyvenkoXrayBeamInduced2002,
  title = {X-Ray Beam Induced Current - {{A}} Synchrotron Radiation Based Technique for the in Situ Analysis of Recombination Properties and Chemical Nature of Metal Clusters in Silicon},
  author = {Vyvenko, O. F. and Buonassisi, T. and a. Istratov, a. and Hieslmair, H. and Thompson, a. C. and Schindler, R. and Weber, E. R.},
  year = {2002},
  volume = {91},
  pages = {3614--3617},
  issn = {00218979},
  doi = {10.1063/1.1450026},
  abstract = {A synchrotron radiation based x-ray microprobe analytical technique, x-ray beam induced current (XBIC), is suggested and demonstrated at the Advanced Light Source at the Lawrence Berkeley National Laboratory. The principle of XBIC is similar to that of electron/laser beam induced current with the difference that minority carriers are generated by a focused x-ray beam. XBIC can be combined with any other x-ray microprobe tool, such as the x-ray fluorescence microprobe (mu-XRF), to complement chemical information with data on the recombination activity of impurities and defects. Since the XBIC signal, which carries information about the recombination activity of defects in the sample, and the mu-XRF signal, which contains data on their chemical nature, can be collected simultaneously, this combination offers a unique analytical capability of in situ analysis of the recombination activity of defects and their chemical origin with a high sensitivity and a micron-scale spatial resolution. Examples of an application of this technique to multicrystalline silicon for solar cells are demonstrated. (C) 2002 American Institute of Physics.},
  journal = {Journal of Applied Physics},
  number = {6}
}

@article{vyvenkoXrayBeamInduced2003,
  title = {X-Ray Beam Induced Current/Microprobe x-Ray Fluorescence: Synchrotron Radiation Based x-Ray Microprobe Techniques for Analysis of the Recombination Activity and Chemical Nature of Metal Impurities in Silicon},
  author = {Vyvenko, O F and Buonassisi, T and a Istratov, a and Weber, E R},
  year = {2003},
  volume = {16},
  pages = {S141--S151},
  issn = {0953-8984},
  doi = {10.1088/0953-8984/16/2/017},
  abstract = {... XRF technique x rays ... beam ... Synchrotron radiation based x ray microprobe techniques ...},
  journal = {Journal of Physics: Condensed Matter},
  number = {2}
}

@article{wagnerCrystalStructureGarnetRelated2016,
  title = {Crystal {{Structure}} of {{Garnet}}-{{Related Li}}-{{Ion Conductor Li}} 7\textendash 3 x {{Ga}} x {{La}} 3 {{Zr}} 2 {{O}} 12 : {{Fast Li}}-{{Ion Conduction Caused}} by a {{Different Cubic Modification}}?},
  author = {Wagner, Reinhard and Redhammer, G{\"u}nther J. and Rettenwander, Daniel and Senyshyn, Anatoliy and Schmidt, Walter and Wilkening, Martin and Amthauer, Georg},
  year = {2016},
  month = mar,
  volume = {28},
  pages = {1861--1871},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b00038},
  file = {/Users/shyue/Zotero/storage/VZAVVFMW/2016 - Wagner et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {6}
}

@article{wagnerFastLiIonConductingGarnetRelated2016,
  title = {Fast {{Li}}-{{Ion}}-{{Conducting Garnet}}-{{Related Li}} 7\textendash 3 x {{Fe}} x {{La}} 3 {{Zr}} 2 {{O}} 12 with {{Uncommon I}} {$\overline 4$}3 d {{Structure}}},
  author = {Wagner, Reinhard and Redhammer, G{\"u}nther J. and Rettenwander, Daniel and Tippelt, Gerold and Welzl, Andreas and Taibl, Stefanie and Fleig, J{\"u}rgen and Franz, Alexandra and Lottermoser, Werner and Amthauer, Georg},
  year = {2016},
  month = aug,
  volume = {28},
  pages = {5943--5951},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b02516},
  file = {/Users/shyue/Zotero/storage/H25SNIG2/2016 - Wagner et al. - Chemistry of Materials(2).pdf},
  journal = {Chemistry of Materials},
  number = {16}
}

@article{wagnerQuantitativeImagingElectric2019,
  title = {Quantitative Imaging of Electric Surface Potentials with Single-Atom Sensitivity},
  author = {Wagner, Christian and Green, Matthew F. B. and Maiworm, Michael and Leinen, Philipp and Esat, Taner and Ferri, Nicola and Friedrich, Niklas and Findeisen, Rolf and Tkatchenko, Alexandre and Temirov, Ruslan and Tautz, F. Stefan},
  year = {2019},
  month = jun,
  pages = {1},
  issn = {1476-4660},
  doi = {10.1038/s41563-019-0382-8},
  abstract = {Scanning quantum dot microscopy, based on the use of a single molecule attached to the tip of the cantilever of an atomic force microscope, is shown to provide quantitative maps of surface potential distribution with atomic resolution.},
  copyright = {2019 The Author(s), under exclusive licence to Springer Nature Limited},
  file = {/Users/shyue/Zotero/storage/JFW64QIN/Wagner et al. - 2019 - Quantitative imaging of electric surface potential.pdf;/Users/shyue/Zotero/storage/4YA2BF45/s41563-019-0382-8.html},
  journal = {Nature Materials},
  language = {En}
}

@article{wagnerQuantumMonteCarlo2010,
  title = {Quantum {{Monte Carlo Calculations}} for {{Minimum Energy Structures}}},
  author = {Wagner, Lucas K. and Grossman, Jeffrey C.},
  year = {2010},
  month = may,
  volume = {104},
  pages = {210201},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.104.210201},
  abstract = {We present an efficient method to find minimum energy structures using energy estimates from accurate quantum Monte Carlo calculations. This method involves a stochastic process formed from the stochastic energy estimates from Monte Carlo calculations that can be averaged to find precise structural minima while using inexpensive calculations with moderate statistical uncertainty. We demonstrate the applicability of the algorithm by minimizing the energy of the H2O-OH complex and showing that the structural minima from quantum Monte Carlo calculations affect the qualitative behavior of the potential energy surface substantially.},
  file = {/Users/shyue/Zotero/storage/MA2J9RLV/2010 - Wagner, Grossman - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {21}
}

@article{walkerEfficientApproachTimedependent2006,
  title = {Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy},
  author = {Walker, Brent and Saitta, A. Marco and Gebauer, Ralph and Baroni, Stefano},
  year = {2006},
  volume = {96},
  pages = {1--4},
  issn = {00319007},
  doi = {10.1103/PhysRevLett.96.113001},
  abstract = {Using a superoperator formulation of linearized time-dependent density-functional theory, the dynamical polarizability of a system of interacting electrons is represented by a matrix continued fraction whose coefficients can be obtained from the nonsymmetric block-Lanczos method. The resulting algorithm, which is particularly convenient when large basis sets are used, allows for the calculation of the full spectrum of a system with a computational workload only a few times larger than needed for static polarizabilities within time-independent density-functional perturbation theory. The method is demonstrated with calculation of the spectrum of benzene, and prospects for its application to the large-scale calculation of optical spectra are discussed.},
  file = {/Users/shyue/Zotero/storage/98XWWZL2/2006 - Walker et al. - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {11},
  pmid = {16605817}
}

@article{wallCombustionProcessesCarbon2007,
  title = {Combustion Processes for Carbon Capture},
  author = {Wall, Terry F.},
  year = {2007},
  month = jan,
  volume = {31},
  pages = {31--47},
  issn = {15407489},
  doi = {10.1016/j.proci.2006.08.123},
  file = {/Users/shyue/Zotero/storage/CEVVTYSK/2007 - Wall - Proceedings of the Combustion Institute.pdf},
  journal = {Proceedings of the Combustion Institute},
  keywords = {carbon capture,gasification,igcc,oxy-fuel,pcc},
  number = {1}
}

@article{walshLimitsDopingWide2013,
  title = {Limits to {{Doping}} of {{Wide Band Gap Semiconductors}}},
  author = {Walsh, Aron and Buckeridge, John and a. Catlow, C. Richard and Jackson, Adam J. and Keal, Thomas W. and Miskufova, Martina and Sherwood, Paul and a. Shevlin, Stephen and Watkins, Mathew B. and Woodley, Scott M. and a. Sokol, Alexey},
  year = {2013},
  month = aug,
  volume = {25},
  pages = {2924--2926},
  issn = {0897-4756},
  doi = {10.1021/cm402237s},
  file = {/Users/shyue/Zotero/storage/I2IPIMCP/2013 - Walsh et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {and physics,charge carriers,computational chemistry,he role of defects,in materials is one,intrinsic ionic disorder involving,issues in solid-state chemistry,of the long-standing,on one hand,point defects,semiconductors,stoichiometric amounts of,thermodynamics},
  number = {15}
}

@article{walshOxidationStatesIonicity2018,
  title = {Oxidation States and Ionicity},
  author = {Walsh, Aron and Sokol, Alexey A. and Buckeridge, John and Scanlon, David O. and Catlow, C. Richard A.},
  year = {2018},
  month = oct,
  pages = {1},
  issn = {1476-1122},
  doi = {10.1038/s41563-018-0165-7},
  abstract = {The concepts of oxidation state and atomic charge are entangled in modern materials science. We distinguish between these quantities and consider their fundamental limitations and utility for understanding material properties. We discuss the nature of bonding between atoms and the techniques that have been developed for partitioning electron density. While formal oxidation states help us count electrons (in ions, bonds, lone pairs), variously defined atomic charges are usefully employed in the description of physical processes including dielectric response and electronic spectroscopies. Such partial charges are introduced as quantitative measures in simple mechanistic models of a more complex reality, and therefore may not be comparable or transferable. In contrast, oxidation states are defined to be universal, with deviations constituting exciting challenges as evidenced in mixed-valence compounds, electrides and highly correlated systems. This Perspective covers how these concepts have evolved in recent years, our current understanding and their significance.},
  file = {/Users/shyue/Zotero/storage/3ATW3FNQ/2018 - Walsh et al. - Nature Materials.pdf},
  journal = {Nature Materials},
  keywords = {Chemistry,Materials chemistry,Theoretical chemistry}
}

@article{wangAssessingThermoelectricProperties2011,
  title = {Assessing the {{Thermoelectric Properties}} of {{Sintered Compounds}} via {{High}}-{{Throughput Ab}}-{{Initio Calculations}}},
  author = {Wang, Shidong and Wang, Zhao and Setyawan, Wahyu and Mingo, Natalio and Curtarolo, Stefano},
  year = {2011},
  month = nov,
  volume = {1},
  pages = {1--8},
  issn = {2160-3308},
  doi = {10.1103/PhysRevX.1.021012},
  file = {/Users/shyue/Zotero/storage/I4LP8PBX/2011 - Wang et al. - Physical Review X.pdf},
  journal = {Physical Review X},
  number = {2}
}

@article{wangBulkMetallicGlasses2004,
  title = {Bulk Metallic Glasses},
  author = {Wang, W.H. and Dong, C. and Shek, C.H.},
  year = {2004},
  month = jun,
  volume = {44},
  pages = {45--89},
  issn = {0927796X},
  doi = {10.1016/j.mser.2004.03.001},
  abstract = {Amorphous alloys were first developed over 40 years ago and found applications as magnetic core or reinforcement added to other materials. The scope of applications is limited due to the small thickness in the region of only tens of microns. The research effort in the past two decades, mainly pioneered by a Japanese- and a US-group of scientists, has substantially relaxed this size constrain. Some bulk metallic glasses can have tensile strength up to 3000 MPa with good corrosion resistance, reasonable toughness, low internal friction and good processability. Bulk metallic glasses are now being used in consumer electronic industries, sporting goods industries, etc. In this paper, the authors reviewed the recent development of new alloy systems of bulk metallic glasses. The properties and processing technologies relevant to the industrial applications of these alloys are also discussed here. The behaviors of bulk metallic glasses under extreme conditions such as high pressure and low temperature are especially addressed in this review. In order that the scope of applications can be broadened, the understanding of the glass-forming criteria is important for the design of new alloy systems and also the processing techniques.},
  file = {/Users/shyue/Zotero/storage/6878P6W4/2004 - Wang, Dong, Shek - Materials Science and Engineering R Reports.pdf},
  journal = {Materials Science and Engineering: R: Reports},
  keywords = {bulk metallic glass,crystallization,glass-forming ability,high pressure techniques},
  number = {2-3}
}

@article{wangCalculationsOxidationPotentials2006,
  title = {Calculations of {{Oxidation Potentials}} of {{Redox Shuttle Additives}} for {{Li}}-{{Ion Cells}}},
  author = {Wang, R. L. and Buhrmester, Claudia and Dahn, J. R.},
  year = {2006},
  volume = {153},
  pages = {A445--449},
  issn = {00134651},
  doi = {10.1149/1.2140613},
  file = {/Users/shyue/Zotero/storage/JV2FW2BT/2006 - Wang, Buhrmester, Dahn - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {2}
}

@article{wangChlorineDopedPerovskiteOxide2019,
  title = {Chlorine-{{Doped Perovskite Oxide}}: {{A Platinum}}-{{Free Cathode}} for {{Dye}}-{{Sensitized Solar Cells}}},
  shorttitle = {Chlorine-{{Doped Perovskite Oxide}}},
  author = {Wang, Wei and Tran, Richard and Qu, Jifa and Liu, Yu and Chen, Chi and Xu, Meigui and Chen, Yubo and Ong, Shyue Ping and Wang, Lianzhou and Zhou, Wei and Shao, Zongping},
  year = {2019},
  month = oct,
  volume = {11},
  pages = {35641--35652},
  issn = {1944-8244, 1944-8252},
  doi = {10.1021/acsami.9b07966},
  abstract = {Triiodide/iodide (I3-/I-) redox couple-mediated solar cells, batteries, and electrochromic devices require highly efficient and stable electrocatalysts for I3- reduction reaction (IRR) to overcome performance limitations, whereas the widely used platinum (Pt) cathode for IRR has limitations of high price and unfavorable durability. In this work, we present a halogen element (chlorine) doping strategy to design low-cost perovskite-type electrocatalysts with enhanced IRR activity and stability. The dye-sensitized solar cell (DSSC) assembled by the LaFeO2.965-{$\delta$}Cl0.035 cathode delivers an attractive power conversion efficiency (PCE) of 11.4\% with a remarkable PCE enhancement factor of 23\% compared with Pt, which is higher than most of the reported non-Pt DSSC cathodes.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/YQ7NEE59/Wang et al. - 2019 - Chlorine-Doped Perovskite Oxide A Platinum-Free C.pdf},
  journal = {ACS Applied Materials \& Interfaces},
  language = {en},
  number = {39}
}

@article{wangCombiningFastLiion2015,
  title = {Combining Fast {{Li}}-Ion Battery Cycling with Large Volumetric Energy Density: {{Grain}} Boundary Induced High Electronic and Ionic Conductivity in {{Li4Ti5O12}} Spheres of Densely Packed Nano Crystallites},
  author = {Wang, Chao and Wang, Shuan and He, Yan-Bing and Tang, Linkai and Han, Cuiping and Yang, Cheng and Wagemaker, Marnix and Li, Baohua and Yang, Quan-Hong and Kim, Jang-Kyo and Kang, Feiyu},
  year = {2015},
  volume = {c},
  pages = {150708162327002},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b02027},
  file = {/Users/shyue/Zotero/storage/ZQRSLKNZ/2015 - Wang et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{wangCompositeTitanateGraphite2010,
  title = {Composite {{Titanate}}\textendash{{Graphite Negative Electrode}} for {{Improved State}}-of-{{Charge Estimation}} of {{Lithium}}-{{Ion Batteries}}},
  author = {Wang, J. and Verbrugge, M. W. and Liu, P.},
  year = {2010},
  volume = {157},
  pages = {A185},
  issn = {00134651},
  doi = {10.1149/1.3268993},
  abstract = {Wehave constructed a negative-electrode material system that provides an abruptvoltage change near the end of discharge, providing a clearmarker for the voltage vs state of charge (SOC) relationship.Distinctive voltage features during the operation of a battery enablean accurate state estimation of the cell, and thus efficientenergy and power management as well as health assessment. Theapproach we have developed should be useful for lithium-ion batterieswith cell voltages remaining nearly constant over a large SOCrange such as cells constructed with graphite negative electrodes andiron phosphate positive electrodes. Specifically, we describe the incorporation ofa lithium titanate (LTO) material into a substantially graphitic negativeelectrode so as to provide a distinctive voltage change ata preselected SOC. A simple analytic procedure based on juxtaposingopen-circuit potential curves is shown to represent well the combinedsystem open-circuit potential, thereby confirming the efficacy of the approach.Fabricated full cells comprising lithium iron phosphate positive and carbonLTOnegative electrodes are used to demonstrate the effectiveness of theconcept in a battery. 2010 The Electrochemical Society},
  file = {/Users/shyue/Zotero/storage/YPTXWN9C/2010 - Wang, Verbrugge, Liu - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {2}
}

@article{wangComputationalEstimatesStability2006,
  title = {Computational Estimates of Stability of Redox Shuttle Additives for {{Li}}-Ion Cells},
  author = {Wang, R L and Dahn, J R},
  year = {2006},
  volume = {153},
  pages = {A1922----A1928},
  file = {/Users/shyue/Zotero/storage/BSZQER5N/2006 - Wang, Dahn - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society}
}

@article{wangDeformationinducedStructuralTransition2014,
  title = {Deformation-Induced Structural Transition in Body-Centred Cubic Molybdenum},
  author = {Wang, S. J. and Wang, H. and Du, K. and Zhang, W. and Sui, M. L. and Mao, S. X.},
  year = {2014},
  month = may,
  volume = {5},
  pages = {3433},
  issn = {2041-1723},
  doi = {10.1038/ncomms4433},
  file = {/Users/shyue/Zotero/storage/KAEZMTEW/Wang et al. - 2014 - Deformation-induced structural transition in body-.pdf},
  journal = {Nature Communications},
  language = {en},
  number = {1}
}

@article{wangDensityFunctionalTheoryExcitation1983,
  title = {Density-{{Functional Theory}} of {{Excitation Spectra}} of {{Semiconductors}}: {{Application}} to {{Si}}},
  author = {Wang, C. and Pickett, W.},
  year = {1983},
  month = aug,
  volume = {51},
  pages = {597--600},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.51.597},
  file = {/Users/shyue/Zotero/storage/KCW7CR6E/1983 - Wang, Pickett - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  keywords = {Underestimation of band gaps DFT},
  number = {7}
}

@article{wangDesigningMoleculesOptimizing2006,
  title = {Designing Molecules by Optimizing Potentials.},
  author = {Wang, Mingliang and Hu, Xiangqian and Beratan, David N and Yang, Weitao},
  year = {2006},
  month = mar,
  volume = {128},
  pages = {3228--32},
  issn = {0002-7863},
  doi = {10.1021/ja0572046},
  abstract = {The astronomical number of accessible discrete chemical structures makes rational molecular design extremely challenging. We formulate the design of molecules with specific tailored properties as performing a continuous optimization in the space of electron-nuclear attraction potentials. The optimization is facilitated by using a linear combination of atomic potentials (LCAP), a general framework that creates a continuous property landscape from an otherwise unlinked set of discrete molecular-property values. A demonstration of this approach is given for the optimization of molecular electronic polarizability and hyperpolarizability. We show that the optimal structures can be determined without enumerating and separately evaluating the characteristics of the combinatorial number of possible structures, a process that would be much slower. The LCAP approach may be used with quantum or classical Hamiltonians, suggesting possible applications to drug design and new materials discovery.},
  file = {/Users/shyue/Zotero/storage/IJMASR7Y/2006 - Wang et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {10},
  pmid = {16522103}
}

@article{wangDesignPrinciplesSolidstate2015,
  title = {Design Principles for Solid-State Lithium Superionic Conductors},
  author = {Wang, Yan and Richards, William Davidson and Ong, Shyue Ping and Miara, Lincoln J. and Kim, Jae Chul and Mo, Yifei and Ceder, Gerbrand},
  year = {2015},
  month = aug,
  volume = {14},
  pages = {1026--1031},
  issn = {1476-1122},
  doi = {10.1038/nmat4369},
  abstract = {Lithium solid electrolytes can potentially address two key limitations of the organic electrolytes used in today's lithium-ion batteries, namely, their flammability and limited electrochemical stability. However, achieving a Li+ conductivity in the solid state comparable to existing liquid electrolytes (\textbackslash textgreater1 mS cm-1) is particularly challenging. In this work, we reveal a fundamental relationship between anion packing and ionic transport in fast Li-conducting materials and expose the desirable structural attributes of good Li-ion conductors. We find that an underlying body-centred cubic-like anion framework, which allows direct Li hops between adjacent tetrahedral sites, is most desirable for achieving high ionic conductivity, and that indeed this anion arrangement is present in several known fast Li-conducting materials and other fast ion conductors. These findings provide important insight towards the understanding of ionic transport in Li-ion conductors and serve as design principles for future discovery and design of improved electrolytes for Li-ion batteries.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/89PVBLMQ/2015 - Wang et al. - Nature Materials.pdf},
  journal = {Nature Materials},
  number = {10}
}

@article{wangDownConversionNitrideMaterials2018,
  title = {Down-{{Conversion Nitride Materials}} for {{Solid State Lighting}}: {{Recent Advances}} and {{Perspectives}}},
  author = {Wang, Le and Xie, Rong-jun and Suehiro, Takayuki and Takeda, Takashi and Hirosaki, Naoto},
  year = {2018},
  month = feb,
  volume = {118},
  pages = {1951--2009},
  issn = {0009-2665},
  doi = {10.1021/acs.chemrev.7b00284},
  file = {/Users/shyue/Zotero/storage/3JU8R7M5/2018 - Wang et al. - Chemical Reviews.pdf},
  journal = {Chemical Reviews},
  number = {4}
}

@article{wangEffectSynthesisConditions2013,
  title = {Effect of {{Synthesis Conditions}} on the {{First Charge}} and {{Reversible Capacities}} of {{Lithium}}-{{Rich Layered Oxide Cathodes}}},
  author = {Wang, Chih-chieh and Jarvis, Karalee A and Ferreira, Paulo J and Manthiram, Arumugam},
  year = {2013},
  month = aug,
  volume = {25},
  pages = {3267--3275},
  issn = {0897-4756},
  doi = {10.1021/cm402181f},
  file = {/Users/shyue/Zotero/storage/NEJHZ7FZ/2013 - Wang et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {crystal chemistry,electron microscopy,layered oxide cathodes,lithium-ion batteries,synthesis},
  number = {15}
}

@article{wangElasticPropertiesNew2014,
  title = {Elastic {{Properties}} of {{New Solid State Electrolyte Material Li}} 10 {{GeP}} 2 {{S}} 12 : {{A Study}} from {{First}}-{{Principles Calculations}}},
  author = {Wang, Z Q and Wu, M S and Liu, G and Lei, X L and Xu, B and Ouyang, C Y},
  year = {2014},
  volume = {9},
  pages = {562--568},
  file = {/Users/shyue/Zotero/storage/JDIENJ79/2014 - Wang et al. - Int. J. Electrochem. Sci.,.pdf},
  journal = {Int. J. Electrochem. Sci.,},
  keywords = {elastic properties,first principles calculations,li 10 gep 2,lithium ion batteries,s 12}
}

@article{wangElectronicStructureDescriptor2016,
  title = {Electronic {{Structure Descriptor}} for the {{Discovery}} of {{Narrow}}-{{Band Red}}-{{Emitting Phosphors}}},
  author = {Wang, Zhenbin and Chu, Iek-Heng and Zhou, Fei and Ong, Shyue Ping},
  year = {2016},
  month = jun,
  volume = {28},
  pages = {4024--4031},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b01496},
  abstract = {Narrow-band red-emitting phosphors are a critical component in phosphor-converted light-emitting diodes for highly efficient illumination-grade lighting. In this work, we report the discovery of a quantitative descriptor for narrow-band Eu2+-activated emission identified through a comparison of the electronic structure of known narrow-band and broad-band phosphors. We find that a narrow emission bandwidth is characterized by a large splitting of more than 0.1 eV between the two highest Eu2+ 4f7 bands. By incorporating this descriptor in a high throughput first principles screening of 2,259 nitride compounds, we identify five promising new nitride hosts for Eu2+-activated red-emitting phosphors that are predicted to exhibit good chemical stability, thermal quenching resistance and quantum efficiency, as well as narrow-band emission. Our findings provide important insights into the emission characteristics of rare-earth activators in phosphor hosts, and a general strategy to the discovery of phosphors with a desired emission peak and bandwidth.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/6LPNWE38/2016 - Wang et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {corresponding},
  number = {11}
}

@article{wangElucidatingStructureComposition2016,
  title = {Elucidating {{Structure}}\textendash{{Composition}}\textendash{{Property Relationships}} of the {$\beta$}-{{SiAlON}}:{{Eu2}}+ {{Phosphor}}},
  author = {Wang, Zhenbin and Ye, Weike and Chu, Iek-Heng and Ong, Shyue Ping},
  year = {2016},
  volume = {28},
  pages = {8622--8630},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b03555},
  abstract = {In this work, we performed a systematic inves-tigation of structure-composition-property relationships in Eu 2+ -activated {$\beta$}-SiAlON, one of the most promising narrow-band green phosphors for high-power light-emitting diodes and liquid crystal display backlighting with wide color gamut. Using first-principles calculations, we identified and confirmed various chemical rules for Si-Al, O-N, and Eu activator ordering within the {$\beta$}-SiAlON structure. Through the construction of energetically favorable models based on these chemical rules, we studied the effect of oxygen content and Eu 2+ activator concentrations on the local EuN 9 activator environment, and its impact on important photoluminescence properties such as emission peak position (using the band gap as a proxy), bandwidth, and thermal quenching resistance. Increasing oxygen content is shown to lead to an increase in Eu-N bond lengths and distortion of the EuN 9 coordination polyhedron, modifying the crystal field environment of the Eu 2+ activator, and resulting in red-shifting and broadening of the emission. We also show that the calculated excited band structure of {$\beta$}-SiAlON exhibits a large gap between the 5d levels and the conduction band of the host, indicating a large barrier toward thermal ionization (\textbackslash textgreater0.5 eV) and, hence, excellent thermal quenching stability. Based on these insights, we discuss potential strategies for further composition optimization of {$\beta$}-SiAlON.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/TNMRK4BV/2016 - Wang et al. - Chemistry of Materials(5).pdf},
  journal = {Chemistry of Materials},
  keywords = {corresponding},
  number = {23}
}

@article{wangEnthalpyFormationLiNiO22004,
  title = {Enthalpy of Formation of {{LiNiO2}}, {{LiCoO2}} and Their Solid Solution, {{LiNi1}}-{{xCoxO2}}},
  author = {Wang, M and Navrotsky, A},
  year = {2004},
  month = jan,
  volume = {166},
  pages = {167--173},
  issn = {01672738},
  doi = {10.1016/j.ssi.2003.11.004},
  abstract = {LiCoO2, LiNiO2 and their solid solution, LiNi1 xCoxO2, are important cathode materials for lithium ion batteries. Samples in this system were synthesized by solid state reaction of Co3O4, NiO and Li2CO3 or LiOHH2O. Their lattice parameters were determined by Rietveld refinement. High temperature drop solution calorimetry in molten 3Na2O4MoO3 and 2PbOB2O3 solvents at 974 K was performed to determine the enthalpy of formation from the constituent oxides plus oxygen and the enthalpy of mixing in the solid solution series. There are approximately linear correlations between the lattice parameters, the enthalpy of formation from oxides (Li2O, NiO and CoO) plus O2 and the Co content in the compounds. The solid solution of LiCoO2 and LiNiO2 is almost ideal, showing a small positive enthalpy of mixing. The enthalpy of formation of LiCoO2 from oxides (Li2O, NiO and CoO) and oxygen at 298 K is 142.5F1.7 kJ/mol (from sodium molybdate calorimetry) or 140.2F2.3 kJ/mol (from lead borate calorimetry). That of LiNiO2 is 56.2F1.5 kJ/mol (from sodium molybdate calorimetry) or 53.4F1.7 kJ/mol (from lead borate calorimetry). The cobalt compound is thus significantly more stable than its nickel analogue. The phase assemblage LiCoO2, Li2O and CoO is seen at a lower oxygen pressure at constant temperature than the assemblage Co3O4/CoO, reflecting the stabilization of Co(III) in the ternary Li\textendash Co\textendash O system.},
  file = {/Users/shyue/Zotero/storage/IYIK3BQD/2004 - Wang, Navrotsky - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {enthalpy of formation,licoo 2,lini 1àx co x,linio 2,o 2},
  number = {1-2}
}

@article{wangFirstPrinciplesApproachStudying2007,
  title = {A {{First}}-{{Principles Approach}} to {{Studying}} the {{Thermal Stability}} of {{Oxide Cathode Materials}}},
  author = {Wang, L. and Maxisch, T. and Ceder, Gerbrand},
  year = {2007},
  month = feb,
  volume = {19},
  pages = {543--552},
  issn = {0897-4756},
  doi = {10.1021/cm0620943},
  abstract = {We present a new method for predicting the thermodynamics of thermal degradation of charged cathode materials for rechargeable Li batteries and demonstrate it on three cathode materials, LixNiO2, LixCoO2, and LixMn2O4. The decomposition of LixNiO2 is a two-step process: the first step is a kinetically controlled exothermic conversion in which the layered structure transforms to the stable spinel structure. The second step is an endothermic decomposition of the spinel into a rocksalt phase, accompanied by the loss of oxygen. The heat generation for the overall reaction from the layered to the rocksalt structure is exothermic when x \textbackslash textless 0.5 and endothermic when x \textbackslash textgreater 0.5. From the calculated phase diagram, a similar mechanism is expected for LixCoO2, but the high migration barrier for Co may inhibit the layered-to-spinel transformation and lead to decomposition into LiCoO2 and Co3O4. For the stable spinel LiMn2O4, high temperature is needed to provide enough thermodynamic driving force for its endothermic decomposition reaction. The fully charged {$\lambda$}-Mn2O4 transforms kinetically into the stable phase {$\beta$}-MnO2 first and then decomposes at elevated temperature into the lower-valence oxides, {$\alpha$}-Mn2O3 and Mn3O4. The calculated decomposition heat for the three systems is in good agreement with experiments. When present, the electrolyte can act as a sink for the oxygen released from the cathode. Although oxygen release from the cathode is generally endothermic, its combustion with the electrolyte leads to a highly exothermic reaction.},
  file = {/Users/shyue/Zotero/storage/8MWCY4ZZ/2007 - Wang, Maxisch, Ceder - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {3}
}

@article{wangFirstprinciplesStudySurface2007,
  title = {First-Principles Study of Surface Properties of {{LiFePO4}}: {{Surface}} Energy, Structure, {{Wulff}} Shape, and Surface Redox Potential},
  author = {Wang, L. and Zhou, F. and Meng, Y. and Ceder, G.},
  year = {2007},
  month = oct,
  volume = {76},
  pages = {1--11},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.76.165435},
  abstract = {Using first-principles calculations within the generalized gradient approximation GGA+U framework, we investigate several surface properties of olivine structure LiFePO4. Calculated surface energies and surface redox potentials are found to be very anisotropic. Low-energy surfaces are in the 1 0 0, 0 1 0, 0 1 1, 1 0 1, and 2 0 1 orientations of the orthorhombic structure. We find that the coordination loss of Fe atoms on the surface is energetically more unfavorable than for Li, and generally a low-energy surface has fewer Fe-O bonds affected by the surface cut. Conversely, undercoordinated Li on the surface are somehow beneficial to reduce the energy of a surface except for the twofold coordinated Li. With the calculated surface energies, we provide the thermodynamic equilibrium shape of the LiFePO4 crystal through a Wulff construction. The two low-energy surfaces 0 1 0 and 2 0 1 dominate in the Wulff shape and make up almost 85\% of the surface area. Similar calculations for FePO4 indicate a very low energy for the 0 1 0 surface of FePO4. This result suggests that surface chemistry can induce a change in the aspect ratio of the Wulff shape. Surface redox potentials for the extraction and insertion of Li from various surfaces are also investigated in this work. The Li redox potential for the 0 1 0 surface is calculated to be 2.95 V, which is significantly lower than the bulk value of 3.55 V. For several other surfaces the Li extraction potential is above the bulk potential. We also develop a simple model that can be used to predict surface energies based on the change in the coordination of Fe and Li.},
  file = {/Users/shyue/Zotero/storage/BEUUXUJI/2007 - Wang et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {16}
}

@article{wangGeneralMethodSynthesize2020,
  title = {A General Method to Synthesize and Sinter Bulk Ceramics in Seconds},
  author = {Wang, Chengwei and Ping, Weiwei and Bai, Qiang and Cui, Huachen and Hensleigh, Ryan and Wang, Ruiliu and Brozena, Alexandra H. and Xu, Zhenpeng and Dai, Jiaqi and Pei, Yong and Zheng, Chaolun and Pastel, Glenn and Gao, Jinlong and Wang, Xizheng and Wang, Howard and Zhao, Ji-Cheng and Yang, Bao and Zheng, Xiaoyu (Rayne) and Luo, Jian and Mo, Yifei and Dunn, Bruce and Hu, Liangbing},
  year = {2020},
  month = may,
  volume = {368},
  pages = {521--526},
  issn = {0036-8075, 1095-9203},
  doi = {10.1126/science.aaz7681},
  abstract = {Ceramics are an important class of materials with widespread applications because of their high thermal, mechanical, and chemical stability. Computational predictions based on first principles methods can be a valuable tool in accelerating materials discovery to develop improved ceramics. It is essential to experimentally confirm the material properties of such predictions. However, materials screening rates are limited by the long processing times and the poor compositional control from volatile element loss in conventional ceramic sintering techniques. To overcome these limitations, we developed an ultrafast high-temperature sintering (UHS) process for the fabrication of ceramic materials by radiative heating under an inert atmosphere. We provide several examples of the UHS process to demonstrate its potential utility and applications, including advancements in solid-state electrolytes, multicomponent structures, and high-throughput materials screening.},
  file = {/Users/shyue/Zotero/storage/Q4R2M7S2/Wang et al. - 2020 - A general method to synthesize and sinter bulk cer.pdf},
  journal = {Science},
  language = {en},
  number = {6490}
}

@article{wangGlassyLiMetal2020,
  title = {Glassy {{Li}} Metal Anode for High-Performance Rechargeable {{Li}} Batteries},
  author = {Wang, Xuefeng and Pawar, Gorakh and Li, Yejing and Ren, Xiaodi and Zhang, Minghao and Lu, Bingyu and Banerjee, Abhik and Liu, Ping and Dufek, Eric J. and Zhang, Ji-Guang and Xiao, Jie and Liu, Jun and Meng, Ying Shirley and Liaw, Boryann},
  year = {2020},
  month = jul,
  issn = {1476-1122, 1476-4660},
  doi = {10.1038/s41563-020-0729-1},
  file = {/Users/shyue/Zotero/storage/67D7PECN/Wang et al. - 2020 - Glassy Li metal anode for high-performance recharg.pdf},
  journal = {Nature Materials},
  language = {en}
}

@article{wangGroundstatePhaseDiagram2009,
  title = {Ground-State Phase Diagram of {{Na}}(x){{CoO}}(2): Correlation of {{Na}} Ordering with {{CoO}}(2) Stacking Sequences.},
  author = {Wang, Yanli and Ding, Yi and Ni, Jun},
  year = {2009},
  volume = {21},
  pages = {035401},
  issn = {0953-8984},
  doi = {10.1088/0953-8984/21/3/035401},
  abstract = {We have proposed a Hamiltonian that takes into account both Na-Na interactions and coupling between Na ions and CoO(2) layers. By a combination of the Monte Carlo and first-principles approaches, all the possible stacking sequences of CoO(2) layers together with the Na ordering have been obtained. In particular, an infinite series of ground states of Na ordering has been predicted in P3-Na(x)CoO(2). We have obtained the ground-state phase diagram with the variation of Na concentration, which explains well the complex variation of the CoO(2) stacking sequences. Our calculations show that the ordering of Na ions to minimize the Coulomb interaction is the main cause of the variation of the CoO(2) stacking sequences.},
  file = {/Users/shyue/Zotero/storage/8X58STPA/2009 - Wang, Ding, Ni - Journal of physics. Condensed matter an Institute of Physics journal.pdf;/Users/shyue/Zotero/storage/RIMI2Q9Q/2009 - Wang, Ding, Ni - Journal of physics. Condensed matter an Institute of Physics journal(2).pdf},
  journal = {Journal of physics. Condensed matter : an Institute of Physics journal},
  number = {3},
  pmid = {21817278}
}

@article{wangGroundStateStructure2007,
  title = {Ground State Structure of Sodium Ions in {{NaxCoO2}}: {{A}} Combined {{Monte Carlo}} and First-Principles Approach},
  author = {Wang, Yanli and Ni, Jun},
  year = {2007},
  month = sep,
  volume = {76},
  pages = {1--5},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.76.094101},
  abstract = {We have determined the ground state structures of sodium ions in NaxCoO2 by a combination of the Monte Carlo method and the first-principles method. We predict the ground state structures at x=1/4, 1/3, 1/2, 3/5, 5/7, 3/4, and 13/ 16. Our results on the stable phases explain well the experimental structures. At high concentration, the phase at x=13/16 is found to be one state belonging to an infinite series of ground states of two interpenetrating triangular sublattices in the interaction parameter space.},
  file = {/Users/shyue/Zotero/storage/3TZL6T9D/2007 - Wang, Ni - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {9}
}

@article{wangHighEntropyOxides2019,
  title = {High Entropy Oxides as Anode Material for {{Li}}-Ion Battery Applications: {{A}} Practical Approach},
  shorttitle = {High Entropy Oxides as Anode Material for {{Li}}-Ion Battery Applications},
  author = {Wang, Qingsong and Sarkar, Abhishek and Li, Zhenyou and Lu, Yang and Velasco, Leonardo and Bhattacharya, Subramshu S. and Brezesinski, Torsten and Hahn, Horst and Breitung, Ben},
  year = {2019},
  month = mar,
  volume = {100},
  pages = {121--125},
  issn = {13882481},
  doi = {10.1016/j.elecom.2019.02.001},
  abstract = {Owing to their robust Li-ion storage properties induced by the entropy stabilization effect, transition-metalbased high entropy oxides are considered promising electrode materials for use in Li-ion batteries. In this work, full-cells comprising (Co0.2Cu0.2Mg0.2Ni0.2Zn0.2)O anode and LiNi1/3Co1/3Mn1/3O2 cathode were assembled to explore their potential for practical applications. The cycling performance was studied by different electrochemical experiments. The cells were found to deliver an initial specific discharge capacity of 446 mAh g-1, which was maintained at 300 and 256 mAh g-1 after 50 and 100 cycles, respectively, and they showed stable cyclability even at specific currents of 1.6 A g-1. More importantly, high specific energy and power densities of about 240 Wh kg-1 and 320 W kg-1 were achieved. Additionally, pouch cells of total capacity 2.5 mAh were built and successfully employed as a power source.},
  file = {/Users/shyue/Zotero/storage/AUPS9G5B/Wang et al. - 2019 - High entropy oxides as anode material for Li-ion b.pdf},
  journal = {Electrochemistry Communications},
  language = {en}
}

@article{wangHighIonicConductivity2012,
  title = {High {{Ionic Conductivity Lithium Garnet Oxides}} of {{Li7}}-{{xLa3Zr2}}-{{xTaxO12 Compositions}}},
  author = {Wang, Yuxing and Lai, Wei},
  year = {2012},
  volume = {15},
  pages = {A68},
  issn = {10990062},
  doi = {10.1149/2.024205esl},
  abstract = {Lithium garnet oxides of the composition series Li7-xLa3Zr2-xTaxO12 (x = 0-2) were synthesized by the solid state reaction and characterized by the powder X-ray diffraction and the impedance spectroscopy. Single cubic phases were obtained between x = 0.2 and 2, while the end-member Li7La3Zr2O12 exhibited a tetragonal phase. The lattice parameters of the cubic series followed the Vegard's law. The maximum bulk (9.6 \texttimes{} 10-4 S/cm) and total (6.9 \texttimes{} 10-4 S/cm) conductivities were achieved at x = 0.3 and x = 0.2, respectively at room temperature. Electrochemical tests with a hybrid solid|liquid electrolyte configuration were performed to evaluate the electrochemical performance of the solid electrolytes.},
  journal = {Electrochemical and Solid-State Letters},
  number = {5}
}

@article{wangHighVoltageLiNiTextlesssub2017,
  title = {High-{{Voltage LiNi}} \textbackslash textlesssub\textbackslash textgreater0.45\textbackslash textless/Sub\textbackslash textgreater {{Cr}} \textbackslash textlesssub\textbackslash textgreater0.1\textbackslash textless/Sub\textbackslash textgreater {{Mn}} \textbackslash textlesssub\textbackslash textgreater1.45\textbackslash textless/Sub\textbackslash textgreater {{O}} \textbackslash textlesssub\textbackslash textgreater4\textbackslash textless/Sub\textbackslash textgreater {{Cathode}} with {{Superlong Cycle Performance}} for {{Wide Temperature Lithium}}-{{Ion Batteries}}},
  author = {Wang, Jiang and Nie, Ping and Xu, Guiyin and Jiang, Jiangmin and Wu, Yuting and Fu, Ruirui and Dou, Hui and Zhang, Xiaogang},
  year = {2017},
  volume = {1704808},
  pages = {1704808},
  issn = {1616301X},
  doi = {10.1002/adfm.201704808},
  file = {/Users/shyue/Zotero/storage/ABVQ45WX/2017 - Wang et al. - Advanced Functional Materials.pdf},
  journal = {Advanced Functional Materials}
}

@article{wangImprovingElectrochemicalActivity2010,
  title = {Improving the {{Electrochemical Activity}} of {{LiMnPO}}[Sub 4] {{Via Mn}}-{{Site Substitution}}},
  shorttitle = {J. {{Electrochem}}. {{Soc}}.},
  author = {Wang, Deyu and Ouyang, Chuying and Drezen, Thierry and Exnar, Ivan and Kay, Andreas and Kwon, Nam-Hee and Gouerec, Pascal and Miners, James H. and Wang, Mingkui and Gratzel, Michael},
  year = {2010},
  month = feb,
  volume = {157},
  pages = {A225--A229},
  abstract = {HPLSA report the modification of the electrochemical performance of lithiummanganese phosphate (LiMnPO4) via Mn-site bivalent substitution. Manganese (10\%) issubstituted with iron, nickel, magnesium, or zinc. These substituents areshown via an X-ray to form solid solutions. The choiceof substituent is demonstrated to have a strong influence onthe electrochemical performance. The optimum performance improvement was achieved when10\% of Fe is substituted. This is ascribed to asmaller crystallite and a higher electronic conductivity observed in thismaterial: Presumably Fe plays a role in hindering the crystallitegrowth and in increasing the carrier's transportation. Electronic structures werecalculated by density function theory to understand the different influencesof substitute cations. \textcopyright 2009 The Electrochemical Society},
  file = {/Users/shyue/Zotero/storage/CST3N33Q/2010 - Wang et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  keywords = {density functional theory,electrical conductivity,electrochemistry,electronic structure,lithium compounds,manganese compounds,secondary cells,solid solutions,stoichiometry},
  number = {2}
}

@article{wangInfraredSpectraStructure2009,
  title = {Infrared Spectra, Structure and Bonding in the {{LiO2}}, {{LiO2Li}}, {{LiO}} and {{Li2O}} Molecules in Solid Neon},
  author = {Wang, Xuefeng and Andrews, Lester},
  year = {2009},
  month = apr,
  volume = {107},
  pages = {739--748},
  issn = {0026-8976},
  doi = {10.1080/00268970802526583},
  file = {/Users/shyue/Zotero/storage/QQMGL4SQ/2009 - Wang, Andrews - Molecular Physics.pdf},
  journal = {Molecular Physics},
  keywords = {dft calculations,infrared spectra,ionic model,lithium superoxide,neon matrix},
  number = {8}
}

@article{wangInitioLatticeStability2004,
  title = {Ab Initio Lattice Stability in Comparison with {{CALPHAD}} Lattice Stability},
  author = {Wang, Y. and Curtarolo, S. and Jiang, C. and Arroyave, R. and Wang, T. and Ceder, G. and Chen, L. Q. and Liu, Z. K.},
  year = {2004},
  volume = {28},
  pages = {79--90},
  issn = {03645916},
  doi = {10.1016/j.calphad.2004.05.002},
  abstract = {A systematic first-principles calculation for the total energies of 78 pure elemental solids has been performed at zero Kelvin using the projector augmented-wave method within the generalized gradient approximation. The total energy differences, i.e. lattice stabilities, among the face-centered-cubic (fcc), body-centered-cubic (bcc), and hexagonal-close-packed (hcp) crystal structures are studied and compared with the Scientific Group Thermodata Europe (SGTE) database developed by the CALPHAD method. For non-transitional elements, favorable comparison is observed, while for the majority of transition elements, particularly the V, Cr, Mn, Fe, and Co group elements, significant discrepancies exist. The Bain/tetragonal distortion analysis between fcc and bcc structures shows that when one structure is stable, the other is unstable, and the higher the energy of the unstable structure, the larger the discrepancy. Through analysis of the alloying effect in binary systems, we conclude that the lattice stability of unstable structures obtained through extrapolation of first-principles calculations in binary systems is close to the SGTE lattice stability obtained by the CALPHAD method. \textcopyright{} 2004 Elsevier Ltd. All rights reserved.},
  file = {/Users/shyue/Zotero/storage/IPP6UKLE/2004 - Wang et al. - Calphad Computer Coupling of Phase Diagrams and Thermochemistry.pdf},
  journal = {Calphad: Computer Coupling of Phase Diagrams and Thermochemistry},
  number = {1}
}

@article{wangInitioStudySurface2008,
  title = {Ab {{Initio Study}} of the {{Surface Properties}} and {{Nanoscale Effects}} of {{LiMnPO}}[Sub 4]},
  author = {Wang, L. and Zhou, Fei and Ceder, Gerbrand},
  year = {2008},
  volume = {11},
  pages = {A94},
  issn = {10990062},
  doi = {10.1149/1.2901974},
  file = {/Users/shyue/Zotero/storage/JKRSTGT5/2008 - Wang, Zhou, Ceder - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {6}
}

@inproceedings{wangInvestigationLiNiPO4Cathode2010,
  title = {Investigation of {{LiNiPO4}} as a {{Cathode Material}} for {{Lithium Ion Battery}}},
  booktitle = {International {{Meeting}} on {{Lithium Batteries}} 2010},
  author = {Wang, Deyu and Xiao, Jie and Xu, Wu and Zhang, Ji-Guang},
  year = {2010}
}

@article{wangLithiumairBatteryPotential2010,
  title = {A Lithium-Air Battery with a Potential to Continuously Reduce {{O2}} from Air for Delivering Energy},
  author = {Wang, Yonggang and Zhou, Haoshen},
  year = {2010},
  month = jan,
  volume = {195},
  pages = {358--361},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2009.06.109},
  file = {/Users/shyue/Zotero/storage/I8JDSZPY/2010 - Wang, Zhou - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {lithium-air batteries},
  number = {1}
}

@article{wangLithiumairFuelCell2010,
  title = {A Lithium-Air Fuel Cell Using Copper to Catalyze Oxygen-Reduction Based on Copper-Corrosion Mechanism.},
  author = {Wang, Yonggang and Zhou, Haoshen},
  year = {2010},
  month = jul,
  pages = {6305--6307},
  issn = {1364-548X},
  doi = {10.1039/c0cc00074d},
  abstract = {The copper-catalyzed O(2) reduction in aqueous electrolyte and the Li-anode in organic electrolyte were united together by a ceramic Li-ions exchange film to form a lithium-air fuel cell. The achieved results demonstrate the cycle between Cu and Cu(2)O can be used to catalyze O(2) electrochemical reduction based on the copper-corrosion mechanism.},
  file = {/Users/shyue/Zotero/storage/9YRRV7XX/2010 - Wang, Zhou - Chemical communications (Cambridge, England).pdf},
  journal = {Chemical communications (Cambridge, England)},
  pmid = {20668776}
}

@article{wangLithiumIonConduction2020,
  title = {Lithium {{Ion Conduction}} in {{Cathode Coating Materials}} from {{On}}-the-{{Fly Machine Learning}}},
  author = {Wang, Chuhong and Aoyagi, Koutarou and Wisesa, Pandu and Mueller, Tim},
  year = {2020},
  month = apr,
  pages = {acs.chemmater.9b04663},
  issn = {0897-4756, 1520-5002},
  doi = {10.1021/acs.chemmater.9b04663},
  abstract = {The performance of solid-state lithium ion batteries can be improved through the use of interfacial coating materials, but computationally identifying materials with sufficiently high lithiumion conductivity can be challenging. Methods such as ab initio molecular dynamics that work well for superionic conductors can be prohibitively expensive when used on materials that conduct lithium ions less well but are still suitable for use as interfacial coatings. We demonstrate a way to address this problem using machine-learned interatomic potentials models in the form of moment tensor potentials. To prevent the potentials from significantly deviating from density functional theory calculations, we use molecular dynamics simulations coupled with on-the-fly machine learning. This approach increases the efficiency of the calculations by 7 orders of magnitude compared to purely ab initio molecular dynamics, significantly reducing the uncertainty in calculated migration energies and improving agreement with experimentally determined activation energies. Using this approach, we identify two particularly promising materials for use as coatings in batteries as well as several others that are candidates for doping-enhanced ionic conduction.},
  file = {/Users/shyue/Zotero/storage/3227F6N3/Wang et al. - 2020 - Lithium Ion Conduction in Cathode Coating Material.pdf},
  journal = {Chemistry of Materials},
  language = {en}
}

@article{wangLocalStructureDynamics2014,
  title = {Local {{Structure}} and {{Dynamics}} of {{Lithium Garnet Ionic Con}}-Ductors: {{A Model Material Li5La3Ta2O12}}},
  author = {Wang, Yuxing and Klenk, Matthew and Page, Katharine L and Lai, Wei},
  year = {2014},
  month = sep,
  volume = {12},
  pages = {140922113919003},
  issn = {0897-4756},
  doi = {10.1021/cm502133c},
  file = {/Users/shyue/Zotero/storage/2IN4RMVI/2014 - Wang et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{wangMatrixAssistedEnergyConversion2010,
  title = {Matrix-{{Assisted Energy Conversion}} in {{Nanostructured Piezoelectric Arrays}}.},
  author = {Wang, Xianying and Kim, Kanguk and Wang, Yinmin and Stadermann, Michael and Noy, Aleksandr and Hamza, Alex V and Yang, Junhe and Sirbuly, Donald J},
  year = {2010},
  month = nov,
  pages = {4901--4907},
  issn = {1530-6992},
  doi = {10.1021/nl102863c},
  abstract = {We demonstrate an organic/inorganic hybrid energy-harvesting platform, based on nanostructured piezolelectric arrays embedded in an environmental-responsive polymer matrix, which can self-generate electrical power by scavenging energy from the environment. A proof of principle device is designed, fabricated, and tested using vertically aligned ZnO nanowires and heat as the local energy source. The device layout takes advantage of the collective stretching motion of piezoelectric ZnO NWs, induced by the shape-change of the matrix polymer, to convert the thermal energy into direct current with output power densities of {$\sim$}20 nW/cm(2) at a heating temperature of {$\sim$}65 \textdegree C. The responsive nature of polymeric matrices to various stimuli makes this nanostructured piezoelectric architecture a highly versatile approach to scavenging energy from a multitude of environments including fluid-based and chemical-rich systems.},
  file = {/Users/shyue/Zotero/storage/RURS3SJ9/2010 - Wang et al. - Nano letters.pdf},
  journal = {Nano letters},
  keywords = {energy-conversion,hybrid nanogenerator,piezoelectric,seebeck effect,si,zno},
  pmid = {21062047}
}

@article{wangMiningUnexploredChemistries2018,
  title = {Mining {{Unexplored Chemistries}} for {{Phosphors}} for {{High}}-{{Color}}-{{Quality White}}-{{Light}}-{{Emitting Diodes}}},
  author = {Wang, Zhenbin and Ha, Jungmin and Kim, Yoon Hwa and Im, Won Bin and McKittrick, Joanna and Ong, Shyue Ping},
  year = {2018},
  month = may,
  volume = {2},
  pages = {914--926},
  issn = {25424351},
  doi = {10.1016/j.joule.2018.01.015},
  abstract = {There is a critical need for new earth-abundant phosphors to enable next-generation, highly efficient solid-state lighting. Here, we report the discovery of Sr2LiAlO4, the first known Sr-Li-Al-O quaternary crystal, via a carefully-targeted data-driven structure prediction and screening effort using density functional theory calculations. Sr2LiAlO4 is predicted and experimentally confirmed to be a thermodynamically and thermally stable phosphor host that can be excited with near-UV/blue sources. The Eu2+ and Ce3+-activated Sr2LiAlO4 phosphors exhibit broad emissions at max {$\sim$} 512 nm (green-yellow) and max {$\sim$} 434 nm (blue), respectively, with excellent thermal quenching resistance of \textbackslash textgreater 88\% intensity at 150 C. A prototype phosphor-converted white LED utilizing Sr2LiAlO4-based phosphors yields an excellent color rendering index exceeding 90. Sr2LiAlO4 therefore exhibits great potential for industrial applications in low-cost, high-color-quality WLEDs.},
  copyright = {All