text:
@article{phanidatharLiionSiteDisorder2017,
  title = {Li-Ion Site Disorder Driven Superionic Conductivity in Solid Electrolytes: A First-Principles Investigation of {$\beta$}-{{Li}} 3 {{PS}} 4},
  author = {Phani Dathar, Gopi Krishna and Balachandran, Janakiraman and Kent, Paul R. C. and Rondinone, Adam J. and Ganesh, P.},
  year = {2017},
  volume = {00},
  pages = {1--3},
  doi = {10.1039/C6TA07713G},
  abstract = {In this Review, we discuss the state-of-the-art understanding of non-precious transition metal oxides that catalyze the oxygen reduction and evolution reactions. Understanding and mastering the kinetics of oxygen electrocatalysis is instrumental to making use of photosynthesis, advancing solar fuels, fuel cells, electrolyzers, and metal-air batteries. We first present key insights, assumptions and limitations of well-known activity descriptors and reaction mechanisms in the past four decades. The turnover frequency of crystalline oxides as promising catalysts is also put into perspective with amorphous oxides and photosystem II. Particular attention is paid to electronic structure parameters that can potentially govern the adsorbate binding strength and thus provide simple rationales and design principles to predict new catalyst chemistries with enhanced activity. We share new perspective synthesizing mechanism and electronic descriptors developed from both molecular orbital and solid state band structure principles. We conclude with an outlook on the opportunities in future research within this rapidly developing field. Broader Context The formation of chemical bonds is an energy dense mode of storing energy. In both nature and technology, the electrochemical generation and consumption of fuels is one of the most efficient routes for energy usage. Solar and electrical energy can be stored in chemical bonds by splitting water or metal oxides to produce hydrogen and metal. These compounds can then be oxidized to produce energy when coupled to the reduction of oxygen. However, these device efficiencies are severely limited by the catalysis of oxygen electrochemical processes \textendash{} namely the oxygen reduction reaction and oxygen evolution reaction, which have slow kinetics. Non-precious transition metal oxides show promise as cost-effective substitutes for noble metals in commercially viable renewable energy storage and conversion devices. Furthermore, this class of materials has ben efitted from a wealth of spectroscopic and first-principles studies in the past few decades, providing the frameworks and theories needed to understand the electronic structure and design optimal catalysts. The incredibly diverse range of chemistries and physical properties that can be explored in oxide families afford numerous degrees of freedom for conducting systematic investigations relating intrinsic mat erial properties to catalytic performance. Here, we present background on the fundamental concepts in catalysis for the rational design of transition metal perovskite oxide catalysts for oxygen electrocatalysis and critically examine the current understanding a nd its impact on future directions of perovskite catalysts.},
  file = {/Users/shyue/Zotero/storage/L49J9QQU/2017 - Phani Dathar et al. - J. Mater. Chem. A.pdf},
  journal = {J. Mater. Chem. A}
}

@article{philipsenCohesiveEnergy3d1996,
  title = {Cohesive Energy of 3d Transition Metals: {{Density}} Functional Theory Atomic and Bulk Calculations},
  author = {Philipsen, P H T and Baerends, E J},
  year = {1996},
  volume = {54},
  pages = {5326--5333},
  issn = {1095-3795},
  doi = {10.1103/PhysRevB.54.5326},
  abstract = {We report generalized gradient approximation (GGA) cohesive energies for 3d metals. The problem of obtaining atomic reference energies in density-functional theory is considered. The effect of going to nonspherical atomic charge distributions is much larger at the GGA than at the local-density approximation (LDA) level, but allowing fractional occupations of 3d and 4s shells has negligible effect. When nonsphericity effects are taken into account in the atomic reference energies, the average absolute error of 0.3 eV in the GGA cohesive energies is much smaller than the LDA error of 1.3 eV. The working of the GGA is analyzed in terms of the cohesive energy density and the charge inhomogeneity division of the exchange energy. The low-gradient limit in the GGA functionals is not important as regions with charge inhomogeneity s\textbackslash textless0.2 have negligible contributions.},
  file = {/Users/shyue/Zotero/storage/GVLFXCE8/1996 - Philipsen, Baerends - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {8},
  pmid = {9986490}
}

@article{piaoAcetateReductionSynthesis2010,
  title = {Acetate Reduction Synthesis of {{Sr2Si5N8}}:{{Eu2}}+ Phosphor and Its Luminescence Properties},
  author = {Piao, Xianqing and Machida, Ken-ichi and Horikawa, Takashi and Yun, Bonggoo},
  year = {2010},
  month = jan,
  volume = {130},
  pages = {8--12},
  issn = {00222313},
  doi = {10.1016/j.jlumin.2009.03.008},
  abstract = {A novel synthesis method was developed for the efficient red phosphor, Eu2+-activated Sr2Si5N8, by employing the strontium acetate as both the reducing agent and strontium source. The phase purity of final product was strongly dependent on the heating rate of the precursors. Sr2Si5N8:Eu2+ (2 at\%) phosphor presented a broadband excitation spectrum in the range 300-500 nm, matching well with the blue emission (400/460 nm) of current InGaN light-emitting diodes (LEDs). The red emission peaking at 619 nm gave the relatively high (about 155\%) intensity compared with the Y3Al5O12 (YAG) (P46-Y3) standard phosphor. In addition, the saturated chromatic coordinates (0.638, 0.359) allowed it a promising candidate as a red phosphor in white LEDs application for illumination or display. ?? 2009.},
  journal = {Journal of Luminescence},
  number = {1}
}

@article{piaoPreparationCaAlSiN3Eu22007,
  title = {Preparation of {{CaAlSiN3}}:{{Eu2}}+ Phosphors by the Self-Propagating High-Temperature Synthesis and Their Luminescent Properties},
  author = {Piao, Xianqing and Machida, Ken-ichi and Horikawa, Takashi and Hanzawa, Hiromasa and Shimomura, Yasuo and Kijima, Naoto},
  year = {2007},
  month = sep,
  volume = {19},
  pages = {4592--4599},
  issn = {0897-4756},
  doi = {10.1021/cm070623c},
  abstract = {Divalent europium-doped nitride phosphors, Ca1-xEuxAlSiN3 (x = 0-0.2), were successfully prepared by the self-propagating high-temperature synthesis (SHS) by using Ca1-xEuxAlSi alloy powder as a precursor. The Rietveld refinement analysis was carried out on the CaAlSiN3 host lattice to elucidate the luminescence properties of dopant Eu2+ on the tetrahedrally coordinated site. For the Eu2+ doped samples, strong absorption peaking at about 460 nm was observed on the excitation spectra, which matched perfectly with the current blue light of InGaN/GaN light-emitting diodes (LEDs). The optimized sample, Ca0.98Eu0.02AlSiN3, gave the red emission peaking at 649 nm of which the intensity was competitive with the sample prepared from the metal nitride raw materials (Ca3N2, AlN, Si3N4, and EuN). The CIE chromaticity index (0.647, 0.347) with high color saturation indicated that it was a promising candidate as a red-emitting phosphor for the InGaN/GaN-based down-conversion white LEDs for general illumination or displays.},
  journal = {Chemistry of Materials},
  number = {18}
}

@book{pickettPseudopotentialMethodsCondensed2008,
  title = {Pseudopotential Methods in Condensed Matter Applications},
  author = {Pickett, WE},
  year = {2008},
  month = apr,
  volume = {117},
  doi = {10.1161/CIRCULATIONAHA.107.736785},
  abstract = {Extensive evidence is available that cardiovascular structure and function, along with other biological properties that span the range of organism size and speciation, scale with body size. Although appreciation of such factors is commonplace in pediatrics, cardiovascular measurements in the adult population, with similarly wide variation in body size, are rarely corrected for body size. In this review, we describe the critical role of body size measurements in cardiovascular medicine. Using examples, we illustrate the confounding effects of body size. Current cardiovascular scaling practices are reviewed, as are limitations and alternative relationships between body and cardiovascular dimensions. The experimental evidence, theoretical basis, and clinical application of scaling of various functional parameters are presented. Appropriately scaled parameters aid diagnostic and therapeutic decision making in specific disease states such as hypertrophic cardiomyopathy and congestive heart failure. Large-scale studies in clinical populations are needed to define normative relationships for this purpose. Lack of appropriate consideration of body size in the evaluation of cardiovascular structure and function may adversely affect recognition and treatment of cardiovascular disease states in the adult patient.},
  file = {/Users/shyue/Zotero/storage/VNU3YKYX/2008 - Pickett - Circulation.pdf},
  keywords = {Adult,Aged,Body Size,Cardiomegaly,Cardiomegaly: pathology,Cardiomegaly: physiopathology,Cardiomyopathies,Cardiomyopathies: pathology,Cardiomyopathies: physiopathology,Female,Heart,Heart: physiology,Humans,Male,Myocardium,Myocardium: pathology,Severity of Illness Index},
  pmid = {18443249}
}

@article{pilaniaAcceleratingMaterialsProperty,
  title = {Accelerating Materials Property Predictions Using Machine Learning},
  author = {Pilania, Ghanshyam and Wang, Chenchen and Jiang, Xun and Rajasekaran, Sanguthevar and Ramprasad, Ramamurthy},
  doi = {10.1038/srep02810},
  abstract = {The materials discovery process can be significantly expedited and simplified if we can learn effectively from available knowledge and data. In the present contribution, we show that efficient and accurate prediction of a diverse set of properties of material systems is possible by employing machine (or statistical) learning methods trained on quantum mechanical computations in combination with the notions of chemical similarity. Using a family of one-dimensional chain systems, we present a general formalism that allows us to discover decision rules that establish a mapping between easily accessible attributes of a system and its properties. It is shown that fingerprints based on either chemo-structural (compositional and configurational information) or the electronic charge density distribution can be used to make ultra-fast, yet accurate, property predictions. Harnessing such learning paradigms extends recent efforts to systematically explore and mine vast chemical spaces, and can significantly accelerate the discovery of new application-specific materials.}
}

@article{pilaniaClassificationABO3Perovskite2015,
  title = {Classification of {{ABO3}} Perovskite Solids: {{A}} Machine Learning Study},
  author = {Pilania, G. and Balachandran, P. V. and Gubernatis, J. E. and Lookman, T.},
  year = {2015},
  volume = {71},
  pages = {507--513},
  issn = {20525206},
  doi = {10.1107/S2052520615013979},
  abstract = {We explored the use of machine learning methods for classifying whether a particular AB O 3 chemistry forms a perovskite or non-perovskite structured solid. Starting with three sets of feature pairs (the tolerance and octahedral factors, the A and B ionic radii relative to the radius of O, and the bond valence distances between the A and B ions from the O atoms), we used machine learning to create a hyper-dimensional partial dependency structure plot using all three feature pairs or any two of them. Doing so increased the accuracy of our predictions by 2\textendash 3 percentage points over using any one pair. We also included the Mendeleev numbers of the A and B atoms to this set of feature pairs. Doing this and using the capabilities of our machine learning algorithm, the gradient tree boosting classifier, enabled us to generate a new type of structure plot that has the simplicity of one based on using just the Mendeleev numbers, but with the added advantages of having a higher accuracy and providing a measure of likelihood of the predicted structure.},
  file = {/Users/shyue/Zotero/storage/VXPUCU32/2015 - Pilania et al. - Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials.pdf},
  journal = {Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials},
  keywords = {bond valence,gradient tree boosting classifier,machine learning study,perovskites}
}

@article{pilaniaMachineLearningBandgaps2016,
  title = {Machine Learning Bandgaps of Double Perovskites},
  author = {Pilania, G. and {Mannodi-Kanakkithodi}, A. and Uberuaga, B. P. and Ramprasad, R. and Gubernatis, J. E. and Lookman, T.},
  year = {2016},
  volume = {6},
  pages = {19375},
  issn = {2045-2322},
  doi = {10.1038/srep19375},
  abstract = {The ability to make rapid and accurate predictions on bandgaps of double perovskites is of much practical interest for a range of applications. While quantum mechanical computations for high-fidelity bandgaps are enormously computation-time intensive and thus impractical in high throughput studies, informatics-based statistical learning approaches can be a promising alternative. Here we demonstrate a systematic feature-engineering approach and a robust learning framework for efficient and accurate predictions of electronic bandgaps of double perovskites. After evaluating a set of more than 1.2 million features, we identify lowest occupied Kohn-Sham levels and elemental electronegativities of the constituent atomic species as the most crucial and relevant predictors. The developed models are validated and tested using the best practices of data science and further analyzed to rationalize their prediction performance.},
  journal = {Scientific Reports},
  number = {1},
  pmid = {26783247}
}

@article{pingThermalStabilitiesLithium2010,
  title = {Thermal {{Stabilities}} of {{Some Lithium Salts}} and {{Their Electrolyte Solutions With}} and {{Without Contact}} to a {{LiFePO}}[Sub 4] {{Electrode}}},
  shorttitle = {J. {{Electrochem}}. {{Soc}}.},
  author = {Ping, Ping and Wang, Qingsong and Sun, Jinhua and Xiang, Hongfa and Chen, Chunhua},
  year = {2010},
  month = nov,
  volume = {157},
  pages = {A1170--A1176},
  abstract = {Thermalstabilities of different lithium salts and the roles of thesalts on the thermal behaviors of their based electrolytes andelectrolyte\textendash LiFePO4 coexisting systems were analyzed by a C80 microcalorimeter inthis paper. For the salts lithium hexafluorophosphate (LiPF6), lithium tetrafluoroborate(LiBF4), lithium bis(trifluoromethylsulfonyl)imide (LiTFSI), and lithium bis(oxalate)borate (LiBOB), there isno exothermic behavior was detected. The mixture systems without lithiumsalts present relatively stable thermal behavior. The thermal stability ofsolvents is greatly reduced after the addition of lithium salt,especially for the LiPF6-based electrolyte. The special structure and compositionof LiBOB enable the LiBOB-based electrolyte to show excellent thermalstability. The thermal stability of the electrolyte\textendash LiFePO4 coexisting system ismainly determined by the electrolyte not by LiFePO4 and theLiBOB-based coexisting system shows better thermal characteristics. \textcopyright 2010 The Electrochemical Society},
  file = {/Users/shyue/Zotero/storage/VT37E4R4/2010 - Ping et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  keywords = {calorimeters,electrolytes,lithium compounds,organic compounds,secondary cells,thermal stability},
  number = {11}
}

@article{pinskyContinuousSymmetryMeasures1998,
  title = {Continuous {{Symmetry Measures}}. 5. {{The Classical Polyhedra}}},
  author = {Pinsky, Mark and Avnir, David},
  year = {1998},
  volume = {37},
  pages = {5575--5582},
  issn = {0020-1669},
  doi = {10.1021/ic9804925},
  abstract = {The continuous symmetry measures approach, designed to assess quantitatively the degree of any symmetry within any structure, is extended to the important class of the polyhedra. For this purpose, we developed a general methodology and a general computational tool, which identify the minimal distance of a given structure to a desired general shape with the same number of vertexes. Specifically, we employ this tool to evaluate quantitatively the degree of polyhedricity within distorted polyhedra, taking as examples the most central and abundant polyhedral structures in chemistry in general and in coordination chemistry in particular, namely the tetrahedron, the bipyramid, the octahedron, the cube, the icosahedron, and the dodecahedron. After describing the properties of the symmetry measurement tool, we show its application and versatility in a number of cases where the deviation from exact symmetry has been an issue, including z-axis Jahn-Teller type polyhedral distortions, tantalum hydride complexes, pentacoordinated zinc complexes, tetrahedral/octahedral Sn complexes, and icosahedrally distorted C(60)-fullerene anions.},
  file = {/Users/shyue/Zotero/storage/GXHQKFVG/1998 - Pinsky, Avnir - Inorganic Chemistry.pdf},
  journal = {Inorganic Chemistry},
  number = {3},
  pmid = {11670704}
}

@article{piperElucidatingNaturePseudo2013,
  title = {Elucidating the {{Nature}} of {{Pseudo Jahn}}\textendash{{Teller Distortions}} in {{Li}} x {{MnPO}} 4 : {{Combining Density Functional Theory}} with {{Soft}} and {{Hard X}}-Ray {{Spectroscopy}}},
  author = {Piper, L F J and Quackenbush, N F and Sallis, S and Scanlon, D O and Watson, G W and Nam, K.-W. and Yang, X.-Q. and Smith, K E and Omenya, F and Chernova, N A and Whittingham, M S},
  year = {2013},
  month = may,
  volume = {117},
  pages = {10383--10396},
  issn = {1932-7447},
  doi = {10.1021/jp3122374},
  abstract = {A combination of soft and hard synchrotron-based spectroscopy with firstprinciples density functional theory within the GGA + U framework is used to investigate the distortion of the Mn local environment of LixMnPO4 as a function of electrochemical delithiation (x = 1.0, 0.75, 0.5, 0.25) and its effect on the electron and hole polaron formation. Analysis of the soft X-ray absorption spectroscopy (XAS) of the Mn L3,2-edges confirmed the evolution from the Mn2+ to the Mn3+ charge state as a two-phase reaction upon delithiation; the corresponding Mn K-edge extended X-ray fine structure measurements clearly revealed a splitting of the Mn-O nearest-neighbor distances with increasing Mn3+ character. In addition, the O K-edge absorption and emission spectra confirmed the corresponding orbital lifting of degeneracy accompanying the distortion of the MnO6 octahedra in the Mn3+ state. Our GGA + U calculations show that the distortion is not a strict Jahn-Teller distortion but is instead a preferential elongation of two of the equatorial Mn-O bonds (edge-sharing with the PO4), which results in a Mn-O-P induction driven hybridization of the unoccupied states (i.e., a pseudo Jahn-Teller distortion). Excellent agreement between the calculated electronic structure and our soft X-ray measurements of the electrochemically delithiated LixMnPO4 nanoparticles verifies the link between the preferential structural distortion and the resultant hybridization of the unoccupied 3d dxz and dx2-y2 orbitals. Our analysis of the corresponding calculated electron and hole polaron supports claims that the elongation of the equatorial bonds (edge-sharing with the PO4) in the Mn3+ charge state (i.e., the pseudo Jahn-Teller distortion) is responsible for increasing the activation energy for polaron migration and the formation energy of the electron (hole) lithium ion (vacancy) complex of the Mn olivine compared to the Fe olivine.},
  file = {/Users/shyue/Zotero/storage/27QAKP8U/2013 - Piper et al. - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C},
  number = {20}
}

@article{pisanaBreakdownAdiabaticBorn2007,
  title = {Breakdown of the Adiabatic {{Born}}\textendash{{Oppenheimer}} Approximation in Graphene},
  author = {Pisana, Simone and Lazzeri, Michele and Casiraghi, Cinzia and Novoselov, Kostya S. and Geim, A. K. and Ferrari, Andrea C. and Mauri, Francesco},
  year = {2007},
  month = mar,
  volume = {6},
  pages = {198--201},
  issn = {1476-4660},
  doi = {10.1038/nmat1846},
  abstract = {The adiabatic Born\textendash Oppenheimer approximation (ABO) has been the standard ansatz to describe the interaction between electrons and nuclei since the early days of quantum mechanics1,2. ABO assumes that the lighter electrons adjust adiabatically to the motion of the heavier nuclei, remaining at any time in their instantaneous ground state. ABO is well justified when the energy gap between ground and excited electronic states is larger than the energy scale of the nuclear motion. In metals, the gap is zero and phenomena beyond ABO (such as phonon-mediated superconductivity or phonon-induced renormalization of the electronic properties) occur3. The use of ABO to describe lattice motion in metals is, therefore, questionable4,5. In spite of this, ABO has proved effective for the accurate determination of chemical reactions6, molecular dynamics7,8 and phonon frequencies9,10,11 in a wide range of metallic systems. Here, we show that ABO fails in graphene. Graphene, recently discovered in the free state12,13, is a zero-bandgap semiconductor14 that becomes a metal if the Fermi energy is tuned applying a gate voltage13,15, Vg. This induces a stiffening of the Raman G peak that cannot be described within ABO.},
  copyright = {2007 Nature Publishing Group},
  file = {/Users/shyue/Zotero/storage/Q8QWV6UT/Pisana et al. - 2007 - Breakdown of the adiabatic Born–Oppenheimer approx.pdf;/Users/shyue/Zotero/storage/C45MP5ZP/nmat1846.html},
  journal = {Nature Materials},
  language = {en},
  number = {3}
}

@article{plashnitsaPerformanceNASICONSymmetric2010,
  title = {Performance of {{NASICON Symmetric Cell}} with {{Ionic Liquid Electrolyte}}},
  author = {Plashnitsa, Larisa S. and Kobayashi, Eiji and Noguchi, Yoshinori and Okada, Shigeto and Yamaki, Jin-ichi},
  year = {2010},
  volume = {157},
  pages = {A536},
  issn = {00134651},
  doi = {10.1149/1.3298903},
  abstract = {To improve the thermal stability of lithium- and sodium-ion batteries, the room-temperature molten salts LiBF4/1-ethyl-3-methyl imidazolium tetrafluoroborate EMIBF4 and NaBF4/EMIBF4 were used as ionic liquid IL electrolytes instead of flammable carbonate-type organic electrolyte solvents. To avoid cathodic decomposition of the IL electrolytes, a symmetric cell configuration with Na Superionic CONductor NASICON-type A3V2PO43 where A is Li or Na as both cathode and anode was tried in a coin-type cell type 2320. As a result, both the polyanionic-based Li3V2PO43 LVP as well as Na3V2PO43 NVP symmetric cells using organic electrolytes were found to operate as secondary batteries and exhibited satisfactory electrochemical performances. The substitution of the organic electrolytes by the appropriate IL electrolytes in both cases resulted in the reduction in the first discharge capacities. However, the IL-based cells revealed better cyclability and a more stable behavior at elevated temperatures. The obtained electrochemical behavior of the symmetric cells was confirmed by the complex impedance measurements at 25 and 80\textdegree C. In addition, the thermal stability of LVP and NVP with the IL electrolytes was also examined.},
  file = {/Users/shyue/Zotero/storage/TXFWH9YE/2010 - Plashnitsa et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {4}
}

@article{plavsNovelGraphDistance2010,
  title = {Novel {{Graph Distance Matrix}}},
  author = {Plavs, Dejan and Randic, Milan},
  year = {2010},
  pages = {1--10},
  doi = {10.1002/jcc},
  file = {/Users/shyue/Zotero/storage/MVHWLKMJ/2010 - Plavs, Randic - Journal of Computational Chemistry.pdf},
  journal = {Journal of Computational Chemistry},
  keywords = {chemical graph theory,distance matrix,distance-adjacency matrix,graph theory,index,natural distance matrix,the connectivity}
}

@article{plichtaRechargeableLiAlLi1994,
  title = {The {{Rechargeable LiAl}}/{{Li}}[Sub 3.6]{{Ge}}[Sub 0.6]{{V}}[Sub 0.4]{{O}}[Sub 4]/{{TiS}}[Sub 2] {{High Temperature Solid}}-{{State Cell}}},
  shorttitle = {J. {{Electrochem}}. {{Soc}}.},
  author = {Plichta, E. J. and Behl, W. K. and Chang, W. H. S. and Schleich, D. M.},
  year = {1994},
  month = jun,
  volume = {141},
  pages = {1418--1421},
  abstract = {Anall solid-state high temperature cell is described using a solidsolution of lithium germanium oxide (Li4GeO4) andlithium vanadium oxide (Li3VO4)with a general formula, Li3.6Ge0.6V0.4O4, as the lithium ion conductingsolid electrolyte. Thecyclic voltammetric experiments with the solid electrolyte exhibitedthe reversible deposition of lithium metal at platinumand gold workingelectrodes at potentials below ca. 0.5 V vs. the lithium-aluminumreference and showed the solidelectrolyte to be electrochemically stable towardany oxidation up to a potential of ca. 4.5 Vvs. a lithium-aluminumreference electrode. The cells employed a lithium-aluminum alloyas the anode and a chemical vapor deposited thin filmoftitanium disulfide as the cathode, and exhibited an open-circuit potentialof ca. 2.1 V at 300\textdegree C. The cells exhibitedexcellent highrate capabilities and were discharged at current densities up to100 mA/cm2. \textcopyright 1994 The Electrochemical Society, Inc.},
  file = {/Users/shyue/Zotero/storage/BJXKBQNQ/1994 - Plichta et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  keywords = {electric properties,electrochemical electrodes,electrochemistry,life testing,secondary cells,solid electrolytes},
  number = {6}
}

@article{plimptonFastParallelAlgorithms1995,
  title = {Fast {{Parallel Algorithms}} for {{Short}}-{{Range Molecular Dynamics}}},
  author = {Plimpton, Steve},
  year = {1995},
  volume = {117},
  pages = {1--19},
  issn = {0021-9991},
  doi = {DOI: 10.1006/jcph.1995.1039},
  abstract = {Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently\textendash those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers\textendash the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90\% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.},
  journal = {J. Comp. Phys.},
  number = {1}
}

@article{poLithiumLocationNASICONtype1999,
  title = {Lithium Location in {{NASICON}}-Type {{Li}} 1 Conductors by Neutron},
  author = {Po, I Triclinic and Catti, Michele and Stramare, Sonia and Ibberson, Richard},
  year = {1999},
  volume = {123},
  pages = {173--180},
  abstract = {High-resolution powder neutron diffraction data have been collected at room temperature on the triclinic a9 phase of LiZr (PO ) (HRPD, ISIS Facility, U.K.). Rietveld refinement analysis (space group C1\textasciimacron; Z54; a515.0718(2), b5 2 43 8.8556(1), c59.1234(1) A\textdegree{} , a 589.660(1), b 5123.912(1), g 590.429(1)8) and Fourier difference maps have revealed the presence of monoclinic pseudo-symmetry 2x, y, 1/22z for all atoms but lithium, which is disordered over two sites Li1 and Li2 with occupancies 0.71(3) and 0.29(3), respectively. The final agreement indexes are R 50.0672, wR 50.0919, p p 2 R(F )50.0603 for 92 refined parameters. Both Li1 and Li2 are in distorted tetrahedral coordinations, with kLi\textendash Ol52.09 and 2.18 A\textdegree{} , respectively. Pairs of centrosymmetrical Li1 sites are located within half of the available M9 holes of the NASICON structure, which are split into two independent sets by triclinic breaking of symmetry. This accounts for the lower conductivity of the triclinic phase.},
  file = {/Users/shyue/Zotero/storage/358TFP3F/1999 - Po et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {12,3,50,61,gz,ks,lithium conductors,lizr 2,nasicon,neutron diffraction,pacs,po 4}
}

@article{pollockAlloyDesignAircraft2016,
  title = {Alloy Design for Aircraft Engines},
  author = {Pollock, Tresa M.},
  year = {2016},
  month = jul,
  volume = {15},
  pages = {809--815},
  issn = {1476-1122},
  doi = {10.1038/nmat4709},
  file = {/Users/shyue/Zotero/storage/8Z9EZXAJ/2016 - Pollock - Nature Materials.pdf},
  journal = {Nature Materials},
  number = {8}
}

@article{polmanPhotonicDesignPrinciples2012,
  title = {Photonic Design Principles for Ultrahigh-Efficiency Photovoltaics.},
  author = {Polman, Albert and a Atwater, Harry},
  year = {2012},
  month = mar,
  volume = {11},
  pages = {174--7},
  issn = {1476-1122},
  doi = {10.1038/nmat3263},
  file = {/Users/shyue/Zotero/storage/ARAH7B6A/2012 - Polman, Atwater - Nature materials.pdf},
  journal = {Nature materials},
  keywords = {Nanostructures,Nanostructures: chemistry,Photons,Silicon,Silicon: chemistry},
  number = {3},
  pmid = {22349847}
}

@article{polmanPhotovoltaicMaterialsPresent2016,
  title = {Photovoltaic Materials \textendash{} Present Efficiencies and Future Challenges},
  author = {Polman, Albert and Knight, Mark and Garnett, Erik C and Ehrler, Bruno and Sinke, Wim C},
  year = {2016},
  volume = {352},
  pages = {307},
  issn = {0036-8075},
  doi = {10.1126/science.aad4424},
  abstract = {The rate of development and deployment of large-scale photovoltaic systems over recent years has been unprecedented. Because the cost of photovoltaic systems is only partly determined by the cost of the solar cells, efficiency is a key driver to reduce the cost of solar energy. There are several materials systems being explored to achieve high efficiency at low cost. Polman et al. comprehensively and systematically review the leading candidate materials, present the limitations of each system, and analyze how these limitations can be overcome and overall cell performance improved.},
  file = {/Users/shyue/Zotero/storage/LHJ65IL3/2016 - Polman et al. - Science.pdf},
  journal = {Science},
  pmid = {27081076}
}

@article{ponceUnderstandingThermalQuenching2016,
  title = {Understanding {{Thermal Quenching}} of {{Photoluminescence}} in {{Oxynitride Phosphors}} from {{First Principles}}},
  author = {Ponc{\'e}, Samuel and Jia, Yongchao and Giantomassi, Matteo and Mikami, Masayoshi and Gonze, Xavier},
  year = {2016},
  volume = {120},
  pages = {4040--4047},
  issn = {19327455},
  doi = {10.1021/acs.jpcc.5b12361},
  journal = {Journal of Physical Chemistry C},
  number = {7}
}

@article{ponrouchSearchOptimizedElectrolyte2012,
  title = {In Search of an Optimized Electrolyte for {{Na}}-Ion Batteries},
  author = {Ponrouch, Alexandre and Marchante, Elena and Courty, Matthieu and Tarascon, Jean-Marie and Palac{\'i}n, M. Rosa},
  year = {2012},
  volume = {5},
  pages = {8572},
  issn = {1754-5692},
  doi = {10.1039/c2ee22258b},
  abstract = {Electrolytes are essential for the proper functioning of any battery technology and the emerging Na-ion technology is no exception. Hence, a major focus in battery research is to identify the most proper formulation so as to minimize interface reactions and enhance both cell performances and safety aspects. In order to identify suitable electrolyte formulations for Na-ion chemistry we benchmarked various electrolytes containing diverse solvent mixtures (cyclic, acyclic carbonates, glymes,) and Na-based salts having either F-based or perchlorate anions and measured viscosity, ionic conductivity, and thermal and electrochemical stability. The binary EC:PC solvent mixture has emerged as the best solvent formulation and has been used to test the performance of Na/hard carbon cells with both NaClO4 and NaPF6 as dissolved salts. Hard carbon electrodes having reversible capacities of 200mAh/g with decent rate 15 capability and excellent capacity retention (\textbackslash textgreater 180 cycles) were demonstrated. Moreover, DSC heating curves demonstrated that fully sodiated hard carbon cycled in NaPF6-EC:PC exhibits the highest exothermic onset temperature and nearly the lowest enthalpy of reaction, thus making this electrolyte most attractive for the development of Na-ion batteries.},
  journal = {Energy \& Environmental Science},
  number = {9}
}

@article{pooleCohesiveEnergyAlkali1980,
  title = {Cohesive Energy of the Alkali Metals},
  author = {Poole, R. T.},
  year = {1980},
  volume = {48},
  pages = {536},
  issn = {00029505},
  doi = {10.1119/1.12056},
  file = {/Users/shyue/Zotero/storage/HVEQZIKU/1980 - Poole - American Journal of Physics.pdf},
  journal = {American Journal of Physics},
  language = {en},
  number = {7}
}

@article{popleVariationalConfigurationInteraction1977,
  title = {Variational {{Configuration Interaction Methods}} and {{Comparison}} with {{Perturbation}}-{{Theory}}},
  author = {Pople, J A and Seeger, R and Krishnan, R},
  year = {1977},
  pages = {149--163},
  issn = {0020-7608},
  journal = {Int. J. Quantum Chem.}
}

@article{popoloLocalSemilocalDensity2007,
  title = {Local and Semilocal Density Functional Computations for Crystals of 1-Alkyl-3-Methyl-Imidazolium Salts},
  author = {P{\'o}polo, M G Del and Pinilla, C and Ballone, P},
  year = {2007},
  volume = {126},
  pages = {144705},
  doi = {10.1063/1.2715571},
  journal = {Journal of Chemical Physics}
}

@article{porosoffCatalyticReductionCO2016,
  title = {Catalytic Reduction of {{CO}} \textbackslash textlesssub\textbackslash textgreater2\textbackslash textless/Sub\textbackslash textgreater by {{H}} \textbackslash textlesssub\textbackslash textgreater2\textbackslash textless/Sub\textbackslash textgreater for Synthesis of {{CO}}, Methanol and Hydrocarbons: Challenges and Opportunities},
  author = {Porosoff, Marc D. and Yan, Binhang and Chen, Jingguang G.},
  year = {2016},
  volume = {9},
  pages = {62--73},
  issn = {1754-5692},
  doi = {10.1039/C5EE02657A},
  file = {/Users/shyue/Zotero/storage/6G4Q5KCI/2016 - Porosoff, Yan, Chen - Energy Environ. Sci.pdf},
  journal = {Energy Environ. Sci.},
  number = {1},
  pmid = {26584204}
}

@article{porzMechanismLithiumMetal2017,
  title = {Mechanism of {{Lithium Metal Penetration}} through {{Inorganic Solid Electrolytes}}},
  author = {Porz, Lukas and Swamy, Tushar and Sheldon, Brian W and Rettenwander, Daniel and Fr{\"o}mling, Till and Berendts, Stefan and Uecker, Reinhard and Carter, W Craig and Chiang, Yet-ming},
  year = {2017},
  volume = {1701003},
  pages = {1--12},
  issn = {16146832},
  doi = {10.1002/aenm.201701003},
  file = {/Users/shyue/Zotero/storage/Z5GAKXSF/2017 - Porz et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials},
  keywords = {critical current density,defects,dendrites,li-ion battery,solid electrolytes}
}

@article{potzePossibilityIntermediatespinGround1995,
  title = {Possibility for an Intermediate-Spin Ground State in the Charge-Transfer Material {{SrCoO3}}.},
  author = {Potze, Rh and Sawatzky, Ga and Abbate, M},
  year = {1995},
  month = may,
  volume = {51},
  pages = {11501--11506},
  issn = {0163-1829},
  abstract = {We discuss the possibility of an intermediate-spin ground state for a d' (d ) system. The intermediate-spin state is stabilized by the relative stability of the ligand hole state that it hybridizes with. Using atomic multiplet calculations we showed that an intermediate-spin ground state is possible for Co + (d') when the d I state dominates the ground state. From a comparison of the experimental Co 2p x-ray absorption spectroscopy spectrum with the calculated one we assume an intermediate-spin ground state for SrCo03. The intermediate-spin ground state is a highly symmetrical state with highspin Co d ions on each site. Each oxygen then contributes \textemdash hole which is antiferromagnetically coupled to both neighboring Co ions. In this way the itinerant oxygen holes couple the high-spin Co d ions ferromagnetically. With this model of oxygen holes that introduce ferromagnetic correlations we can also explain the spin-glass behavior for slightly doped LaCo03.},
  file = {/Users/shyue/Zotero/storage/UF5ABBJL/1995 - Potze, Sawatzky, Abbate - Physical review. B, Condensed matter.pdf},
  journal = {Physical review. B, Condensed matter},
  number = {17},
  pmid = {9977881}
}

@article{prandiniPhotorealisticModellingMetals2019,
  title = {Photorealistic Modelling of Metals from First Principles},
  author = {Prandini, Gianluca and Rignanese, Gian-Marco and Marzari, Nicola},
  year = {2019},
  month = jun,
  abstract = {The colours of metals have attracted the attention of humanity since ancient times, and coloured metals, in particular gold compounds, have been employed for tools and objects symbolizing the aesthetics of power. In this work we develop a comprehensive framework to obtain the reflectivity and colour of metals, and show that the trends in optical properties and the colours can be predicted by straightforward first-principles techniques based on standard approximations. We apply this to predict reflectivity and colour of several elemental metals and of different types of metallic compounds (intermetallics, solid solutions and heterogeneous alloys), considering mainly binary alloys based on noble metals. We validate the numerical approach through an extensive comparison with experimental data and the photorealistic rendering of known coloured metals.},
  archivePrefix = {arXiv},
  eprint = {1906.06942},
  eprinttype = {arxiv},
  file = {/Users/shyue/Zotero/storage/GBMLQFUT/Prandini et al. - 2019 - Photorealistic modelling of metals from first prin.pdf;/Users/shyue/Zotero/storage/EK2QAUNK/1906.html},
  journal = {arXiv:1906.06942 [cond-mat]},
  keywords = {Condensed Matter - Materials Science},
  primaryClass = {cond-mat}
}

@article{prandiniSIMPLECodeOptical2019,
  title = {{{SIMPLE}} Code: Optical Properties with Optimal Basis Functions},
  shorttitle = {{{SIMPLE}} Code},
  author = {Prandini, Gianluca and Galante, Mario and Marzari, Nicola and Umari, Paolo},
  year = {2019},
  month = jul,
  volume = {240},
  pages = {106--119},
  issn = {00104655},
  doi = {10.1016/j.cpc.2019.02.016},
  abstract = {We present SIMPLE, a code developed to calculate optical properties of metallic and insulating extended systems using the optimal basis method originally proposed by E. L. Shirley in 1996. Two different approaches for the evaluation of the complex dielectric function are implemented: (i) the independentparticle approximation considering both interband and intraband contributions for metals and (ii) the Bethe-Salpeter equation for insulators. Since, notably, the optimal basis set is systematically improvable, accurate results can be obtained at a strongly reduced computational cost. Moreover, the simplicity of the method allows for a straightforward use of the code; improvement of the optimal basis and thus the overall precision of the simulations is simply controlled by one (for metals) or two (for insulators) input thresholds. The code is extensively tested, in terms of verification and performance, on bulk silver for metals and on bulk silicon for insulators.},
  archivePrefix = {arXiv},
  eprint = {1901.03175},
  eprinttype = {arxiv},
  file = {/Users/shyue/Zotero/storage/EQUU9U4W/Prandini et al. - 2019 - SIMPLE code optical properties with optimal basis.pdf},
  journal = {Computer Physics Communications},
  keywords = {Condensed Matter - Materials Science,Physics - Computational Physics},
  language = {en}
}

@article{prendergastElectronicStructureLiquid2005,
  title = {The Electronic Structure of Liquid Water within Density-Functional Theory.},
  author = {Prendergast, David and Grossman, Jeffrey C and Galli, Giulia},
  year = {2005},
  month = jul,
  volume = {123},
  pages = {014501},
  issn = {0021-9606},
  doi = {10.1063/1.1940612},
  abstract = {In the last decade, computational studies of liquid water have mostly concentrated on ground-state properties. However, recent spectroscopic measurements have been used to infer the structure of water, and the interpretation of optical and x-ray spectra requires accurate theoretical models of excited electronic states, not only of the ground state. To this end, we investigate the electronic properties of water at ambient conditions using ab initio density-functional theory within the generalized gradient approximation (DFT/GGA), focusing on the unoccupied subspace of Kohn-Sham eigenstates. We generate long (250 ps) classical trajectories for large supercells, up to 256 molecules, from which uncorrelated configurations of water molecules are extracted for use in DFT/GGA calculations of the electronic structure. We find that the density of occupied states of this molecular liquid is well described with 32-molecule supercells using a single k point (k=0) to approximate integration over the first Brillouin zone. However, the description of the unoccupied electronic density of states (u-EDOS) is sensitive to finite size effects. Small, 32-molecule supercell calculations, using the Gamma-point approximation, yield a spuriously isolated state above the Fermi level. Nevertheless, the more accurate u-EDOS of large, 256-molecule supercells may be reproduced using smaller supercells and increased k-point sampling. This indicates that the electronic structure of molecular liquids such as water is relatively insensitive to the long-range disorder in the molecular structure. These results have important implications for efficiently increasing the accuracy of spectral calculations for water and other molecular liquids.},
  file = {/Users/shyue/Zotero/storage/4HCLYB4I/2005 - Prendergast, Grossman, Galli - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  language = {en},
  number = {1},
  pmid = {16035849}
}

@article{pribram-jonesDFTTheoryFull2015,
  title = {{{DFT}}: {{A Theory Full}} of {{Holes}}?},
  shorttitle = {{{DFT}}},
  author = {{Pribram-Jones}, Aurora and Gross, David A. and Burke, Kieron},
  year = {2015},
  month = apr,
  volume = {66},
  pages = {283--304},
  issn = {0066-426X, 1545-1593},
  doi = {10.1146/annurev-physchem-040214-121420},
  abstract = {This article is a rough, quirky overview of both the history and present state of the art of density functional theory. The field is so huge that no attempt to be comprehensive is made. We focus on the underlying exact theory, the origin of approximations, and the tension between empirical and nonempirical approaches. Many ideas are illustrated on the exchange energy and hole. Features unique to this article include how approximations can be systematically derived in a nonempirical fashion and a survey of warm dense matter.},
  file = {/Users/shyue/Zotero/storage/2L8J5TA5/Pribram-Jones et al. - 2015 - DFT A Theory Full of Holes.pdf},
  journal = {Annual Review of Physical Chemistry},
  language = {en},
  number = {1}
}

@article{probstStructureElectricalProperties2002,
  title = {Structure and Electrical Properties of Carbon Black},
  author = {Probst, N and Grivei, Eusebiu},
  year = {2002},
  month = feb,
  volume = {40},
  pages = {201--205},
  issn = {00086223},
  doi = {10.1016/S0008-6223(01)00174-9},
  file = {/Users/shyue/Zotero/storage/8FQSZA2N/2002 - Probst, Grivei - Carbon.pdf},
  journal = {Carbon},
  keywords = {a,carbon black,d,electrical properties,mechanical properties},
  number = {2}
}

@article{profatilovaElectrochemicalThermalProperties2009,
  title = {Electrochemical and Thermal Properties of Graphite Electrodes with Imidazolium- and Piperidinium-Based Ionic Liquids},
  author = {a. Profatilova, Irina and Choi, Nam-Soon and Roh, Sae Weon and Kim, Sung Soo},
  year = {2009},
  month = jul,
  volume = {192},
  pages = {636--643},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2009.03.041},
  file = {/Users/shyue/Zotero/storage/EWT4P9ST/2009 - Profatilova et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  number = {2}
}

@article{pulciElectronicExcitationsSolids2005,
  title = {Electronic Excitations in Solids: {{Density}} Functional and {{Green}}'s Function Theory},
  author = {Pulci, O. and Marsili, M. and Luppi, E. and Hogan, C. and Garbuio, V. and Sottile, F. and Magri, R. and Del Sole, R.},
  year = {2005},
  month = nov,
  volume = {242},
  pages = {2737--2750},
  issn = {0370-1972},
  doi = {10.1002/pssb.200541115},
  file = {/Users/shyue/Zotero/storage/45GIQB6Q/2005 - Pulci et al. - Physica Status Solidi (B).pdf},
  journal = {Physica Status Solidi (B)},
  number = {13}
}

@article{pustNarrowbandRedemittingSr2014,
  title = {Narrow-Band Red-Emitting {{Sr}}[{{LiAl3N4}}]:{{Eu}}(2+) as a next-Generation {{LED}}-Phosphor Material.},
  author = {Pust, Philipp and Weiler, Volker and Hecht, Cora and T{\"u}cks, Andreas and Wochnik, Angela S and {Hen{\textbackslash}s s}, Ann-Kathrin and Wiechert, Detlef and Scheu, Christina and Schmidt, Peter J and Schnick, Wolfgang},
  year = {2014},
  month = sep,
  volume = {13},
  pages = {891--6},
  issn = {1476-1122},
  doi = {10.1038/nmat4012},
  abstract = {To facilitate the next generation of high-power white-light-emitting diodes (white LEDs), the discovery of more efficient red-emitting phosphor materials is essential. In this regard, the hardly explored compound class of nitridoaluminates affords a new material with superior luminescence properties. Doped with Eu(2+), Sr[LiAl3N4] emerged as a new high-performance narrow-band red-emitting phosphor material, which can efficiently be excited by GaN-based blue LEDs. Owing to the highly efficient red emission at {$\lambda$}max {$\sim$} 650 nm with a full-width at half-maximum of {$\sim$}1,180 cm(-1) ({$\sim$}50 nm) that shows only very low thermal quenching (\textbackslash textgreater95\% relative to the quantum efficiency at 200 \textdegree C), a prototype phosphor-converted LED (pc-LED), employing Sr[LiAl3N4]:Eu(2+) as the red-emitting component, already shows an increase of 14\% in luminous efficacy compared with a commercially available high colour rendering index (CRI) LED, together with an excellent colour rendition (Ra8 = 91, R9 = 57). Therefore, we predict great potential for industrial applications in high-power white pc-LEDs.},
  file = {/Users/shyue/Zotero/storage/NSYWVU6W/2014 - Pust et al. - Nature materials.pdf},
  journal = {Nature materials},
  number = {9},
  pmid = {24952748}
}

@article{pustRevolutionLighting2015,
  title = {A Revolution in Lighting},
  author = {Pust, Philipp and Schmidt, Peter J. and Schnick, Wolfgang},
  year = {2015},
  month = apr,
  volume = {14},
  pages = {454--458},
  issn = {1476-1122},
  doi = {10.1038/nmat4270},
  file = {/Users/shyue/Zotero/storage/WUX4AHIX/2015 - Pust, Schmidt, Schnick - Nature Materials.pdf},
  journal = {Nature Materials},
  number = {5}
}

@article{pyzer-knappLearningHarvardClean2015,
  title = {Learning from the {{Harvard Clean Energy Project}}: {{The Use}} of {{Neural Networks}} to {{Accelerate Materials Discovery}}},
  author = {{Pyzer-Knapp}, Edward O. and Li, Kewei and {Aspuru-Guzik}, Alan},
  year = {2015},
  volume = {25},
  pages = {6495--6502},
  issn = {16163028},
  doi = {10.1002/adfm.201501919},
  abstract = {Here, the employment of multilayer perceptrons, a type of artificial neural network, is proposed as part of a computational funneling procedure for high-throughput organic materials design. Through the use of state of the art algorithms and a large amount of data extracted from the Harvard Clean Energy Project, it is demonstrated that these methods allow a great reduction in the fraction of the screening library that is actually calculated. Neural networks can reproduce the results of quantum-chemical calculations with a large level of accuracy. The proposed approach allows to carry out large-scale molecular screening projects with less computational time. This, in turn, allows for the exploration of increasingly large and diverse libraries.},
  file = {/Users/shyue/Zotero/storage/UYWRP6TA/2015 - Pyzer-Knapp, Li, Aspuru-Guzik - Advanced Functional Materials.pdf},
  journal = {Advanced Functional Materials},
  keywords = {big data,machine learning,materials genomes,neural networks,organic materials screening,organic photovoltaics},
  number = {41}
}

@article{qianSinglecrystalNickelrichLayeredoxide2020,
  title = {Single-Crystal Nickel-Rich Layered-Oxide Battery Cathode Materials: Synthesis, Electrochemistry, and Intra-Granular Fracture},
  shorttitle = {Single-Crystal Nickel-Rich Layered-Oxide Battery Cathode Materials},
  author = {Qian, Guannan and Zhang, Youtian and Li, Linsen and Zhang, Ruixin and Xu, Junmeng and Cheng, Zhenjie and Xie, Sijie and Wang, Han and Rao, Qunli and He, Yushi and Shen, Yanbin and Chen, Liwei and Tang, Ming and Ma, Zi-Feng},
  year = {2020},
  month = may,
  volume = {27},
  pages = {140--149},
  issn = {24058297},
  doi = {10.1016/j.ensm.2020.01.027},
  abstract = {Electro-mechanical degradation is commonly observed in various battery electrode materials, which are often prepared as polycrystalline particles consisting of nanoscale primary grains. The anisotropic volume change during lithium extraction/insertion makes these materials intrinsically vulnerable to grain-boundary (inter-granular) fracture that leads to rapid impedance growth and capacity decay. Here, guided by fracture mechanics analysis, we synthesize microsized single-crystal Ni-rich layered-oxide (NMC) cathode materials via an industrially-applicable molten-salt approach. Using single-crystal LiNi0.6Mn0.2Co0.2O2 as a model material, we show that the cycle performance of the Nirich NMC can be significantly improved by eliminating the internal grain boundaries and inter-granular fracture. The single-crystal LiNi0.6Mn0.2Co0.2O2 cathodes show high specific capacity (183 mAh g-1 at 0.1 C rate, 4.3-2.8 V) and excellent capacity retention (94\% after 300 cycles at 1C/1C cycling). Further, it is confirmed for the first time that the single-crystal LiNi0.6Mn0.2Co0.2O2 particles are stable against intra-granular fracture as well under normal operating conditions but do crack if severely overcharged. Electrochemical-shock resistant single-crystal NMC reveals an alternative path towards developing better battery cathode materials, beyond the traditional one built upon polycrystalline NMC.},
  file = {/Users/shyue/Zotero/storage/P7ZI5XMH/Qian et al. - 2020 - Single-crystal nickel-rich layered-oxide battery c.pdf},
  journal = {Energy Storage Materials},
  language = {en}
}

@article{qiaoEngineeringK3YSi2O7Tune2019,
  title = {Engineering of {{K3YSi2O7 To Tune Photoluminescence}} with {{Selected Activators}} and {{Site Occupancy}}},
  author = {Qiao, Jianwei and Amachraa, Mahdi and Molokeev, Maxim and Chuang, Yu-Chun and Ong, Shyue Ping and Zhang, Qinyuan and Xia, Zhiguo},
  year = {2019},
  month = sep,
  volume = {31},
  pages = {7770--7778},
  issn = {0897-4756, 1520-5002},
  doi = {10.1021/acs.chemmater.9b02990},
  abstract = {The luminescence of rare earth ions (Eu2+, Ce3+, and Eu3+)-doped inorganic solids is attractive for the screening of phosphors applied in solid-state lighting and displays and significant to probe the occupied crystallographic sites in the lattice also offering new routes to photoluminescence tuning. Here, we report on the discovery of the Eu- and Ce-activated K3YSi2O7 phosphors. K3YSi2O7:Eu is effectively excited by 450 nm InGaN blue light-emitting diodes (LEDs) and displays an orange-red emission originated from characteristic transitions of both Eu2+ and Eu3+, while K3YSi2O7:Ce3+ shows green emission upon 394 nm nearultraviolet (NUV) light excitation. Rietveld refinement verifies the successful doping of the activators, and density functional theory (DFT) calculations further support that Eu2+ occupies both K1 and Y2 crystallographic sites, while Ce3+ and Eu3+ only occupy the Y2 site; hence, the broad-band red emission of Eu2+ are attributed to a small DFT band gap (3.69 eV) of K3YSi2O7 host and a selective occupancy of Eu2+ in a highly distorted K1 site and a high crystal field splitting around Y2 sites. The white LEDs device utilizing orange-red-emitting K3YSi2O7:Eu and green-emitting K3YSi2O7:Ce3+ exhibits an excellent CRI of 90.1 at a correlated color temperature of 4523 K. Our work aims at bridging multivalent Eu2+/Eu3+ and Ce3+ site occupancy in the same host to realize photoluminescence tuning and especially exposes new ways to explore new phosphors with multicolor emission pumped by blue and NUV light for white LEDs.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/ZA92462U/Qiao et al. - 2019 - Engineering of K sub3sub YSi sub2sub O .pdf},
  journal = {Chemistry of Materials},
  keywords = {corresponding},
  language = {en},
  number = {18}
}

@article{qiaoEuSitePreferences2018,
  title = {Eu 2+ {{Site Preferences}} in the {{Mixed Cation K}} 2 {{BaCa}}({{PO}} 4 ) 2 and {{Thermally Stable Luminescence}}},
  author = {Qiao, Jianwei and Ning, Lixin and Molokeev, Maxim S. and Chuang, Yu-Chun and Liu, Quanlin and Xia, Zhiguo},
  year = {2018},
  month = aug,
  volume = {140},
  pages = {9730--9736},
  issn = {0002-7863},
  doi = {10.1021/jacs.8b06021},
  file = {/Users/shyue/Zotero/storage/BXK5L349/2018 - Qiao et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {30}
}

@article{qiaoInvestigationBinderlessWC2013,
  title = {Investigation of Binderless {{WC}}\textendash{{TiC}}\textendash{{Cr3C2}} Hard Materials Prepared by Spark Plasma Sintering ({{SPS}})},
  author = {Qiao, Zhuhui and R{\"a}thel, Jan and Berger, Lutz-Michael and Herrmann, Mathias},
  year = {2013},
  month = may,
  volume = {38},
  pages = {7--14},
  issn = {02634368},
  doi = {10.1016/j.ijrmhm.2012.12.002},
  abstract = {Binderless TiC\textendash WC\textendash Cr3C2 hard materials with different compositions were prepared by FAST (field-assisted sintering technique) and by SPS from mixtures of TiC, WC and Cr3C2. The effect of the microstructure on the properties was evaluated in as-densified materials and materials heat treated at 1900 \textdegree C. The mechanical properties were determined and the microstructures were characterised using X-ray diffraction and scanning electron microscopy. A cubic (Ti, W, Cr)C phase was found to form during sintering. Hardness values of up to 23 GPa were observed. For the TiC-rich materials annealing did not have a significant effect on the hardness, but in the case of the WC-rich materials it resulted in a reduction in the hardness due to pore formation.},
  file = {/Users/shyue/Zotero/storage/6SSATYXX/Qiao et al. - 2013 - Investigation of binderless WC–TiC–Cr3C2 hard mate.pdf},
  journal = {International Journal of Refractory Metals and Hard Materials},
  language = {en}
}

@article{qiaoRevealingSuppressingSurface2015,
  title = {Revealing and Suppressing Surface {{Mn}}({{II}}) Formation of {{Na0}}.{{44MnO2}} Electrodes for {{Na}}-Ion Batteries},
  author = {Qiao, Ruimin and Dai, Kehua and Mao, Jing and Weng, Tsu-Chien and Sokaras, Dimosthenis and Nordlund, Dennis and Song, Xiangyun and Battaglia, Vince S. and Hussain, Zahid and Liu, Gao and Yang, Wanli},
  year = {2015},
  volume = {16},
  pages = {186--195},
  issn = {22112855},
  doi = {10.1016/j.nanoen.2015.06.024},
  file = {/Users/shyue/Zotero/storage/GMV7F5B3/2015 - Qiao et al. - Nano Energy.pdf},
  journal = {Nano Energy},
  keywords = {Na0.44MnO2,sodium ion batteries,Sodium ion batteries,soft x-ray absorption,Soft x-ray absorption spectroscopy,Surface reactions}
}

@article{qinLanthanideActivatedPhosphorsBased2017,
  title = {Lanthanide-{{Activated Phosphors Based}} on 4f-5d {{Optical Transitions}}: {{Theoretical}} and {{Experimental Aspects}}},
  author = {Qin, Xian and Liu, Xiaowang and Huang, Wei and Bettinelli, Marco and Liu, Xiaogang},
  year = {2017},
  pages = {acs.chemrev.6b00691},
  issn = {0009-2665},
  doi = {10.1021/acs.chemrev.6b00691},
  file = {/Users/shyue/Zotero/storage/Y58KWPE9/2017 - Qin et al. - Chemical Reviews.pdf},
  journal = {Chemical Reviews}
}

@article{qinPerovskiteOxideLaCoO2018,
  title = {A Perovskite Oxide {{LaCoO}} {\textsubscript{3}} Cocatalyst for Efficient Photocatalytic Reduction of {{CO}} {\textsubscript{2}} with Visible Light},
  author = {Qin, Jiani and Lin, Lihua and Wang, Xinchen},
  year = {2018},
  volume = {54},
  pages = {2272--2275},
  issn = {1359-7345, 1364-548X},
  doi = {10.1039/C7CC07954K},
  file = {/Users/shyue/Zotero/storage/WSDKS4ML/Qin et al. - 2018 - A perovskite oxide LaCoO sub3sub cocatalyst f.pdf},
  journal = {Chemical Communications},
  language = {en},
  number = {18}
}

@article{qiuHoppingTransportDefectinduced2013,
  title = {Hopping Transport through Defect-Induced Localized States in Molybdenum Disulphide.},
  author = {Qiu, Hao and Xu, Tao and Wang, Zilu and Ren, Wei and Nan, Haiyan and Ni, Zhenhua and Chen, Qian and Yuan, Shijun and Miao, Feng and Song, Fengqi and Long, Gen and Shi, Yi and Sun, Litao and Wang, Jinlan and Wang, Xinran},
  year = {2013},
  month = jan,
  volume = {4},
  pages = {2642},
  issn = {2041-1723},
  doi = {10.1038/ncomms3642},
  abstract = {Molybdenum disulphide is a novel two-dimensional semiconductor with potential applications in electronic and optoelectronic devices. However, the nature of charge transport in back-gated devices still remains elusive as they show much lower mobility than theoretical calculations and native n-type doping. Here we report a study of transport in few-layer molybdenum disulphide, together with transmission electron microscopy and density functional theory. We provide direct evidence that sulphur vacancies exist in molybdenum disulphide, introducing localized donor states inside the bandgap. Under low carrier densities, the transport exhibits nearest-neighbour hopping at high temperatures and variable-range hopping at low temperatures, which can be well explained under Mott formalism. We suggest that the low-carrier-density transport is dominated by hopping via these localized gap states. Our study reveals the important role of short-range surface defects in tailoring the properties and device applications of molybdenum disulphide.},
  file = {/Users/shyue/Zotero/storage/J9HXN9JH/2013 - Qiu et al. - Nature communications.pdf},
  journal = {Nature communications},
  pmid = {24149969}
}

@article{qiuOpticalSpectrumMoS22013,
  title = {Optical Spectrum of {{MoS2}}: {{Many}}-Body Effects and Diversity of Exciton States},
  author = {Qiu, Diana Y. and Da Jornada, Felipe H. and Louie, Steven G.},
  year = {2013},
  volume = {111},
  pages = {1--5},
  issn = {00319007},
  doi = {10.1103/PhysRevLett.111.216805},
  abstract = {We present first-principles calculations of the optical response of monolayer molybdenum disulfide employing the GW-Bethe-Salpeter equation (GW-BSE) approach including self-energy, excitonic, and electron-phonon effects. We show that monolayer MoS2 possesses a large and diverse number of strongly bound excitonic states with novel k-space characteristics that were not previously seen experimentally or theoretically. The absorption spectrum is shown to be dominated by excitonic states with a binding energy close to 1 eV and by strong electron-phonon broadening in the visible to ultraviolet range. Our results explain recent experimental measurements and resolve inconsistencies between previous GW-BSE calculations.},
  file = {/Users/shyue/Zotero/storage/JCW32L7Q/2013 - Qiu, Da Jornada, Louie - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {21},
  pmid = {24313514}
}

@article{qiuPhotoemissionStudiesInteraction1989,
  title = {Photoemission Studies of the Interaction of {{Li}} and Solid Molecular Oxygen},
  author = {Qiu, S. L. and Lin, C. L. and Chen, J. and Strongin, Myron},
  year = {1989},
  volume = {39},
  pages = {6194--6197},
  file = {/Users/shyue/Zotero/storage/RJ5V6LW4/1989 - Qiu et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {9}
}

@article{qiuPhotoemissionStudiesLowtemperature1990,
  title = {Photoemission Studies of the Low-Temperature Reaction of Metals and Oxygen},
  author = {Qiu, S. L. and Lin, C. L. and Chen, J. and Strongin, Myron},
  year = {1990},
  volume = {41},
  pages = {7467--7473},
  file = {/Users/shyue/Zotero/storage/QSJ2IESS/1990 - Qiu et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {11}
}

@article{quackenbushInterfacialEffectsLixVOPO42015,
  title = {Interfacial {{Effects}} in {$\epsilon$}-{{LixVOPO4}} and {{Evolution}} of the {{Electronic Structure}}},
  author = {Quackenbush, Nicholas F. and Wangoh, L. and Scanlon, D. O. and Zhang, R. and Chung, Y. and Chen, Z. and Wen, Bohua and Lin, Yuh-Chieh and Woicik, J. C. and Chernova, Natasha A. and Ong, Shyue Ping and Whittingham, M. Stanley and Piper, Louis F. J.},
  year = {2015},
  month = dec,
  volume = {27},
  pages = {8211--8219},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b02145},
  abstract = {The epsilon polymorph of vanadyl phosphate {$\epsilon$}- VOPO4 is a promising cathode material for high-capacity Li ion batteries, owing to its demonstrated ability to reversibly incorporate two lithium ions per redox center. As lithium is inserted into the nanosized particles within the cathode, the electrochemical reaction can be largely affected by the interfacial chemistry at the nanoparticle surface. We performed X-ray photoelectron spectroscopy using both soft (XPS) and hard (HAXPES) X-rays to chemically distinguish and depth-resolve the interfacial phase transitions in {$\epsilon$}-VOPO4 electrodes as a function of electrochemical discharge. Our analysis shows that the second lithium reaction begins before the full incorporation of the first lithium. This results in a pronounced lithium gradient within the nanoparticles, with the {$\epsilon$}-Li2VOPO4 phase only forming near the surface. These results indicate that a disruption of the kinetics are limiting the realized capacity in our hydrothermally synthesized {$\epsilon$}-VOPO4. Moreover, from inspection of the valence band region, we were able to monitor the evolution of {$\epsilon$}-VOPO4 to {$\epsilon$}-Li2VOPO4 at the surface of our nanoparticles. These assignments are confirmed by hybrid density functional theory of the three end phases.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/74Y8PKRL/2015 - Quackenbush et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {24}
}

@article{quanLigandStabilizedReducedDimensionalityPerovskites2016,
  title = {Ligand-{{Stabilized Reduced}}-{{Dimensionality Perovskites}}.},
  author = {Quan, Li Na and Yuan, Mingjian and Comin, Riccardo and Voznyy, Oleksandr and Beauregard, Eric M and Hoogland, Sjoerd and Buin, Andrei and Kirmani, Ahmad R and Zhao, Kui and Amassian, Aram and Kim, Dong Ha and Sargent, Edward H},
  year = {2016},
  month = feb,
  issn = {1520-5126},
  abstract = {Metal halide perovskites have rapidly advanced thin film photovoltaic performance; as a result, the materials' observed instabilities urgently require a solution. Using density functional theory (DFT), we show that a low energy of formation, exacerbated in the presence of humidity, explains the propensity of perovskites to decompose back into their precursors. We find, also using DFT, that intercalation of phenylethylammonium between perovskite layers introduces quantitatively appreciable van der Waals interactions; and these drive an increased formation energy and should therefore improve material stability. Here we report the reduced-dimensionality (quasi-2D) perovskite films that exhibit improved stability while retaining the high performance of conventional three-dimensional perovskites. Continuous tuning of the dimensionality, as assessed using photophysical studies, is achieved by the choice of stoichiometry in materials synthesis. We achieved the first certified hysteresis-free solar power conversion in a planar perovskite solar cell, obtaining a 15.3\% certified PCE, and observe greatly improved performance longevity.},
  journal = {Journal of the American Chemical Society}
}

@article{quartaroneElectrolytesSolidstateLithium2011,
  title = {Electrolytes for Solid-State Lithium Rechargeable Batteries: Recent Advances and Perspectives.},
  author = {Quartarone, Eliana and Mustarelli, Piercarlo},
  year = {2011},
  month = may,
  volume = {40},
  pages = {2525--40},
  issn = {1460-4744},
  doi = {10.1039/c0cs00081g},
  abstract = {This critical review presents an overview of the various classes of Li(+) conductors for use as electrolytes in lithium polymer batteries and all-solid state microbatteries. Initially, we recall the main models for ion transport and the structure-transport relationships at the basis of the observed conductivity behaviours. Emphasis is then placed on the physico-chemical and functional parameters relevant for optimal electrolytes preparation, as well as on the techniques of choice for their evaluation. Finally, the state of the art of polymer and ceramic electrolytes is reported, and the most interesting strategies for the future developments are described (121 references).},
  file = {/Users/shyue/Zotero/storage/HLUPXBCV/2011 - Quartarone, Mustarelli - Chemical Society reviews(2).pdf},
  journal = {Chemical Society reviews},
  language = {en},
  number = {5},
  pmid = {21253642}
}

@article{queisserDefectsSemiconductorsFatal1998,
  title = {Defects in {{Semiconductors}}: {{Some Fatal}}, {{Some Vital}}},
  author = {Queisser, H. J.},
  year = {1998},
  month = aug,
  volume = {281},
  pages = {945--950},
  doi = {10.1126/science.281.5379.945},
  journal = {Science},
  number = {5379}
}

@article{quElectrolyteGenomeProject2015,
  title = {The {{Electrolyte Genome}} Project: {{A}} Big Data Approach in Battery Materials Discovery},
  author = {Qu, Xiaohui and Jain, Anubhav and Rajput, Nav Nidhi and Cheng, Lei and Zhang, Yong and Ong, Shyue Ping and Brafman, Miriam and Maginn, Edward and a. Curtiss, Larry and a. Persson, Kristin},
  year = {2015},
  month = jun,
  volume = {103},
  pages = {56--67},
  issn = {09270256},
  doi = {10.1016/j.commatsci.2015.02.050},
  abstract = {We present a high-throughput infrastructure for the automated calculation of molecular properties with a focus on battery electrolytes. The infrastructure is largely open-source and handles both practical aspects (input file generation, output file parsing, and information management) as well as more complex problems (structure matching, salt complex generation, and failure recovery). Using this infrastructure, we have computed the ionization potential (IP) and electron affinities (EA) of 4830 molecules relevant to battery electrolytes (encompassing almost 55,000 quantum mechanics calculations) at the B3LYP/ 6-31+G{$\fracslash$} level. We describe automated workflows for computing redox potential, dissociation constant, and salt-molecule binding complex structure generation. We present routines for automatic recovery from calculation errors, which brings the failure rate from 9.2\% to 0.8\% for the QChem DFT code. Automated algorithms to check duplication between two arbitrary molecules and structures are described. We present benchmark data on basis sets and functionals on the G2-97 test set; one finding is that a IP/EA calculation method that combines PBE geometry optimization and B3LYP energy evaluation requires less computational cost and yields nearly identical results as compared to a full B3LYP calculation, and could be suitable for the calculation of large molecules. Our data indicates that among the 8 functionals tested, XYGJ-OS and B3LYP are the two best functionals to predict IP/EA with an RMSE of 0.12 and 0.27 eV, respectively. Application of our automated workflow to a large set of quinoxaline derivative molecules shows that functional group effect and substitution position effect can be separated for IP/EA of quinoxaline derivatives, and the most sensitive position is different for IP and EA.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/IXZ5TY42/2015 - Qu et al. - Computational Materials Science.pdf},
  journal = {Computational Materials Science}
}

@article{quinlanSimplifyingDecisionTrees1987,
  title = {Simplifying Decision Trees},
  author = {Quinlan, J.R.},
  year = {1987},
  month = sep,
  volume = {27},
  pages = {221--234},
  issn = {00207373},
  doi = {10.1016/S0020-7373(87)80053-6},
  abstract = {Many systems have been developed for constructing decision trees from collections of examples. Although the decision trees generated by these methods are accurate and efficient, they often suffer the disadvantage of excessive complexity and are therefore incomprehensible to experts. It is questionable whether opaque structures of this kind can be described as knowledge, no matter how well they function. This paper discusses techniques for simplifying decision trees while retaining their accuracy. Four methods are described, illustrated, and compared on a test-bed of decision trees from a variety of domains.},
  file = {/Users/shyue/Zotero/storage/RYT32MN2/1987 - Quinlan - International Journal of Man-Machine Studies.pdf},
  journal = {International Journal of Man-Machine Studies},
  number = {3}
}

@article{raabeStrategiesImprovingSustainability2019,
  title = {Strategies for Improving the Sustainability of Structural Metals},
  author = {Raabe, Dierk and Tasan, C. Cem and Olivetti, Elsa A.},
  year = {2019},
  month = nov,
  volume = {575},
  pages = {64--74},
  issn = {0028-0836, 1476-4687},
  doi = {10.1038/s41586-019-1702-5},
  file = {/Users/shyue/Zotero/storage/Z2RK6LCA/Raabe et al. - 2019 - Strategies for improving the sustainability of str.pdf},
  journal = {Nature},
  language = {en},
  number = {7781}
}

@article{raccugliaMachinelearningassistedMaterialsDiscovery2016,
  title = {Machine-Learning-Assisted Materials Discovery Using Failed Experiments},
  author = {Raccuglia, Paul and Elbert, Katherine C and Adler, Philip and Falk, Casey and Wenny, Malia and Mollo, Aurelio and Zeller, Matthias and Friedler, Sorelle A. and Schrier, Joshua and Norquist, Alexander},
  year = {2016},
  volume = {533},
  pages = {73--76},
  issn = {0028-0836},
  doi = {10.1038/nature17439},
  file = {/Users/shyue/Zotero/storage/47PVA343/2016 - Raccuglia et al. - Nature.pdf},
  journal = {Nature},
  number = {7601}
}

@article{radhakrishnanAqueousStabilityAlkali2016,
  title = {Aqueous {{Stability}} of {{Alkali Superionic Conductors}} from {{First}}-{{Principles Calculations}}},
  author = {Radhakrishnan, Balachandran and Ong, Shyue Ping},
  year = {2016},
  month = apr,
  volume = {4},
  issn = {2296-598X},
  doi = {10.3389/fenrg.2016.00016},
  abstract = {Ceramic alkali superionic conductor solid electrolytes (SICEs) play a prominent role in the development of rechargeable alkali-ion batteries, ranging from replacement of organic electrolytes to being used as separators in aqueous batteries. The aqueous stability of SICEs is an important property in determining their applicability in various roles. In this work, we analyze the aqueous stability of twelve well-known Li-ion and Na-ion SICEs using Pourbaix diagrams constructed from first principles calculations. We also introduce a quantitative free energy measure to compare the aqueous stability of SICEs under different environments. Our results show that though oxides are in general more stable in aqueous environments than sulfides and halide-containing chemistries, the cations present play a crucial role in determining whether solid phases are formed within the voltage and pH ranges of interest.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/AE3BM58N/2016 - Radhakrishnan, Ong - Frontiers in Energy Research.pdf},
  journal = {Frontiers in Energy Research},
  keywords = {corresponding},
  number = {16}
}

@article{radinChargeTransportLithium2013,
  title = {Charge Transport in Lithium Peroxide: Relevance for Rechargeable Metal-Air Batteries},
  author = {Radin, Maxwell and Siegel, Donald},
  year = {2013},
  issn = {1754-5692},
  doi = {10.1039/c3ee41632a},
  abstract = {The mechanisms and efficiency of charge transport in lithium peroxide (Li2O2) are key factors in understanding the performance of non-aqueous Li-air batteries. Towards revealing these mechanisms, here we use first-principles calculations to predict the concentrations and mobilities of charge carriers and intrinsic defects in Li2O2 as a function of cell voltage. Our calculations reveal that changes in the charge state of O2 dimers controls the defect chemistry and conductivity of Li2O2. Negative lithium vacancies (missing Li+) and small hole polarons are identified as the dominant charge carriers. The electronic conductivity associated with polaron hopping (5 \texttimes{} 10-20 S/cm) is comparable to the ionic conductivity arising from the migration of Li-ions (4 \texttimes{} 10-19 S/cm), suggesting that charge transport in Li2O2 occurs through a mixture of ionic and polaronic contributions. These data indicate that the bulk regions of crystalline Li2O2 are insulating, with appreciable charge transport occurring only at moderately high charging potentials that drive partial delithiation. The implications of limited charge transport on discharge and recharge mechanisms are discussed, and a two-stage charging process linking charge transport, discharge product morphology, and overpotentials is described. We conclude that achieving both high discharge capacities and efficient charging will depend upon access to alternative mechanisms that bypass bulk charge transport. More generally, we describe how the presence of a species that can change charge state \textendash{} e.g., O2 dimers in alkaline metal-based peroxides \textendash{} may impact rechargeability in metal-air batteries.},
  journal = {Energy \& Environmental Science},
  number = {207890}
}

@article{radinElectronicStructureLi2O22012,
  title = {Electronic Structure of {{Li2O2}} \{0001\} Surfaces},
  author = {Radin, Maxwell D. and Tian, Feng and Siegel, Donald J.},
  year = {2012},
  month = may,
  pages = {17--20},
  issn = {0022-2461},
  doi = {10.1007/s10853-012-6552-6},
  abstract = {The surface properties of the Li2O2 discharge phase are expected to impact strongly the capacity, rate capability, and rechargeability of Li-oxygen batteries. Prior calculations have suggested that the presence of halfmetallic surface states in Li2O2 may mitigate electrical passivation resulting from the growth of Li2O2, which is a bulk insulator. Here we revisit the electronic structure of bulk Li2O2 and the dominant Li2O2 \{0001\} surface by comparing results obtained with the PBE GGA functional, the HSE06 hybrid functional, and quasiparticle GW methods. Our results suggest that the bulk band gap lies between the value predicted by the G0W0 method, 5.15 eV, and the value predicted by the self-consistent quasiparticle GW (scGW) approximation, 6.37 eV. The PBE, HSE06, and scGW methods agree that the most stable surface, an oxygen-rich \{0001\} termination, is indeed half-metallic. This result supports the notion that the electronic structure of surfaces may play an important role in understanding performance limitations in Li-oxygen batteries.},
  file = {/Users/shyue/Zotero/storage/GP7L2G8B/2012 - Radin, Tian, Siegel - Journal of Materials Science.pdf},
  journal = {Journal of Materials Science}
}

@inproceedings{radinLithiumPeroxideSurfaces2011,
  title = {Lithium {{Peroxide Surfaces}} and {{Point Defects}}: {{Relevance}} for {{Li}}-Air {{Batteries}}},
  booktitle = {Proceedings of Battery Congress},
  author = {Radin, Maxwell and Rodriguez, Jill and Siegel, Donald},
  year = {2011},
  abstract = {The ability to store electrical energy at high densities, high efficiencies, and with low costs is a cross-cutting issue that impacts a wide range of applications. Rechargeable lithium-air batteries are a newer form of energy storage with theoretical energy densities approximately an order of magnitude greater than today's lithium-ion batteries. However, despite this potential, Li-air technology remains at an early stage of development with many performance limitations yet to be addressed, including high overpotentials needed for recharging. We hypothesize that slow decomposition kinetics of the Li2O2 discharge phase contributes to the overpotential and resulting low efficiencies. Although cathode catalysts have been shown to modestly lower charging potentials, little is known about the rate-limiting steps involved in Li2O2 decomposition, or how these mechanisms are altered in the presence of catalysts. Towards the goal of identifying optimal catalysts, we apply state-of-the-art first principles atomistic simulations to elucidate equilibrium crystallite morphologies and defect mobilities in Li2O2. We find that Li2O2 particles form as hexagonal prisms, with 37\% of their surface area consisting of an oxygen-rich \{0001\} phase and 63\% a stoichiometric \{1-100\} phase. The concentrations and diffusivities of all chemically-relevant intrinsic point defects in Li2O2 were evaluated; the dominant defect at atmospheric conditions is the negativelycharged lithium vacancy, with a free energy of formation of 0.47 eV. Assuming Li migration occurs via a vacancy mechanism, the diffusivity of lithium is predicted to be {$\sim$}10-20 m2/s. In contrast, oxygen is found to be essentially immobile. Since the Li diffusion length is considerably less than typical Li2O2 particle sizes observed in discharged cells, we conclude that slow mass transport in Li2O2 contributes to the high overpotentials observed during recharge.},
  file = {/Users/shyue/Zotero/storage/JT9ZYV5G/2011 - Radin, Rodriguez, Siegel - Proceedings of battery congress.pdf}
}

@article{radinSimulatingChargeSpin2017,
  title = {Simulating Charge, Spin, and Orbital Ordering: Application to {{Jahn}}-{{Teller}} Distortions in Layered Transition-Metal Oxides},
  author = {Radin, Maxwell D and {Van der Ven}, Anton},
  year = {2017},
  pages = {acs.chemmater.7b03080},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.7b03080},
  abstract = {The degrees of freedom associated with orbital, spin, and charge ordering can strongly affect the properties of many crystalline solids, including battery materials, high-temperature superconductors, and naturally occurring minerals. This work reports on the development of a computational framework to systematically explore the ordering of elec-tronic degrees of freedom, and presents results on orbital ordering associated with Jahn-Teller distortions in four lay-ered oxides relevant for Li- and Na-ion batteries: LiNiO2, NaNiO2, LiMnO2, and NaMnO2. Our calculations reveal a cri-terion for the stability of orbital orderings in these layered materials: each oxygen atom must participate in two short and one long transition-metal/oxygen bond. The only orderings that satisfy this stability criterion are row orderings, such as the ``zigzag'' ordering. The near degeneracy of such row-orderings in LiNiO2 suggests that boundaries between domains with distinct but symmetrically equivalent Jahn-Teller distortions will ...},
  file = {/Users/shyue/Zotero/storage/5YYR2IB5/2017 - Radin, Van der Ven - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{radinStabilityPrismaticOctahedral2016,
  title = {The Stability of Prismatic and Octahedral Coordination in Layered Oxides and Sulfides Intercalated with Alkali and Alkaline-Earth Metals},
  author = {Radin, Maxwell D and {Van der Ven}, Anton},
  year = {2016},
  month = oct,
  pages = {acs.chemmater.6b03454},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b03454},
  file = {/Users/shyue/Zotero/storage/R843BAAP/2016 - Radin, Van der Ven - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{radmilovicHighlyMonodisperseCoreshell2011,
  title = {Highly Monodisperse Core-Shell Particles Created by Solid-State Reactions.},
  author = {Radmilovic, V and Ophus, C and a Marquis, E and Rossell, M D and Tolley, a and Gautam, a and Asta, M and Dahmen, U},
  year = {2011},
  month = sep,
  volume = {10},
  pages = {710--5},
  doi = {10.1038/nmat3077},
  abstract = {The size distribution of particles, which is essential for many properties of nanomaterials, is equally important for the mechanical behaviour of the class of alloys whose strength derives from a dispersion of nanoscale precipitates. However, particle size distributions formed by solid-state precipitation are generally not well controlled. Here we demonstrate, through the example of core-shell precipitates in Al-Sc-Li alloys, an approach to forming highly monodisperse particle size distributions by simple solid-state reactions. The approach involves the use of a two-step heat treatment, whereby the core formed at high temperature provides a template for growth of the shell at lower temperature. If the core is allowed to grow to a sufficient size, the shell develops in a 'size focusing' regime, where smaller particles grow faster than larger ones. These results suggest strategies for manipulating precipitate size distributions in similar systems through simple variations in thermal treatments.},
  journal = {Nature materials},
  number = {9}
}

@article{rafajaSynthesisMicrostructureHardness2008,
  title = {Synthesis, Microstructure and Hardness of Bulk Ultrahard {{BN}} Nanocomposites},
  author = {Rafaja, D. and Klemm, V. and Motylenko, M. and Schwarz, M.R. and Barsukova, T. and Kroke, E. and Frost, D. and Dubrovinsky, L. and Dubrovinskaia, N.},
  year = {2008},
  month = apr,
  volume = {23},
  pages = {981--993},
  issn = {0884-2914, 2044-5326},
  doi = {10.1557/jmr.2008.0117},
  abstract = {Ultrahard boron nitride compacts containing nanosized domains of the cubic (               c               -BN), wurtzitic (               w               -BN), and hexagonal (               h               -BN) phase were synthesized at high-pressure/high-temperature (HP/HT) conditions. Hot-pressed and pyrolytic BN, both containing               h               -BN as a main component, were used as starting materials. The HP/HT products were investigated by x-ray diffraction via Rietveld and line-profile analysis, as well as high-resolution transmission electron microscopy.               c               -BN was the dominant phase in all products, complemented by up to 25 wt\%               w               -BN and some remaining ``compressed               h               -BN.'' In particular samples, partial crystallographic coherence of adjacent crystallites to x-rays was observed, which has been previously found in superhard transition metal nitride-based nanocomposite coatings. In the BN nanocomposites, the partial coherence of nanocrystallites to x-rays was improved by their strong local preferred orientation, which is made possible by the well-known orientation relationships among               h               -BN,               w               -BN, and               c               -BN phases. The correlation between the weight fraction and the average size of the               c               -BN crystallites helped to describe the formation of               c               -BN/(               w               -BN) nanocomposites from submicron-sized               h               -BN domains in the starting materials. The Knoop and Vickers hardness of specimens with crystallite sizes ranging from 6 to {$\sim$}50 nm was found to be significantly higher than that of               c               -BN single crystals, despite the presence of residual               h               -BN.},
  file = {/Users/shyue/Zotero/storage/TEG6PLXF/Rafaja et al. - 2008 - Synthesis, microstructure and hardness of bulk ult.pdf},
  journal = {Journal of Materials Research},
  language = {en},
  number = {4}
}

@book{raghavanPhaseDiagramsBinary1989,
  title = {Phase {{Diagrams}} of {{Binary Iron Alloys}}},
  author = {Raghavan, V},
  year = {1989},
  publisher = {{Indian Institute of Metals}}
}

@article{railsbackEarthScientistPeriodic2003,
  title = {An Earth Scientist's Periodic Table of the Elements and Their Ions},
  author = {Railsback, L Bruce},
  year = {2003},
  pages = {5},
  abstract = {A new Earth Scientist's Periodic Table of the Elements and Their Ions presents the naturally occurring charged species commonly encountered by geoscientists, as well as elemental forms, and it is organized by charge. The new table therefore shows many elements multiple times, unlike the conventional table. As a result, trends, patterns, and interrelationships in mineralogy, soil and sediment geochemistry, igneous petrology, aqueous geochemistry, isotope geochemistry, and nutrient chemistry become apparent in this new table. The new table thus provides a more effective framework for understanding geochemistry than the conventional, and purely elemental, periodic table.},
  file = {/Users/shyue/Zotero/storage/7N6QWA7T/Railsback - 2003 - An earth scientist’s periodic table of the element.pdf},
  language = {en}
}

@article{rajanCombinatorialMaterialsSciences2008,
  title = {Combinatorial {{Materials Sciences}}: {{Experimental Strategies}} for {{Accelerated Knowledge Discovery}}},
  author = {Rajan, Krishna},
  year = {2008},
  volume = {38},
  pages = {299--322},
  issn = {1531-7331},
  doi = {10.1146/annurev.matsci.38.060407.130217},
  abstract = {Combinatorial materials science offers an exciting experimental strategy for rapidly surveying a wide array of materials chemistries and process variables coupled to the screening of structure and properties. Adapting approaches used in synthetic organic chemistry for applications such as pharmaceutical sciences and chemical discovery, materials scientists have developed a variety of approaches to create libraries in the solid state in order to rapidly examine a broad range of materials characteristics; the ultimate hope is to accelerate the discovery of new materials and/or new materials properties. This article provides an overview of the different experimental strategies used in combinatorial experimentation and high-throughput screening in materials science and engineering and the challenges to analyzing the information obtained from such experiments. Particular focus is placed on the use of informatics to convert the data from high-throughput experimentation to high-throughput knowledge discovery. Th...},
  file = {/Users/shyue/Zotero/storage/CNNVZ6P6/2008 - Rajan - Annual Review of Materials Research.pdf},
  journal = {Annual Review of Materials Research},
  keywords = {compositional libraries,data mining,databases,high-throughput,informatics,materials modeling,processing libraries,screening},
  number = {1}
}

@article{rajanMaterialsInformatics2005,
  title = {Materials Informatics},
  author = {Rajan, Krishna},
  year = {2005},
  pages = {38--45},
  abstract = {Seeking structure-property relationships is an accepted paradigm in materials science, yet these relationships are often not linear, and the challenge is to seek patterns among multiple lengthscales and timescales. There is rarely a single multiscale theory or experiment that can meaningfully and accurately capture such information. In this article, we outline a process termed `materials informatics' that allows one to survey complex, multiscale information in a high-throughput, statistically robust, and yet physically meaningful manner. The application of such an approach is shown to have significant impact in materials design and discovery.},
  file = {/Users/shyue/Zotero/storage/HR5QK4EJ/2005 - Rajan - Materials Today.pdf},
  journal = {Materials Today},
  number = {October}
}

@article{ramanantoaninaCalculation4f14f05d12013,
  title = {Calculation of the 4f1\textrightarrow 4f05d1 Transitions in {{Ce3}}+-Doped Systems by {{Ligand Field Density Functional Theory}}},
  author = {Ramanantoanina, Harry and Urland, Werner and {Garc{\'i}a-Fuente}, Amador and Cimpoesu, Fanica and Daul, Claude},
  year = {2013},
  volume = {588},
  pages = {260--266},
  issn = {00092614},
  doi = {10.1016/j.cplett.2013.10.012},
  abstract = {We present a recipe for the calculation of the optical properties of Ce3+-doped systems. The model implies the use of ligand field phenomenology in conjunction with Density Functional Theory (DFT). The particular procedures enable the reliable prediction of the 4f1\textrightarrow 4f05d1 transitions in Cs2NaYCl6:Ce3+. The analysis of the doping of Ce3+ into the host is accomplished by band structure calculations. The calculated multiplet energy levels are in agreement with the experimental observation, the outlined treatment being, to the best of our knowledge, unprecedented clear and conclusive application of DFT for the rather complex problems of structure and spectroscopy of cerium-doped systems.},
  file = {/Users/shyue/Zotero/storage/LBNCUX43/2013 - Ramanantoanina et al. - Chemical Physics Letters.pdf},
  journal = {Chemical Physics Letters}
}

@article{ramanantoaninaLigandFieldDensity2014,
  title = {Ligand Field Density Functional Theory for the Prediction of Future Domestic Lighting},
  author = {Ramanantoanina, Harry and Urland, Werner and {Garc{\'i}a-Fuente}, Amador and Cimpoesu, Fanica and Daul, Claude},
  year = {2014},
  volume = {16},
  pages = {14625},
  issn = {1463-9076},
  doi = {10.1039/c3cp55521f},
  file = {/Users/shyue/Zotero/storage/UUT82NGC/2014 - Ramanantoanina et al. - Physical Chemistry Chemical Physics.pdf},
  journal = {Physical Chemistry Chemical Physics},
  number = {28}
}

@article{ramanantoaninaProspectingLightingApplications2015,
  title = {Prospecting {{Lighting Applications}} with {{Ligand Field Tools}} and {{Density Functional Theory}}: {{A First}}-{{Principles Account}} of the 4f \textbackslash textlesssup\textbackslash textgreater7\textbackslash textless/Sup\textbackslash textgreater \textendash 4f \textbackslash textlesssup\textbackslash textgreater6\textbackslash textless/Sup\textbackslash textgreater 5d \textbackslash textlesssup\textbackslash textgreater1\textbackslash textless/Sup\textbackslash textgreater {{Luminescence}} of {{CsMgBr}} \textbackslash textlesssub\textbackslash textgreater3\textbackslash textless/Sub\textbackslash textgreater :{{Eu}} \textbackslash textlesssup\textbackslash textgreater2+\textbackslash textless/Sup\textbackslash textgreater},
  author = {Ramanantoanina, Harry and Cimpoesu, Fanica and G{\"o}ttel, Christian and Sahnoun, Mohammed and Herden, Benjamin and Suta, Markus and Wickleder, Claudia and Urland, Werner and Daul, Claude},
  year = {2015},
  volume = {54},
  pages = {8319--8326},
  issn = {0020-1669},
  doi = {10.1021/acs.inorgchem.5b00988},
  file = {/Users/shyue/Zotero/storage/4T9HKENH/2015 - Ramanantoanina et al. - Inorganic Chemistry.pdf},
  journal = {Inorganic Chemistry},
  number = {17}
}

@article{ramanantoaninaTailoringOpticalProperties2015,
  title = {Tailoring the Optical Properties of Lanthanide Phosphors: Prediction and Characterization of the Luminescence of \{\vphantom\}{{Pr}}\vphantom\{\}(3+)-Doped \{\vphantom\}{{LiYF}}\vphantom\{\}4},
  author = {Ramanantoanina, Harry and Urland, Werner and Herden, Benjamin and Cimpoesu, Fanica and Daul, Claude},
  year = {2015},
  volume = {17},
  pages = {9116--9125},
  issn = {1463-9084},
  doi = {10.1039/c4cp05148c},
  abstract = {We present a theoretical work detailing the electronic structure and the optical properties of (PrF8)(5-) embedded in LiYF4, complementing the insight with data that are not available by experimental line. The local distortions due to the embedding of the lanthanide ion in the sites occupied in the periodic lattice by smaller yttrium centres, not detectable in regular X-ray analyses, are reproduced with the help of geometry optimization. Then, based on the local coordination environment, the relation structure-optical properties is constructed by Density Functional Theory computations in conjunction with the ligand field theory analyses (LFDFT) determining the [Xe]4f(2) \textrightarrow{} [Xe]4f(1)5d(1) transitions. In previous instances we analysed rather symmetric systems, here facing the complexity of low symmetry cases, treated in the Wybourne ligand field parameterization and in the Angular Overlap Model (AOM) frame. A very important improvement at the AOM level is the consideration of the f-d mixing that brings coupling term of odd-even nature, essential for the realistic description of the asymmetric coordination centres. Furthermore, we introduce now a principle for modelling the emission intensity. The results are in agreement with available experimental findings. The relevance of the modelling has a practical face in the rational design of optimal luminescent materials needed in domestic lightening and also an academic side, revisiting with modern computational tools areas incompletely explored by the standard ligand field theories.},
  file = {/Users/shyue/Zotero/storage/ZM33YRP4/2015 - Ramanantoanina et al. - Phys Chem Chem Phys.pdf},
  journal = {Phys Chem Chem Phys},
  pmid = {25759864}
}

@article{ramanaStructuralCharacteristicsLithium2006,
  title = {Structural {{Characteristics}} of {{Lithium Nickel Phosphate Studied Using Analytical Electron Microscopy}} and {{Raman Spectroscopy}}},
  author = {Ramana, C. V. and {Ait-Salah}, A. and Utsunomiya, S. and Becker, U. and Mauger, A. and Gendron, F. and Julien, C. M.},
  year = {2006},
  month = aug,
  volume = {18},
  pages = {3788--3794},
  issn = {0897-4756},
  doi = {10.1021/cm061137c},
  file = {/Users/shyue/Zotero/storage/LM6BWWYA/2006 - Ramana et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {16}
}

@article{ramannaInitioStudyElectronic2013,
  title = {Ab Initio Study of Electronic Structure, Elastic and Optical Properties of Anti-Perovskite Type Alkali Metal Oxyhalides},
  author = {Ramanna, J. and Yedukondalu, N. and Ramesh Babu, K. and Vaitheeswaran, G.},
  year = {2013},
  month = jun,
  volume = {20},
  pages = {120--126},
  issn = {12932558},
  doi = {10.1016/j.solidstatesciences.2013.03.014},
  file = {/Users/shyue/Zotero/storage/LSMYJMXB/2013 - Ramanna et al. - Solid State Sciences.pdf},
  journal = {Solid State Sciences}
}

@article{ramanujapuramUnderstandingExceptionalPerformance2018,
  title = {Understanding the {{Exceptional Performance}} of {{Lithium}}-{{Ion Battery Cathodes}} in {{Aqueous Electrolytes}} at {{Subzero Temperatures}}},
  author = {Ramanujapuram, Anirudh and Yushin, Gleb},
  year = {2018},
  month = oct,
  volume = {1802624},
  pages = {1802624},
  issn = {16146832},
  doi = {10.1002/aenm.201802624},
  file = {/Users/shyue/Zotero/storage/9G6NZD7R/2018 - Ramanujapuram, Yushin - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@article{rameshTavoriteLithiumIron2010,
  title = {Tavorite {{Lithium Iron Fluorophosphate Cathode Materials}}: {{Phase Transition}} and {{Electrochemistry}} of {{LiFePO}}[Sub 4]{{F}}\textendash{{Li}}[Sub 2]{{FePO}}[Sub 4]{{F}}},
  author = {Ramesh, T N and Lee, Kyu Tae and Ellis, B L and Nazar, L F},
  year = {2010},
  volume = {13},
  pages = {A43},
  issn = {10990062},
  doi = {10.1149/1.3298353},
  abstract = {We have synthesized LiFePO4F by a simple solid-state route as a pure single phase, which we show is isostructural with that of the minerals tavorite and amblygonite, and we report the first isolation of its fully lithium-inserted crystalline analog, Li2FePO4F. We show that the latter adopts a triclinic P1\textasciimacron{} tavorite-type framework that is very closely related to the parent phase. The redox activity between these two compositions is very facile and occurs with an 8\% change in volume to result in a reversible and stable capacity of about 145 mAh/g. The electrochemical cycling at both room temperature and 55\textdegree C is very stable.},
  file = {/Users/shyue/Zotero/storage/JNMDY5HK/2010 - Ramesh et al. - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {4}
}

@article{ramirezEffectDisorderMetalinsulator2015,
  title = {Effect of Disorder on the Metal-Insulator Transition of Vanadium Oxides: {{Local}} versus Global Effects},
  shorttitle = {Effect of Disorder on the Metal-Insulator Transition of Vanadium Oxides},
  author = {Ramirez, Juan Gabriel and Saerbeck, Thomas and Wang, Siming and Trastoy, J. and Malnou, M. and Lesueur, J. and Crocombette, Jean-Paul and Villegas, Javier E. and Schuller, Ivan K.},
  year = {2015},
  month = may,
  volume = {91},
  issn = {1098-0121, 1550-235X},
  doi = {10.1103/PhysRevB.91.205123},
  file = {/Users/shyue/Zotero/storage/49VJ2226/Ramirez et al. - 2015 - Effect of disorder on the metal-insulator transiti.pdf},
  journal = {Physical Review B},
  language = {en},
  number = {20}
}

@article{ramosCorrelatingIonMobility2018,
  title = {Correlating {{Ion Mobility}} and {{Single Crystal Structure}} in {{Sodium}}-{{Ion Chalcogenide}}-{{Based Solid State Fast Ion Conductors}}: {{Na11Sn2PnS12}} ({{Pn}} = {{Sb}}, {{P}})},
  shorttitle = {Correlating {{Ion Mobility}} and {{Single Crystal Structure}} in {{Sodium}}-{{Ion Chalcogenide}}-{{Based Solid State Fast Ion Conductors}}},
  author = {Ramos, Erika P. and Zhang, Zhizhen and Assoud, Abdeljalil and Kaup, Kavish and Lal{\`e}re, Fabien and Nazar, Linda F.},
  year = {2018},
  month = nov,
  volume = {30},
  pages = {7413--7417},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.8b02077},
  file = {/Users/shyue/Zotero/storage/77NTIXJ7/Ramos et al. - 2018 - Correlating Ion Mobility and Single Crystal Struct.pdf;/Users/shyue/Zotero/storage/9A7BCY74/acs.chemmater.html},
  journal = {Chemistry of Materials},
  number = {21}
}

@article{ramprasadMachineLearningMaterials2017,
  title = {Machine {{Learning}} and {{Materials Informatics}}: {{Recent Applications}} and {{Prospects}}},
  author = {Ramprasad, Rampi and Batra, Rohit and Pilania, Ghanshyam and {Mannodi-Kanakkithodi}, Arun and Kim, Chiho},
  year = {2017},
  abstract = {Propelled partly by the Materials Genome Initiative, and partly by the algorithmic developments and the resounding successes of data-driven efforts in other domains, informatics strategies are beginning to take shape within materials science. These approaches lead to surrogate machine learning models that enable rapid predictions based purely on past data rather than by direct experimentation or by computations/simulations in which fundamental equations are explicitly solved. Data-centric informatics methods are becoming useful to determine material properties that are hard to measure or compute using traditional methods\textendash due to the cost, time or effort involved\textendash but for which reliable data either already exists or can be generated for at least a subset of the critical cases. Predictions are typically interpolative, involving fingerprinting a material numerically first, and then following a mapping (established via a learning algorithm) between the fingerprint and the property of interest. Fingerprints may be of many types and scales, as dictated by the application domain and needs. Predictions may also be extrapolative\textendash extending into new materials spaces\textendash provided prediction uncertainties are properly taken into account. This article attempts to provide an overview of some of the recent successful data-driven "materials informatics" strategies undertaken in the last decade, and identifies some challenges the community is facing and those that should be overcome in the near future.},
  file = {/Users/shyue/Zotero/storage/C7F9Z28T/2017 - Ramprasad et al. - Unknown.pdf}
}

@article{ramprasadNewPerspectiveFormation2012,
  title = {New {{Perspective}} on {{Formation Energies}} and {{Energy Levels}} of {{Point Defects}} in {{Nonmetals}}},
  author = {Ramprasad, R. and Zhu, H. and Rinke, Patrick and Scheffler, Matthias},
  year = {2012},
  month = feb,
  volume = {108},
  pages = {066404},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.108.066404},
  file = {/Users/shyue/Zotero/storage/HRYP96ME/2012 - Ramprasad et al. - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {6}
}

@article{ramzanFerromagnetismPotentialCathode2009,
  title = {Ferromagnetism in the Potential Cathode Material {{LiNaFePO}} 4 {{F}}},
  author = {Ramzan, M. and Ahuja, R.},
  year = {2009},
  month = jul,
  volume = {87},
  pages = {18001},
  issn = {0295-5075},
  doi = {10.1209/0295-5075/87/18001},
  abstract = {We present the ab initio study of the cathode material LiNaFePO4F, which is suitable for rechargeable batteries. Our calculations reveal the ferromagnetic order to be the ground state of this material. We also predict more than 5.0V intercalation voltage of this material for sodium-ion batteries. The low cost of sodium iron fluorophasphate batteries and more than 5.0V intercalation voltage makes it the more suitable candidate, commercially and scientifically, than any other cathode materials for rechargeable batteries.},
  file = {/Users/shyue/Zotero/storage/J2BRJSKD/2009 - Ramzan, Ahuja - EPL (Europhysics Letters).pdf},
  journal = {EPL (Europhysics Letters)},
  number = {1}
}

@article{ramzanHybridDensityFunctional2011,
  title = {Hybrid {{Density Functional Calculations}} and {{Molecular Dynamics Study}} of {{Lithium Fluorosulphate}}, {{A Cathode Material}} for {{Lithium}}-{{Ion Batteries}}},
  author = {Ramzan, Muhammad and Leb{\`e}gue, S{\'e}bastien and Kang, Tae W. and Ahuja, Rajeev},
  year = {2011},
  month = jan,
  pages = {110112133748094},
  issn = {1932-7447},
  doi = {10.1021/jp110625a},
  file = {/Users/shyue/Zotero/storage/HIDTUGEG/2011 - Ramzan et al. - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C},
  language = {EN}
}

@article{ramzanHybridDensityFunctional2012,
  title = {Hybrid {{Density Functional}} and {{Molecular Dynamics Study}} of {{Promising Hydrogen Storage Materials}}: {{Double Metal Amidoboranes}} and {{Metal Amidoborane Ammoniates}}},
  author = {Ramzan, Muhammad and Ahuja, Rajeev},
  year = {2012},
  month = aug,
  volume = {116},
  pages = {17351--17359},
  issn = {1932-7447},
  doi = {10.1021/jp304261f},
  file = {/Users/shyue/Zotero/storage/2AZIDYV6/2012 - Ramzan, Ahuja - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C},
  number = {33}
}

@article{ramzanInitioStudyLithium2009,
  title = {Ab Initio Study of Lithium and Sodium Iron Fluorophosphate Cathodes for Rechargeable Batteries},
  author = {Ramzan, M. and Leb{\`e}gue, S. and Ahuja, R.},
  year = {2009},
  volume = {94},
  pages = {151904},
  issn = {00036951},
  doi = {10.1063/1.3119704},
  abstract = {The cathode materials Li2FePO4F and Na2FePO4F are studied by means of ab initio calculations. The generalized gradient approximation GGA and GGA+U are used to describe the crystal structures, and the electronic and magnetic properties of Li2FePO4F, Na2FePO4F, LiFePO4F, and NaFePO4F. Since only the lattice parameters are known for Li2FePO4F, our calculations predict the corresponding atomic positions, and reveal that the iron atom state FeIII or FeII is changed during the reaction, which is of importance to understand the reactions taking place in rechargeable batteries. Finally, our calculated intercalation voltage with the GGA+U approximation is in good agreement with experimental value.},
  file = {/Users/shyue/Zotero/storage/FKC7SNXY/2009 - Ramzan, Lebègue, Ahuja - Applied Physics Letters(2).pdf;/Users/shyue/Zotero/storage/S3R7QSPH/2009 - Ramzan, Lebègue, Ahuja - Applied Physics Letters.pdf},
  journal = {Applied Physics Letters},
  number = {15}
}

@article{randstromEffectWaterOxygen2008,
  title = {Effect of Water and Oxygen Traces on the Cathodic Stability of {{N}}-Alkyl-{{N}}-Methylpyrrolidinium Bis(Trifluoromethanesulfonyl)Imide},
  author = {Randstr{\"o}m, S and Montanino, M and Appetecchi, GB and Lagergrenb, C and Morenoa, A and Passerini, S},
  year = {2008},
  volume = {53},
  pages = {6397--6401},
  doi = {10.1016/j.electacta.2008.04.058},
  journal = {Electrochimica Acta}
}

@article{rangarjanAutomatedIdentificationEnergetically2013,
  title = {Automated Identification of Energetically Feasible Mechanisms of Complex Reaction Networks in Heterogeneous Catalysis: {{Application}} to Glycerol Conversion on Transition Metals},
  author = {Rangarjan, Srinivas and Brydon, Robert and Bhan, Aditya and Daoutidis, Prodromos},
  year = {2013},
  issn = {1463-9262},
  doi = {10.1039/c3gc41386a},
  abstract = {An automated method is presented to identify energetically feasible mechanisms of heterogeneous catalytic systems comprising of several thousand reactions and species. Specifically, it combines automated rule-based network generation of complex networks with semi-empirical estimation of thermochemical properties to (a) generate large reaction networks, (b) calculate thermochemistry and activation barriers of each step on-the-fly, and (c) identify energetically feasible pathways and mechanisms to experimentally observed products. This method is applied to analyze the mechanism of glycerol conversion on transition metal catalysts for which a network of 3300 reactions and 500 species was generated. Using (i) group additivity methods for calculating reaction and species energies, (ii) linear free energy relationships for activation barriers, and (iii) linear scaling relationships for comparative assessment of energetics of species on different transition metals, the energetically feasible pathways for forming C\textendash C scission and C\textendash O scission products (syngas and propane diol, respectively) are identified on platinum, palladium, rhodium, and ruthenium catalysts. Our results indicate that (a) C\textendash C scission products are preferred on platinum and palladium, (b) rhodium and ruthenium will have a comparatively higher selectivity for C\textendash O scission products, and (c) glycerol tends to undergo several dehydrogenation steps prior to undergoing C\textendash C scission, which are all consistent with experimental observations and DFT calculations. We propose that this method can be used to screen a large number of pathways in complex catalytic networks and to thereby identify the dominant modes in the system, because it is fast and scalable in handling larger networks, flexible in accommodating different types of semi-empirical correlations, and generic in handling any catalytic chemistry.},
  file = {/Users/shyue/Zotero/storage/JQ93B6S5/2013 - Rangarjan et al. - Green Chemistry.pdf},
  journal = {Green Chemistry}
}

@article{rangasamyIodideBasedLiSuperionic2015,
  title = {An {{Iodide}}-{{Based Li}} 7 {{P}} 2 {{S}} 8 {{I Superionic Conductor}}},
  author = {Rangasamy, Ezhiylmurugan and Liu, Zengcai and Gobet, Mallory and Pilar, Kartik and Sahu, Gayatri and Zhou, Wei and Wu, Hui and Greenbaum, Steve and Liang, Chengdu},
  year = {2015},
  volume = {137},
  pages = {1384--1387},
  issn = {0002-7863},
  doi = {10.1021/ja508723m},
  abstract = {In an example of stability from instability, a Li7P2S8I solid-state Li-ion conductor derived from {$\beta$}-Li3PS4 and LiI demonstrates electrochemical stability up to 10 V vs Li/Li+. The oxidation instability of I is subverted via its incorporation into the coordinated structure. The inclusion of I also creates stability with the metallic Li anode while simultaneously enhancing the interfacial kinetics and ionic conductivity. Low-temperature membrane processability enables facile fabrication of dense membranes, making this conductor suitable for industrial adoption.},
  file = {/Users/shyue/Zotero/storage/M2XIH3XZ/2015 - Rangasamy et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {4}
}

@article{rangasamyRoleLiConcentration2012,
  title = {The Role of {{Al}} and {{Li}} Concentration on the Formation of Cubic Garnet Solid Electrolyte of Nominal Composition {{Li7La3Zr2O12}}},
  author = {Rangasamy, Ezhiyl and Wolfenstine, Jeff and Sakamoto, Jeffrey},
  year = {2012},
  volume = {206},
  pages = {28--32},
  issn = {01672738},
  doi = {10.1016/j.ssi.2011.10.022},
  file = {/Users/shyue/Zotero/storage/U6CYSHX5/2012 - Rangasamy, Wolfenstine, Sakamoto - Solid State Ionics(2).pdf},
  journal = {Solid State Ionics}
}

@article{raoComprehensiveStudySolvation2008,
  title = {Comprehensive Study on the Solvation of Mono- and Divalent Metal Cations: {{Li}}+, {{Na}}+, {{K}}+, {{Be2}}+, {{Mg2}}+ and {{Ca2}}+.},
  author = {Rao, J Srinivasa and Dinadayalane, T C and Leszczynski, Jerzy and Sastry, G Narahari},
  year = {2008},
  month = dec,
  volume = {112},
  pages = {12944--53},
  issn = {1520-5215},
  doi = {10.1021/jp8032325},
  abstract = {Hydration of mono- and divalent metal ions (Li(+), Na(+), K(+), Be(2+), Mg(2+) and Ca(2+)) has been studied using the DFT (B3LYP), second-order M\o ller-Plesset (MP2) and CCSD(T) perturbation theory as well as the G3 quantum chemical methods. Double-zeta and triple-zeta basis sets containing both (multiple) polarization and diffuse functions were applied. Total and sequential binding energies are evaluated for all metal-water clusters containing 1-6 water molecules. Total binding energies predicted at lower levels of theory are compared with those from the high level G3 calculations, whereas the sequential binding energies are compared with available experimental values. An increase in the quality of the basis set from double-zeta to triple-zeta has a significant effect on the sequential binding energies, irrespective of the geometries used. Within the same group (I or II), the sequential binding energy predictions at the MP2 and B3LYP vary appreciably. We noticed that, for each addition of a water molecule, the change of the M-O distance in metal-water clusters is higher at the B3LYP than at the MP2 level. The charge of the metal ion decreases monotonically as the number of water molecules increase in the complex.},
  file = {/Users/shyue/Zotero/storage/TW8F5I4V/2008 - Rao et al. - The journal of physical chemistry. A.pdf},
  journal = {The journal of physical chemistry. A},
  keywords = {Beryllium,Beryllium: chemistry,Calcium,Calcium: chemistry,Cations,Divalent,Divalent: chemistry,Kinetics,Lithium,Lithium: chemistry,Magnesium,Magnesium: chemistry,Metals,Metals: chemistry,Models,Molecular,Molecular Conformation,Monovalent,Monovalent: chemistry,Potassium,Potassium: chemistry,Sodium,Sodium: chemistry,Thermodynamics},
  number = {50},
  pmid = {18834092}
}

@article{raoNaGeTi2017,
  title = {Na 3+x {{M}} x {{P}} 1-x {{S}} 4 ({{M}} = {{Ge}} 4+ , {{Ti}} 4+ , {{Sn}} 4+ ) Enables High Rate All-Solid-State {{Na}}-Ion Batteries {{Na}} 2+2{$\delta$} {{Fe}} 2-{$\delta$} ({{SO}} 4 ) 3 |{{Na}} 3+x {{M}} x {{P}} 1-x {{S}} 4 |{{Na}} 2 {{Ti}} 3 {{O}} 7},
  author = {Rao, Rayavarapu Prasada and Chen, Haomin and Wong, Lee Loong and Adams, Stefan},
  year = {2017},
  volume = {5},
  pages = {3377--3388},
  issn = {2050-7488},
  doi = {10.1