text:
= {We present the Python Materials Genomics (pymatgen) library, a robust, open-source Python library for materials analysis. A key enabler in high-throughput computational materials science efforts is a robust set of software tools to perform initial setup for the calculations (e.g., generation of structures and necessary input files) and post-calculation analysis to derive useful material properties from raw calculated data. The pymatgen library aims to meet these needs by (1) defining core Python objects for materials data representation, (2) providing a well-tested set of structure and thermodynamic analyses relevant to many applications, and (3) establishing an open platform for researchers to collaboratively develop sophisticated analyses of materials data obtained both from first principles calculations and experiments. The pymatgen library also provides convenient tools to obtain useful materials data via the Materials Project's REpresentational State Transfer (REST) Application Programming Interface (API). As an example, using pymatgen's interface to the Materials Project's RESTful API and phasediagram package, we demonstrate how the phase and electrochemical stability of a recently synthesized material, Li 4SnS4, can be analyzed using a minimum of computing resources. We find that Li4SnS4 is a stable phase in the Li-Sn-S phase diagram (consistent with the fact that it can be synthesized), but the narrow range of lithium chemical potentials for which it is predicted to be stable would suggest that it is not intrinsically stable against typical electrodes used in lithium-ion batteries. ?? 2012 Elsevier B.V. All rights reserved.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/DRU8B3V4/2013 - Ong et al. - Computational Materials Science.pdf},
  journal = {Computational Materials Science},
  keywords = {corresponding,Design,High-throughput,Materials,Project,Thermodynamics}
}

@article{ongThermalStabilitiesDelithiated2010,
  title = {Thermal Stabilities of Delithiated Olivine {{MPO4}} ({{M}}={{Fe}}, {{Mn}}) Cathodes Investigated Using First Principles Calculations},
  author = {Ong, Shyue Ping and Jain, Anubhav and Hautier, Geoffroy and Kang, Byoungwoo and Ceder, Gerbrand},
  year = {2010},
  month = mar,
  volume = {12},
  pages = {427--430},
  issn = {13882481},
  doi = {10.1016/j.elecom.2010.01.010},
  abstract = {We present an analysis of the thermal reduction of delithiated LiMnPO4 and LiFePO4 based on the quarternary phase diagrams as calculated from first principles. Our results confirm the recent experimental findings that MnPO4 decomposes at a much lower temperature than FePO4, thereby potentially posing larger safety issues for LiMnPO4 cathodes. We find that while substantial oxygen is released as MnPO4 reduces to Mn2P2O7, the mixed valence phases that form in the decomposition process of FePO4 limit the amount of oxygen evolved.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/CU2644MH/2010 - Ong et al. - Electrochemistry Communications(2).pdf},
  journal = {Electrochemistry Communications},
  number = {3}
}

@article{ongVoltageStabilityDiffusion2011,
  title = {Voltage, Stability and Diffusion Barrier Differences between Sodium-Ion and Lithium-Ion Intercalation Materials},
  author = {Ong, Shyue Ping and Chevrier, Vincent L. and Hautier, Geoffroy and Jain, Anubhav and Moore, Charles and Kim, Sangtae and Ma, Xiaohua and Ceder, Gerbrand},
  year = {2011},
  month = aug,
  volume = {4},
  pages = {3680--3688},
  issn = {1754-5692},
  doi = {10.1039/c1ee01782a},
  abstract = {To evaluate the potential of Na-ion batteries, we contrast in this work the difference between Na-ion and Li-ion based intercalation chemistries in terms of three key battery properties\textemdash voltage, phase stability and diffusion barriers. The compounds investigated comprise the layered AMO2 and AMS2 structures, the olivine and maricite AMPO4 structures, and the NASICON A3V2(PO4)3 structures. The calculated Na voltages for the compounds investigated are 0.18\textendash 0.57 V lower than that of the corresponding Li voltages, in agreement with previous experimental data. We believe the observed lower voltages for Na compounds are predominantly a cathodic effect related to the much smaller energy gain from inserting Na into the host structure compared to inserting Li. We also found a relatively strong dependence of battery properties on structural features. In general, the difference between the Na and Li voltage of the same structure, DVNa\textendash Li, is less negative for the maricite structures preferred by Na, and more negative for the olivine structures preferred by Li. The layered compounds have the most negative DVNa\textendash Li. In terms of phase stability, we found that open structures, such as the layered and NASICON structures, that are better able to accommodate the larger Na+ ion generally have both Na and Li versions of the same compound. For the close-packed AMPO4 structures, our results show that Na generally prefers the maricite structure, while Li prefers the olivine structure, in agreement with previous experimental work. We also found surprising evidence that the barriers for Na+ migration can potentially be lower than that for Li+ migration in the layered structures. Overall, our findings indicate that Na-ion systems can be competitive with Li-ion systems.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/CZXTD7CU/Ong et al. - 2011 - Voltage, stability and diffusion barrier differenc.pdf},
  journal = {Energy \& Environmental Science},
  language = {en},
  number = {9}
}

@article{onoCrystalStructureElectric2002,
  title = {Crystal {{Structure}}, {{Electric}} and {{Magnetic Properties}} of {{Layered Cobaltite}} {$\beta$}-{{NaxCoO2}}},
  author = {Ono, Yasuhiro and Ishikawa, Ryuji and Miyazaki, Yuzuru and Ishii, Yoshinobu and Morii, Yukio and Kajitani, Tsuyoshi},
  year = {2002},
  month = jun,
  volume = {166},
  pages = {177--181},
  issn = {00224596},
  doi = {10.1006/jssc.2002.9578},
  file = {/Users/shyue/Zotero/storage/MEWNR3GI/2002 - Ono et al. - Journal of Solid State Chemistry.pdf},
  journal = {Journal of Solid State Chemistry},
  keywords = {layered cobaltite,mixed valence,mixed valence.,na x coo 2,NaxCoO2,neutron di4raction,neutron diffraction,terial,thermoelectric ma-,thermoelectric material},
  number = {1}
}

@book{onoderaReverseMonteCarlo2012,
  title = {Reverse {{Monte Carlo}} Modeling of {{Li2S}}-{{P2S5}} Superionic Conductors},
  author = {Onodera, Y and Mori, K and Otomo, T and Hannon, a C and Sugiyama, M and Fukunaga, T},
  year = {2012},
  volume = {340},
  doi = {10.1088/1742-6596/340/1/012058},
  file = {/Users/shyue/Zotero/storage/25YPI697/2012 - Onodera et al. - Journal of Physics Conference Series.pdf}
}

@article{onoElectronicBandStructure2006,
  title = {Electronic Band Structure and {{Li}} Diffusion Paths in ({{LaLi}}){{TiO3}}},
  author = {Ono, Shinji and Seki, Yusuke and Kashida, Shoji and Kobayashi, Michisuke},
  year = {2006},
  volume = {177},
  pages = {1145--1148},
  doi = {10.1016/j.ssi.2006.04.030},
  abstract = {The electronic structure and the Li diffusion paths in the lithium doped lanthanum titanate have been studied. The band dispersion and the density of states (DOS) are calculated using the linear-muffin-tin-orbital (LMTO) method. The model structure used contains La-rich and La deficient layers, with the 2ap \texttimes{} 2ap \texttimes{} 2ap unit cell and base centered C symmetry. The primitive cell contains 20 atoms represented by La3LiTi4O12. The energy contour map, where Li ions are assumed to move within the La-deficient (002) layer, shows that the stable position of Li ions is off centers of the vacant La sites and that Li ions migrate through the bottlenecks at 2c sites surrounded by four oxygen ions.},
  file = {/Users/shyue/Zotero/storage/FXU6NZJH/2006 - Ono et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {Electronic structure,Lithium doped lanthanum titanate,Superionic conductors},
  number = {13-14}
}

@article{onsagerElectricMomentsMolecules1936,
  title = {Electric {{Moments}} of {{Molecules}} in {{Liquids}}},
  author = {Onsager, Lars},
  year = {1936},
  month = aug,
  volume = {58},
  pages = {1486--1493},
  doi = {10.1021/ja01299a050},
  file = {/Users/shyue/Zotero/storage/P5Y89ISB/1936 - Onsager - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {8}
}

@article{opazoOxygenvacancyTuningMagnetism2019,
  title = {Oxygen-Vacancy Tuning of Magnetism in {{SrTi0}}.{{75Fe0}}.{{125Co0}}.{{125O3}}-{$\delta$} Perovskite},
  author = {Opazo, M. A. and Ong, S. P. and Vargas, P. and Ross, C. A. and Florez, J. M.},
  year = {2019},
  month = jan,
  volume = {3},
  pages = {014404},
  issn = {2475-9953},
  doi = {10.1103/PhysRevMaterials.3.014404},
  abstract = {We use density functional theory to calculate the structure, band-gap, and magnetic properties of oxygendeficient SrTi1-x-yFexCoyO3-{$\delta$} with x = y = 0.125 and {$\delta$} = \{0, 0.125, 0.25\}. The valence and the high or low spin states of the Co and Fe ions, as well as the lattice distortion and the band gap, depend on the oxygen deficiency, on the locations of the vacancies, and on the direction of the Fe-Co axis. A charge redistribution that resembles a self-regulatory response lies behind the valence spin-state changes. Ferromagnetism dominates, and both the magnetization and the band gap are greatest at {$\delta$} = 0.125. This qualitatively mimics the previously reported magnetization measured for SrTiFeO3-{$\delta$}, which was maximum at an intermediate deposition pressure of oxygen.},
  file = {/Users/shyue/Zotero/storage/7JF626EW/2019 - Opazo et al. - Physical Review Materials.pdf},
  journal = {Physical Review Materials},
  number = {1}
}

@article{oranskaiaSuppressingXMigrationsEnhancing2019,
  title = {Suppressing {{X}}-{{Migrations}} and {{Enhancing}} the {{Phase Stability}} of {{Cubic FAPbX3}} ({{X}} = {{Br}}, {{I}})},
  author = {Oranskaia, Aleksandra and Schwingenschl{\"o}gl, Udo},
  year = {2019},
  month = jul,
  volume = {0},
  pages = {1901411},
  issn = {1614-6832},
  doi = {10.1002/aenm.201901411},
  abstract = {Abstract Chemical bonding of formamidinium (FA) with the inorganic perovskite skeleton of FAPbX3 (X = Br, I) is studied with emphasis on the differences to methylammonium: stronger hydrogen bonding, the presence of {$\pi$}-anion bonding, and more sterically hindered motion inside the perovskite inorganic cage. Organic cation dopants fitting in the perovskite cubic cell and being capable of hydrogen and halogen bonding with overall doubled bonding strength as compared to FA are proposed. They are shown to suppress not only X-migrations but also the undesirable {$\alpha$}?{$\delta$} phase transition of FAPbI3. In addition, a possible atomistic explanation of the champion solar cell efficiency achieved experimentally is developed.},
  file = {/Users/shyue/Zotero/storage/PRAAYMQU/Oranskaia and Schwingenschlögl - 2019 - Suppressing X-Migrations and Enhancing the Phase S.pdf;/Users/shyue/Zotero/storage/JB2FPUE7/aenm.html},
  journal = {Advanced Energy Materials},
  keywords = {halogen bonding,halogen migration,hybrid perovskite,hydrogen bonding,organic cation,phase transition},
  number = {0}
}

@book{orchinAtomicOrbitalTheory2005,
  title = {Atomic {{Orbital Theory}}},
  author = {{Orchin}},
  year = {2005},
  file = {/Users/shyue/Zotero/storage/J6ANRF9F/2005 - Orchin - Unknown.pdf}
}

@article{orikasaTransientPhaseChange2013,
  title = {Transient {{Phase Change}} in {{Two Phase Reaction}} between {{LiFePO}} 4 and {{FePO}} 4 under {{Battery Operation}}},
  author = {Orikasa, Yuki and Maeda, Takehiro and Koyama, Yukinori and Murayama, Haruno and Fukuda, Katsutoshi and Tanida, Hajime and Arai, Hajime and Matsubara, Eiichiro and Uchimoto, Yoshiharu and Ogumi, Zempachi},
  year = {2013},
  month = apr,
  volume = {25},
  pages = {1032--1039},
  issn = {0897-4756},
  doi = {10.1021/cm303411t},
  abstract = {Transient states of phase transition in LiFePO4/FePO4 for lithium ion battery positive electrodes are investigated by timeresolved measurements. To directly detect changes in electronic and crystal structures under battery operation, in situ time-resolved X-ray absorption and diffraction measurements are performed, respectively. The phase fraction change estimated by the iron valence change is similar to the electrochemically expected change. The transient change of lattice constant during two phase reaction is clearly observed by the time-resolved X-ray diffraction measurement. The nonequilibrium lithium extraction behavior deviates from the thermodynamic diagram of the two phase system, resulting in continuous phase transition during electrochemical reactions.},
  file = {/Users/shyue/Zotero/storage/NEUEE5SY/2013 - Orikasa et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {lithium ion battery,nonequilibrium state,phase transition,time-resolved measurement},
  number = {7}
}

@article{orozcoTheoreticalMethodsDescription2000,
  title = {Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems},
  author = {Orozco, M and Luque, F J},
  year = {2000},
  month = jan,
  volume = {100},
  pages = {4187--4225},
  issn = {1520-6890},
  file = {/Users/shyue/Zotero/storage/CGTV3B7C/2000 - Orozco, Luque - Chemical reviews.pdf},
  journal = {Chemical reviews},
  number = {1}
}

@article{orthackerDiffusiondefiningAtomicscaleSpinodal2018,
  title = {Diffusion-Defining Atomic-Scale Spinodal Decomposition within Nanoprecipitates},
  author = {Orthacker, Angelina and Haberfehlner, Georg and Taendl, Johannes and Poletti, Maria C. and Sonderegger, Bernhard and Kothleitner, Gerald},
  year = {2018},
  month = dec,
  volume = {17},
  pages = {1101--1107},
  issn = {1476-1122},
  doi = {10.1038/s41563-018-0209-z},
  file = {/Users/shyue/Zotero/storage/EKDHG3FT/2018 - Orthacker et al. - Nature Materials.pdf},
  journal = {Nature Materials},
  number = {12}
}

@article{osterheldLiquidusDiagramSystem1968,
  title = {Liquidus {{Diagram For System Lithium Orthophosphate}}-{{Lithium Metaphosphate}}},
  author = {Osterheld, R K},
  year = {1968},
  volume = {30},
  pages = {3173--3174},
  issn = {0022-1902},
  journal = {J. Inorg. Nucl. Chem.},
  number = {12}
}

@article{osullivanInterfaceControlChemical2016,
  title = {Interface Control by Chemical and Dimensional Matching in an Oxide Heterostructure},
  author = {O'Sullivan, Marita and Hadermann, Joke and Dyer, Matthew S and Turner, Stuart and Alaria, Jonathan and Manning, Troy D and Abakumov, Artem M and Claridge, John B and Rosseinsky, Matthew J},
  year = {2016},
  month = feb,
  volume = {8},
  pages = {347--353},
  issn = {1755-4330},
  doi = {10.1038/nchem.2441},
  abstract = {Interfaces between different materials underpin both new scientific phenomena, such as the emergent behaviour at oxide interfaces, and key technologies, such as that of the transistor. Control of the interfaces between materials with the same crystal structures but different chemical compositions is possible in many materials classes, but less progress has been made for oxide materials with different crystal structures. We show that dynamical self-organization during growth can create a coherent interface between the perovskite and fluorite oxide structures, which are based on different structural motifs, if an appropriate choice of cations is made to enable this restructuring. The integration of calculation with experimental observation reveals that the interface differs from both the bulk components and identifies the chemical bonding requirements to connect distinct oxide structures.},
  file = {/Users/shyue/Zotero/storage/BMYSPHIA/2016 - O'Sullivan et al. - Nature Chemistry.pdf},
  journal = {Nature Chemistry},
  number = {4}
}

@article{ouyangSmallPolaronMigration2009,
  title = {Small Polaron Migration in {{LixMn2O4}}: {{From}} First Principles Calculations},
  author = {Ouyang, Chuying and Du, Yanlan and Shi, Siqi and Lei, Minsheng},
  year = {2009},
  month = jul,
  volume = {373},
  pages = {2796--2799},
  issn = {03759601},
  doi = {10.1016/j.physleta.2009.05.071},
  file = {/Users/shyue/Zotero/storage/KS92PVSK/2009 - Ouyang et al. - Physics Letters A.pdf},
  journal = {Physics Letters A},
  keywords = {jahn,migration energy barrier,teller small polaron},
  number = {31}
}

@article{ovsyannikovHighhardnessCeramicsBased2017,
  title = {High-Hardness Ceramics Based on Boron Carbide Fullerite Derivatives},
  author = {Ovsyannikov, D. A. and Popov, M. Yu. and Perfilov, S. A. and Prokhorov, V. M. and Kulnitskiy, B. A. and Perezhogin, I. A. and Blank, V. D.},
  year = {2017},
  month = feb,
  volume = {59},
  pages = {327--330},
  issn = {1063-7834, 1090-6460},
  doi = {10.1134/S1063783417020214},
  abstract = {A new type of ceramics based on the phases of fullerite derivatives and boron carbide B4C is obtained. The material is synthesized at a temperature of 1500 K and a relatively low pressure of 4 GPa; it has a high hardness of 45 GPa and fracture toughness of 15 MPa m1/2.},
  file = {/Users/shyue/Zotero/storage/LJW9HRBM/Ovsyannikov et al. - 2017 - High-hardness ceramics based on boron carbide full.pdf},
  journal = {Physics of the Solid State},
  language = {en},
  number = {2}
}

@article{oyamaSodiumIntercalationMechanism2016,
  title = {Sodium {{Intercalation Mechanism}} of 3.8 {{V Class Alluaudite Sodium Iron Sulfate}}},
  author = {Oyama, Gosuke and Pecher, Oliver; and Griffith, Kent J. and Nishimura, Shin-ichi and Pigliapochi, Roberta and Grey, Clare P. and Yamada, Atsuo},
  year = {2016},
  month = aug,
  volume = {28},
  pages = {5321--5328},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b01091},
  file = {/Users/shyue/Zotero/storage/Q8RP556R/2016 - Oyama et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {15}
}

@article{ozgurComprehensiveReviewZnO2005,
  title = {A Comprehensive Review of {{ZnO}} Materials and Devices},
  author = {{\"O}zg{\"u}r, {\"U}. and Alivov, Ya. I. and Liu, C. and Teke, A. and Reshchikov, M. A. and Do{\u g}an, S. and Avrutin, V. and Cho, S.-J. and Morko{\c c}, H.},
  year = {2005},
  month = aug,
  volume = {98},
  pages = {041301},
  issn = {00218979},
  doi = {10.1063/1.1992666},
  abstract = {The semiconductor ZnO has gained substantial interest in the research community in part because of its large exciton binding energy 60 meV which could lead to lasing action based on exciton recombination even above room temperature. Even though research focusing on ZnO goes back many decades, the renewed interest is fueled by availability of high-quality substrates and reports of p-type conduction and ferromagnetic behavior when doped with transitions metals, both of which remain controversial. It is this renewed interest in ZnO which forms the basis of this review. As mentioned already, ZnO is not new to the semiconductor field, with studies of its lattice parameter dating back to 1935 by Bunn Proc. Phys. Soc. London 47, 836 1935, studies of its vibrational properties with Raman scattering in 1966 by Damen et al. Phys. Rev. 142, 570 1966, detailed optical studies in 1954 by Mollwo Z. Angew. Phys. 6, 257 1954, and its growth by chemical-vapor transport in 1970 by Galli and Coker Appl. Phys. Lett. 16, 439 1970. In terms of devices, Au Schottky barriers in 1965 by Mead Phys. Lett. 18, 218 1965, demonstration of light-emitting diodes 1967 by Drapak Semiconductors 2, 624 1968, in which Cu2O was used as the p-type material, metal-insulator-semiconductor structures 1974 by Minami et al. Jpn. J. Appl. Phys. 13, 1475 1974, ZnO/ZnSe n-p junctions 1975 by Tsurkan et al. Semiconductors 6, 1183 1975, and Al/Au Ohmic contacts by Brillson J. Vac. Sci. Technol. 15, 1378 1978 were attained. The main obstacle to the development of ZnO has been the lack of reproducible and low-resistivity p-type ZnO, as recently discussed by Look and Claflin Phys. Status Solidi B 241, 624 2004. While ZnO already has many industrial applications owing to its piezoelectric properties and band gap in the near ultraviolet, its applications to optoelectronic devices has not yet materialized due chiefly to the lack of p-type epitaxial layers. Very high quality what used to be called whiskers and platelets, the nomenclature for which gave way to nanostructures of late, have been prepared early on and used to deduce much of the principal properties of this material, particularly in terms of optical processes. The suggestion of attainment of p-type conductivity in the last few years has rekindled the long-time, albeit dormant, fervor of exploiting this material for optoelectronic applications. The attraction can simply be attributed to the large exciton binding energy of 60 meV of ZnO potentially paving the way for efficient room-temperature exciton-based emitters, and sharp transitions facilitating very low threshold semiconductor lasers. The field is also fueled by theoretical predictions and perhaps experimental confirmation of ferromagnetism at room temperature for potential spintronics applications. This review gives an in-depth discussion of the mechanical, chemical, electrical, and optical properties of ZnO in addition to the technological issues such as growth, defects, p-type doping, band-gap engineering, devices, and nanostructures.},
  file = {/Users/shyue/Zotero/storage/QITRWPYQ/2005 - Özgür et al. - Journal of Applied Physics.pdf},
  journal = {Journal of Applied Physics},
  language = {en},
  number = {4}
}

@article{ozolinsCuAuAgAuCuAg1997,
  title = {Cu-{{Au}}, {{Ag}}-{{Au}}, {{Cu}}-{{Ag}} and {{Ni}}-{{Au}} Intermetallics: {{First}}-Principles Study of Phase Diagrams and Structures},
  author = {Ozolins, V. and Wolverton, C. and Zunger, A.},
  year = {1997},
  volume = {57},
  pages = {19},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.57.6427},
  abstract = {The classic metallurgical systems \textendash{} noble metal alloys \textendash{} that have formed the benchmark for various alloy theories, are revisited. First-principles fully relaxed general potential LAPW total energies of a few ordered structures are used as input to a mixed-space cluster expansion calculation to study the phase stability, thermodynamic properties and bond lengths in Cu-Au, Ag-Au, Cu-Ag and Ni-Au alloys. (i) Our theoretical calculations correctly reproduce the tendencies of Ag-Au and Cu-Au to form compounds and Ni-Au and Cu-Ag to phase separate at T=0 K. (ii) Of all possible structures, Cu/sub 3/Au (L1/sub 2/) and CuAu (L1/sub 0/) are found to be the most stable low-temperature phases of Cu/sub 1-x/Au/sub x/ with transition temperatures of 530 K and 660 K, respectively, compared to the experimental values 663 K and 670 K. The significant improvement over previous first-principles studies is attributed to the more accurate treatment of atomic relaxations in the present work. (iii) LAPW formation enthalpies demonstrate that L1/sub 2/, the commonly assumed stable phase of CuAu/sub 3/, is not the ground state for Au-rich alloys, but rather that ordered \textbackslash textless100\textbackslash textgreater superlattices are stabilized. (iv) We extract the non-configurational (e.g., vibrational) entropies of formation and obtain large values for the size mismatched systems: 0.48 k/sub B//atom in Ni/sub 0.5/Au/sub 0.5/ (T=1100 K), 0.37 k/sub B//atom in Cu/sub 0.14/Ag/sub 0.86/ (T=1052 K), and 0.16 k/sub B//atom in Cu/sub 0.5/Au/sub 0.5/ (T=800 K). (v) Using 8 atom/cell special quasirandom structures we study the bond lengths in disordered Cu-Au and Ni-Au alloys and obtain good qualitative agreement with recent EXAFS measurements.},
  file = {/Users/shyue/Zotero/storage/SEPCEPTR/1997 - Ozolins, Wolverton, Zunger - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {11}
}

@article{padburyLithiumOxygenBatteries2011,
  title = {Lithium\textendash Oxygen Batteries\textemdash{{Limiting}} Factors That Affect Performance},
  author = {Padbury, Richard and Zhang, Xiangwu},
  year = {2011},
  month = may,
  volume = {196},
  pages = {4436--4444},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2011.01.032},
  file = {/Users/shyue/Zotero/storage/29PQVDME/2011 - Padbury, Zhang - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {lithium,oxygen battery},
  number = {10}
}

@article{padhiPhosphoolivinesPositiveElectrodeMaterials1997,
  title = {Phospho-Olivines as {{Positive}}-{{Electrode Materials}} for {{Rechargeable Lithium Batteries}}},
  author = {Padhi, AK and Nanjundaswamya, KS and Goodenough, JB},
  year = {1997},
  month = jan,
  volume = {144},
  pages = {1188--1194},
  issn = {1540-7330},
  abstract = {Individuals with Autism Spectrum Disorder often display deficits in eye contact that limit communicating with others, completing tasks, and attending to relevant stimuli. The participant in this study was a two-and-a-half-year-old boy with autism who seldom looked at materials while attempting three different tasks-assembling the pieces of a puzzle, stacking objects, and looking at pictures. This study compared rates of eye contact toward three target materials under two conditions: when food reinforcers were provided when he made eye contact with task materials and when they were withheld. An initial baseline phase was followed by a continuous reinforcement schedule in the first experimental phase that subsequently was thinned to an intermittent reinforcement schedule in the final phase. Results demonstrated an increase in eye contact toward target materials under both continuous and intermittent reinforcement conditions.},
  file = {/Users/shyue/Zotero/storage/YIHFVLBF/1997 - Padhi, Nanjundaswamya, Goodenough - Journal of the Electrochemical Society.pdf},
  journal = {Journal of the Electrochemical Society},
  number = {4}
}

@article{padmanabhanInverseHallPetch2007,
  title = {Inverse {{Hall}}\textendash{{Petch}} Effect and Grain Boundary Sliding Controlled Flow in Nanocrystalline Materials},
  author = {Padmanabhan, K. A. and Dinda, G. P. and Hahn, H. and Gleiter, H.},
  year = {2007},
  month = apr,
  volume = {452-453},
  pages = {462--468},
  issn = {0921-5093},
  doi = {10.1016/j.msea.2006.10.084},
  abstract = {A simplified procedure for an order of magnitude experimental validation of a recently proposed model for the strain-rate dependent deformation of nanostructured materials is given. The grain size dependence of hardness predicted by the model in the range where the inverse Hall\textendash Petch effect is observed is validated using reliable experimental results. The significance of some related observations is also discussed.},
  file = {/Users/shyue/Zotero/storage/7557WWHM/Padmanabhan et al. - 2007 - Inverse Hall–Petch effect and grain boundary slidi.pdf;/Users/shyue/Zotero/storage/BP2L3CED/S0921509306022623.html},
  journal = {Materials Science and Engineering: A},
  keywords = {Grain boundary migration,Inverse Hall–Petch effect,Mesoscopic grain boundary sliding,Rate controlling process/step,Strain-rate dependent flow}
}

@article{pagliaiLithiumHydroxidePhase2006,
  title = {Lithium Hydroxide Phase Transition under High Pressure: {{An}} Ab Initio Molecular Dynamics Study},
  author = {Pagliai, Marco and Iannuzzi, Marcella and Cardini, Gianni and Parrinello, Michele and Schettino, Vincenzo},
  year = {2006},
  volume = {7},
  pages = {141--147},
  issn = {14394235},
  doi = {10.1002/cphc.200500272},
  abstract = {The high-pressure phase transition in the deuterated lithium hydroxide crystalline state has been studied by Car-Parrinello molecular dynamics simulations, in the constant-pressure, constant-temperature ensemble. The recently developed metadynamics approach has been applied to encourage the system to transform into different phases in an affordable simulation time. A previously not completely characterized high-pressure phase has been obtained. The structural and spectroscopic properties have been studied and compared with the neutron scattering, infrared and Raman measurements. It has been found that the calculated structure differs slightly from the experimental hypothesis, and that the presence of strong hydrogen bonds is the source of the red shift and of the characteristic features of the OD-stretching bands in both IR and Raman spectra.},
  file = {/Users/shyue/Zotero/storage/NL36EKFX/2006 - Pagliai et al. - ChemPhysChem.pdf},
  journal = {ChemPhysChem},
  keywords = {Ab initio calculations,High-pressure chemistry,Hydrogen bonds,Molecular dynamics,Phase transitions},
  number = {1},
  pmid = {16331720}
}

@article{paierScreenedHybridDensity2006,
  title = {Screened Hybrid Density Functionals Applied to Solids.},
  author = {Paier, J and Marsman, M and Hummer, K and Kresse, G and Gerber, I C and Angy{\'a}n, J G},
  year = {2006},
  month = apr,
  volume = {124},
  pages = {154709},
  issn = {0021-9606},
  doi = {10.1063/1.2187006},
  abstract = {Hybrid Fock exchange/density functional theory functionals have shown to be very successful in describing a wide range of molecular properties. For periodic systems, however, the long-range nature of the Fock exchange interaction and the resultant large computational requirements present a major drawback. This is especially true for metallic systems, which require a dense Brillouin zone sampling. Recently, a new hybrid functional [HSE03, J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003)] that addresses this problem within the context of methods that evaluate the Fock exchange in real space was introduced. We discuss the advantages the HSE03 functional brings to methods that rely on a reciprocal space description of the Fock exchange interaction, e.g., all methods that use plane wave basis sets. Furthermore, we present a detailed comparison of the performance of the HSE03 and PBE0 functionals for a set of archetypical solid state systems by calculating lattice parameters, bulk moduli, heats of formation, and band gaps. The results indicate that the hybrid functionals indeed often improve the description of these properties, but in several cases the results are not yet on par with standard gradient corrected functionals. This concerns in particular metallic systems for which the bandwidth and exchange splitting are seriously overestimated.},
  file = {/Users/shyue/Zotero/storage/667BYBZA/2006 - Paier et al. - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  number = {15},
  pmid = {16674253}
}

@article{paierWhyDoesB3LYP2007,
  title = {Why Does the {{B3LYP}} Hybrid Functional Fail for Metals?},
  author = {Paier, Joachim and Marsman, Martijn and Kresse, Georg},
  year = {2007},
  month = jul,
  volume = {127},
  pages = {024103},
  issn = {0021-9606},
  doi = {10.1063/1.2747249},
  abstract = {The B3LYP hybrid functional has shown to successfully predict a wide range of molecular properties. For periodic systems, however, the failure to attain the exact homogeneous electron gas limit as well as the semiempirical construction turns out to be a major drawback of the functional. We rigorously assess the B3LYP functional for solids through calculations of lattice parameters, bulk moduli, and thermochemical properties (atomization energies and reaction energies). The theoretical lattice constants overestimate the experimental ones by approximately 1\%, and hence behave similarly to the PBE gradient-corrected exchange-correlation functional. B3LYP atomization energies of solids are drastically worse than those of nonempirical hybrid Hartree-Fock/density functionals (HF/DFT) such as PBE0 and HSE03. These large errors can be traced back to the lack of a proper description of "free-electron-like" systems with a significant itinerant character (metals and small gap semiconductors). Similar calculations using the popular semiempirical B3PW91 hybrid functional, which fulfills the uniform electron gas limit, show a clear improvement over B3LYP regarding atomization energies. Finally, theoretical values for heats of formation for both the B3LYP as well as the B3PW91 functionals are presented. These document a most likely fortuitously good agreement with experiment for the B3LYP hybrid functional.},
  file = {/Users/shyue/Zotero/storage/9BGC9EI6/2007 - Paier, Marsman, Kresse - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  keywords = {b3lyp,metals},
  number = {2},
  pmid = {17640115}
}

@article{palacinRecentAdvancesRechargeable2009,
  title = {Recent Advances in Rechargeable Battery Materials: A Chemist's Perspective.},
  author = {Palac{\'i}n, M Rosa},
  year = {2009},
  volume = {38},
  pages = {2565--75},
  issn = {1460-4744},
  doi = {10.1039/b820555h},
  abstract = {The constant increase in global energy demand, together with the awareness of the finite supply of fossil fuels, has brought about an imperious need to take advantage of renewable energy sources. At the same time, concern over CO(2) emissions and future rises in the cost of gasoline has boosted technological efforts to make hybrid and electric vehicles available to the general public. Energy storage is a vital issue to be addressed within this scenario, and batteries are certainly a key player. In this tutorial review, the most recent and significant scientific advances in the field of rechargeable batteries, whose performance is dependent on their underlying chemistry, are covered. In view of its utmost current significance and future prospects, special emphasis is given to progress in lithium-based technologies.},
  journal = {Chemical Society reviews},
  number = {9},
  pmid = {19690737}
}

@article{paldusCorrelationProblemsAtomic1972,
  title = {Correlation {{Problems}} in {{Atomic}} and {{Molecular Systems}}. {{IV}}. {{Extended Coupled}}-{{Pair Many}}-{{Electron Theory}} and {{Its Application}} to the {{BH3 Molecule}}},
  author = {Paldus, J. and {\v C}{\'i}{\v z}ek, Ji{\v r}{\'i} and Shavitt, I.},
  year = {1972},
  volume = {5},
  pages = {50--67},
  journal = {Physical Review A},
  number = {1}
}

@article{palomaresNaionBatteriesRecent2012,
  title = {Na-Ion Batteries, Recent Advances and Present Challenges to Become Low Cost Energy Storage Systems},
  author = {Palomares, Ver{\'o}nica and Serras, Paula and Villaluenga, Irune and Hueso, Karina B. and {Carretero-Gonz{\'a}lez}, Javier and Rojo, Te{\'o}filo},
  year = {2012},
  volume = {5},
  pages = {5884},
  issn = {1754-5692},
  doi = {10.1039/c2ee02781j},
  abstract = {Energy production and storage have become key issues concerning our welfare in daily life. Present challenges for batteries are twofold. In the first place, the increasing demand for powering systems of portable electronic devices and zero-emission vehicles stimulates research towards high energy and high voltage systems. In the second place, low cost batteries are required in order to advance towards smart electric grids that integrate discontinuous energy flow from renewable sources, optimizing the performance of clean energy sources. Na-ion batteries can be the key for the second point, because of the huge availability of sodium, its low price and the similarity of both Li and Na insertion chemistries. In spite of the lower energy density and voltage of Na-ion based technologies, they can be focused on applications where the weight and footprint requirement is less drastic, such as electrical grid storage. Much work has to be done in the field of Na-ion in order to catch up with Li-ion technology. Cathodic and anodic materials must be optimized, and new electrolytes will be the key point for Na-ion success. This review will gather the up-to-date knowledge about Na-ion battery materials, with the aim of providing a wide view of the systems that have already been explored and a starting point for the new research on this battery technology.},
  journal = {Energy \& Environmental Science},
  number = {3}
}

@article{palomaresUpdateNabasedBattery2013,
  title = {Update on {{Na}}-Based Battery Materials. {{A}} Growing Research Path},
  author = {Palomares, Ver{\'o}nica and {Casas-Cabanas}, Montse and {Castillo-Mart{\'i}nez}, Elizabeth and Han, Man H. and Rojo, Te{\'o}filo},
  year = {2013},
  volume = {6},
  pages = {2312},
  issn = {1754-5692},
  doi = {10.1039/c3ee41031e},
  journal = {Energy \& Environmental Science},
  number = {8}
}

@article{pang1DNanocrystalsPrecisely2016,
  title = {{{1D}} Nanocrystals with Precisely Controlled Dimensions, Compositions, and Architectures},
  author = {Pang, Xinchang and He, Yanjie and Jung, Jaehan and Lin, Zhiqun},
  year = {2016},
  month = sep,
  volume = {353},
  pages = {1268--1272},
  issn = {0036-8075},
  doi = {10.1126/science.aad8279},
  file = {/Users/shyue/Zotero/storage/LD77TGI6/2016 - Pang et al. - Science.pdf},
  journal = {Science},
  number = {6305},
  pmid = {25246403}
}

@article{pangAdsorptionReactionFurfural2011,
  title = {Adsorption and {{Reaction}} of {{Furfural}} and {{Furfuryl Alcohol}} on {{Pd}}(111): {{Unique Reaction Pathways}} for {{Multifunctional Reagents}}},
  author = {Pang, Simon H. and Medlin, J. Will},
  year = {2011},
  month = oct,
  volume = {1},
  pages = {1272--1283},
  issn = {2155-5435},
  doi = {10.1021/cs200226h},
  file = {/Users/shyue/Zotero/storage/7QW29UCP/2011 - Pang, Medlin - ACS Catalysis.pdf},
  journal = {ACS Catalysis},
  keywords = {biore fi ning,decarbonylation,deoxygenation,hydroxymethylfurfural,palladium,platinum group catalysts,unsaturated alcohol,unsaturated aldehyde},
  number = {10}
}

@article{pankajakshanMachineLearningStatistical2017,
  title = {Machine {{Learning}} and {{Statistical Analysis}} for {{Materials Science}}: {{Stability}} and {{Transferability}} of {{Fingerprint Descriptors}} and {{Chemical Insights}}},
  author = {Pankajakshan, Praveen and Sanyal, Suchismita and {de Noord}, Onno E. and Bhattacharya, Indranil and Bhattacharyya, Arnab and Waghmare, Umesh},
  year = {2017},
  pages = {acs.chemmater.6b04229},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b04229},
  abstract = {In the paradigm of virtual high throughput screening for materials, we have developed a semi-automated workflow or `recipe' that can help a material scientist to start from a raw dataset of materials with their properties and descriptors, build predictive models, and draw insights into the governing mechanism. We demonstrate our recipe, which employs machine learning tools and statistical analysis, through application to a case study leading to identification of descriptors relevant to catalysts for CO2 electroreduction, starting from a published database of 298 catalyst alloys. At the heart of our methodology, lies the Bootstrapped Projected Gradient Descent (BoPGD) algorithm that has significant advantages over commonly used Machine Learning (ML) and Statistical Analysis (SA) tools such as the regression coefficient shrinkage-based method (LASSO) or artificial neural networks: (a) it selects descriptors with greater stability and transferability, with a goal to understand the chemical mechanism rather t...},
  file = {/Users/shyue/Zotero/storage/E5JAECTA/2017 - Pankajakshan et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{panRoomtemperatureStationarySodiumion2013,
  title = {Room-Temperature Stationary Sodium-Ion Batteries for Large-Scale Electric Energy Storage},
  author = {Pan, Huilin and Hu, Yong-Sheng and Chen, Liquan},
  year = {2013},
  volume = {6},
  pages = {2338},
  issn = {1754-5692},
  doi = {10.1039/c3ee40847g},
  journal = {Energy \& Environmental Science},
  number = {8}
}

@article{panSodiumStorageTransport2013,
  title = {Sodium {{Storage}} and {{Transport Properties}} in {{Layered Na}} 2 {{Ti}} 3 {{O}} 7 for {{Room}}-{{Temperature Sodium}}-{{Ion Batteries}}},
  author = {Pan, Huilin and Lu, Xia and Yu, Xiqian and Hu, Yong-Sheng and Li, Hong and Yang, Xiao-Qing and Chen, Liquan},
  year = {2013},
  month = may,
  pages = {n/a--n/a},
  issn = {16146832},
  doi = {10.1002/aenm.201300139},
  abstract = {Layered sodium titanium oxide, Na 2 Ti 3 O 7 , is synthesized by a solid-state reaction method as a potential anode for sodium-ion batteries. Through optimization of the electrolyte and binder, the microsized Na 2 Ti 3 O 7 electrode delivers a reversible capacity of 188 mA h g - 1 in 1 M NaFSI/PC electrolyte at a current rate of 0.1C in a voltage range of 0.0\textendash 3.0 V, with sodium alginate as binder. The average Na storage voltage plateau is found at ca. 0.3 V vs. Na + /Na, in good agreement with a fi rst-principles prediction of 0.35 V. The Na storage properties in Na 2 Ti 3 O 7 are investigated from thermodynamic and kinetic aspects. By reducing particle size, the nanosized Na 2 Ti 3 O 7 exhibits much higher capacity, but still with unsatisfi ed cyclic properties. The solid-state interphase layer on Na 2 Ti 3 O 7 electrode is analyzed. A zero-current overpotential related to thermodynamic factors is observed for both nano- and microsized Na 2 Ti 3 O 7 . The electronic structure, Na + ion transport and conductivity are investigated by the combination of fi rst-principles calculation and electrochemical characterizations. On the basis of the vacancy-hopping mechanism, a quasi-3D energy favorable trajectory is proposed for Na 2 Ti 3 O 7 . The Na + ions diffuse between the TiO 6 octahedron layers with pretty low activation energy of 0.186 eV.},
  file = {/Users/shyue/Zotero/storage/FMACA5XU/2013 - Pan et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@article{parkDiscoveryPhosphorLight2014,
  title = {Discovery of a Phosphor for Light Emitting Diode Applications and Its Structural Determination, {{Ba}}({{Si}},{{Al}})5({{O}},{{N}})8:{{Eu2}}+},
  author = {Park, Woon Bae and Singh, Satendra Pal and Sohn, Kee Sun},
  year = {2014},
  month = feb,
  volume = {136},
  pages = {2363--2373},
  issn = {00027863},
  doi = {10.1021/ja409865c},
  abstract = {Most of the novel phosphors that appear in the literature are either a variant of well-known materials or a hybrid material consisting of well-known materials. This situation has actually led to intellectual property (IP) complications in industry and several lawsuits have been the result. Therefore, the definition of a novel phosphor for use in light-emitting diodes should be clarified. A recent trend in phosphor-related IP applications has been to focus on the novel crystallographic structure, so that a slight composition variance and/or the hybrid of a well-known material would not qualify from either a scientific or an industrial point of view. In our previous studies, we employed a systematic materials discovery strategy combining heuristics optimization and a high-throughput process to secure the discovery of genuinely novel and brilliant phosphors that would be immediately ready for use in light emitting diodes. Despite such an achievement, this strategy requires further refinement to prove its versatility under any circumstance. To accomplish such demands, we improved our discovery strategy by incorporating an elitism-involved nondominated sorting genetic algorithm (NSGA-II) that would guarantee the discovery of truly novel phosphors in the present investigation. Using the improved discovery strategy, we discovered an Eu(2+)-doped AB5X8 (A = Sr or Ba, B = Si and Al, X = O and N) phosphor in an orthorhombic structure (A21am) with lattice parameters a = 9.48461(3) A, b = 13.47194(6) A, c = 5.77323(2) A, alpha = beta = gamma = 90 degrees , which cannot be found in any of the existing inorganic compound databases.},
  file = {/Users/shyue/Zotero/storage/8KN5ALM3/2014 - Park, Singh, Sohn - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {6},
  pmid = {24437942}
}

@article{parkElectrochemicalChemicalProperties2015,
  title = {Electrochemical and {{Chemical Properties}} of {{Na}} 2 {{NiO}} 2 as a {{Cathode Additive}} for a {{Rechargeable Sodium Battery}}},
  author = {Park, Kyusung and Yu, Byeong-Chul and Goodenough, John B.},
  year = {2015},
  month = oct,
  volume = {27},
  pages = {6682--6688},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b02684},
  file = {/Users/shyue/Zotero/storage/BKJH9F44/2015 - Park, Yu, Goodenough - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {19}
}

@article{parkElectrochemicalNatureCathode2016,
  title = {On the {{Electrochemical Nature}} of the {{Cathode Interface}} for a {{Solid}}-{{State Lithium}}-{{Ion Battery}}: {{Interface}} between {{LiCoO2}} and {{Garnet}}-{{Li7La3Zr2O12}}},
  author = {Park, Kyusung and Yu, Byeong-Chul and Jung, Ji-Won and Li, Yutao and Zhou, Weidong and Gao, Hongcai and Son, Samick and Goodenough, John B.},
  year = {2016},
  pages = {acs.chemmater.6b03870},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b03870},
  file = {/Users/shyue/Zotero/storage/5AJDURGF/2016 - Park et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{parkElectrochemicalPerformancesLithiumair2010,
  title = {Electrochemical {{Performances}} of {{Lithium}}-Air {{Cell}} with {{Carbon Materials}}},
  author = {Park, C.K. and Park, S.B. and Lee, S.Y. and Lee, H. and Jang, H. and Cho, W.I.},
  year = {2010},
  month = nov,
  volume = {31},
  pages = {3221--3224},
  issn = {0253-2964},
  doi = {10.5012/bkcs.2010.31.11.3221},
  file = {/Users/shyue/Zotero/storage/2E4YZPHV/2010 - Park et al. - Bulletin of the Korean Chemical Society.pdf},
  journal = {Bulletin of the Korean Chemical Society},
  keywords = {air electrode,cathode requirements,li-air battery},
  number = {11}
}

@article{parkElectrochemicalPropertiesNaTi22011,
  title = {Electrochemical {{Properties}} of {{NaTi2}}({{PO4}})3 {{Anode}} for {{Rechargeable Aqueous Sodium}}-{{Ion Batteries}}},
  author = {Park, Sun Il and Gocheva, Irina and Okada, Shigeto and Yamaki, Jun-ichi},
  year = {2011},
  volume = {158},
  pages = {A1067},
  issn = {00134651},
  doi = {10.1149/1.3611434},
  abstract = {The charge/discharge characteristics of NaTi2(PO4)3 as an anode active material for aqueous sodium-ion battery containing 2 M Na2SO4 aqueous electrolyte were examined. Cyclic voltammograms, galvanostatic discharge/charge and XRD data of the material indicated that sodium can be reversibly intercalated into NASICON-type NaTi2(PO4)3 without serious degradation of the host structure. The best reversible capacity at rate of 2.0 mA cm2 was 93\% of the theoretical capacity of 133 mAh g1 and the plateau voltage was 2.1 V versus Na/Na\th.},
  file = {/Users/shyue/Zotero/storage/I8SPEPJX/2011 - Park et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {10}
}

@article{parkerRechargeableNickel3D2017,
  title = {Rechargeable Nickel\textendash{{3D}} Zinc Batteries: {{An}} Energy-Dense, Safer Alternative to Lithium-Ion},
  author = {Parker, Joseph F and Chervin, Christopher N and Pala, Irina R and Machler, Meinrad and Burz, Michael F and Long, Jeffrey W and Rolison, Debra R},
  year = {2017},
  month = apr,
  volume = {356},
  pages = {415--418},
  issn = {0036-8075},
  doi = {10.1126/science.aak9991},
  abstract = {The next generation of high-performance batteries should include alternative chemistries that are inherently safer to operate than nonaqueous lithium-based batteries. Aqueous zinc-based batteries can answer that challenge because monolithic zinc sponge anodes can be cycled in nickel\textendash zinc alkaline cells hundreds to thousands of times without undergoing passivation or macroscale dendrite formation. We demonstrate that the three-dimensional (3D) zinc form-factor elevates the performance of nickel\textendash zinc alkaline cells in three fields of use: (i) \textbackslash textgreater90\% theoretical depth of discharge (DOD Zn ) in primary (single-use) cells, (ii) \textbackslash textgreater100 high-rate cycles at 40\% DOD Zn at lithium-ion\textendash commensurate specific energy, and (iii) the tens of thousands of power-demanding duty cycles required for start-stop microhybrid vehicles.},
  file = {/Users/shyue/Zotero/storage/CXNWUVU6/2017 - Parker et al. - Science(2).pdf;/Users/shyue/Zotero/storage/W3N5CBPA/2017 - Parker et al. - Science.pdf},
  journal = {Science},
  number = {6336}
}

@article{parkInitioBasedEmpirical2012,
  title = {Ab Initio Based Empirical Potential Used to Study the Mechanical Properties of Molybdenum},
  author = {Park, Hyoungki and Fellinger, Michael and Lenosky, Thomas and Tipton, William and Trinkle, Dallas and Rudin, Sven and Woodward, Christopher and Wilkins, John and Hennig, Richard},
  year = {2012},
  month = jun,
  volume = {85},
  pages = {214121},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.85.214121},
  file = {/Users/shyue/Zotero/storage/4GDL5ED3/2012 - Park et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {21}
}

@article{parkInorganicRubidiumCation2017,
  title = {Inorganic {{Rubidium Cation}} as an {{Enhancer}} for {{Photovoltaic Performance}} and {{Moisture Stability}} of {{HC}}({{NH}} 2 ) 2 {{PbI}} 3 {{Perovskite Solar Cells}}},
  author = {Park, Yun Hee and Jeong, Inyoung and Bae, Seunghwan and Son, Hae Jung and Lee, Phillip and Lee, Jinwoo and Lee, Chul-Ho and Ko, Min Jae},
  year = {2017},
  month = mar,
  pages = {1605988},
  issn = {1616301X},
  doi = {10.1002/adfm.201605988},
  file = {/Users/shyue/Zotero/storage/Z5IDHRD7/2017 - Park et al. - Advanced Functional Materials.pdf},
  journal = {Advanced Functional Materials},
  keywords = {fluorescence lifetimes,inorganic,organic hybrids,perovskites,rubidium,solar cells,stability}
}

@article{parkLiIonDiffusivity2011,
  title = {Li {{Ion Diffusivity}} and {{Rate Performance}} of the {{LiFePO}} 4 {{Modified}} by {{Cr Doping}}},
  author = {Park, Chang Kyoo and Park, Sung Bin and Shin, Ho Chul and Cho, Won Il and Jang, Ho},
  year = {2011},
  month = jan,
  volume = {32},
  pages = {191--195},
  issn = {0253-2964},
  doi = {10.5012/bkcs.2011.32.1.191},
  file = {/Users/shyue/Zotero/storage/55TRR9FZ/2011 - Park et al. - Bulletin of the Korean Chemical Society.pdf},
  journal = {Bulletin of the Korean Chemical Society},
  keywords = {chemical diffusion coefficient,chemical impedance spectroscopy,cyclic voltammetry,doping,electro-,lithium iron phosphate},
  number = {1}
}

@article{parkReviewConductionPhenomena2010,
  title = {A Review of Conduction Phenomena in {{Li}}-Ion Batteries},
  author = {Park, Myounggu and Zhang, Xiangchun and Chung, Myoungdo and Less, Gregory B. and Sastry, Ann Marie},
  year = {2010},
  month = dec,
  volume = {195},
  pages = {7904--7929},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2010.06.060},
  abstract = {Conduction has been one of the main barriers to further improvements in Li-ion batteries and is expected to remain so for the foreseeable future. In an effort to gain a better understanding of the conduction phenomena in Li-ion batteries and enable breakthrough technologies, a comprehensive survey of conduction phenomena in all components of a Li-ion cell incorporating theoretical, experimental, and simulation studies, is presented here. Included are a survey of the fundamentals of electrical and ionic conduction theories; a survey of the critical results, issues and challenges with respect to ionic and electronic conduction in the cathode, anode and electrolyte; a review of the relationship between electrical and ionic conduction for three cathode materials: LiCoO2, LiMn2O4, LiFePO4; a discussion of phase change in graphitic anodes and how it relates to diffusivity and conductivity; and the key conduction issues with organic liquid, solid-state and ionic liquid electrolytes.},
  file = {/Users/shyue/Zotero/storage/PP29CCP7/2010 - Park et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  number = {24}
}

@article{parkSodiumIonDiffusion2016,
  title = {Sodium {{Ion Diffusion}} in {{Nasicon}} ({{Na}} 3 {{Zr}} 2 {{Si}} 2 {{PO}} 12 ) {{Solid Electrolytes}}: {{Effects}} of {{Excess Sodium}}},
  author = {Park, Heetaek and Jung, Keeyoung and Nezafati, Marjan and Kim, Chang-soo and Kang, Byoungwoo},
  year = {2016},
  month = oct,
  volume = {4},
  pages = {acsami.6b09992},
  issn = {1944-8244},
  doi = {10.1021/acsami.6b09992},
  journal = {ACS Applied Materials \& Interfaces},
  keywords = {high temperature,ionic conductivity,molten na battery,na excess,nasicon,solid electrolyte}
}

@article{parkStudyCopperCathode2001,
  title = {A {{Study}} of {{Copper}} as a {{Cathode Material}} for an {{Ambient Temperature Sodium Ion Battery}}},
  author = {Park, Sea H. and Moore, Christopher W. and a. Kohl, Paul and Winnick, Jack},
  year = {2001},
  volume = {148},
  pages = {A1346},
  issn = {00134651},
  doi = {10.1149/1.1413479},
  file = {/Users/shyue/Zotero/storage/87MTW5UX/2001 - Park et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {12}
}

@article{parkSynthesisStructureLiSrGaN22003,
  title = {Synthesis and Structure of {{LiSrGaN2}}: {{A}} New Quaternary Nitride with Interpenetrating Two-Dimensional Networks},
  author = {Park, Dong Gon and G??l, Zolt??n A. and DiSalvo, Francis J.},
  year = {2003},
  volume = {353},
  pages = {107--113},
  issn = {09258388},
  doi = {10.1016/S0925-8388(02)01205-7},
  abstract = {LiSrGaN2 was obtained as single crystals from the constituent elements in molten Na. It crystallizes in space group C2/m (No. 12) with a = 6.0767 ??, b = 10.1546 ??, c = 12.6412 ??, ?? = 91.366??, and Z = 12. The crystal structure contains a two-dimensional nitridogallate network, that is interpenetrated by a two-dimensional nitridolithiate network with the same structural motif. ?? 2002 Elsevier Science B.V. All rights reserved.},
  file = {/Users/shyue/Zotero/storage/LV5BUIV9/2003 - Park, Gl, DiSalvo - Journal of Alloys and Compounds.pdf},
  journal = {Journal of Alloys and Compounds},
  keywords = {Crystal structure,Nitrides},
  number = {1-2}
}

@book{parlinskiCalculationPhononsThermodynamic2004,
  title = {Calculation of Phonons and Thermodynamic Properties of Crystals by {{Phonon}}},
  author = {Parlinski, Krzysztof},
  year = {2004},
  publisher = {{Workshop on ab initio phonon calculations}},
  address = {{Cracow}},
  file = {/Users/shyue/Zotero/storage/KNX6HCLZ/2004 - Parlinski - Phase Transitions.pdf},
  keywords = {phonon calculations presentations}
}

@article{pastewkaBondOrderPotentials2012,
  title = {Bond Order Potentials for Fracture, Wear, and Plasticity},
  author = {Pastewka, Lars and Mrovec, Matous and Moseler, Michael and Gumbsch, Peter},
  year = {2012},
  month = may,
  volume = {37},
  pages = {493--503},
  journal = {Mrs Bulletin},
  number = {05}
}

@article{patelArtificialIntelligenceAiding2019,
  title = {Artificial Intelligence Is Aiding the Search for Energy Materials},
  author = {Patel, Prachi and Ong, Shyue Ping},
  year = {2019},
  month = mar,
  volume = {44},
  pages = {162--163},
  issn = {0883-7694, 1938-1425},
  doi = {10.1557/mrs.2019.51},
  abstract = {The combination of big data and AI is being called the ``fourth industrial revolution,'' and its applications in materials science have soared in the past decade. The AI subfield of machine learning is already aiding the discovery of new materials.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/33C83REU/Patel and Ong - 2019 - Artificial intelligence is aiding the search for e.pdf},
  journal = {MRS Bulletin},
  keywords = {corresponding},
  language = {en},
  number = {3}
}

@article{patilIssueChallengesFacing2008,
  title = {Issue and Challenges Facing Rechargeable Thin Film Lithium Batteries},
  author = {Patil, Arun and Patil, Vaishali and Shin, Dong Wook and Choi, Ji-won and Paik, Dong-soo and Yoon, Seok-jin},
  year = {2008},
  volume = {43},
  pages = {1913--1942},
  doi = {10.1016/j.materresbull.2007.08.031},
  file = {/Users/shyue/Zotero/storage/DPCMNHEW/2008 - Patil et al. - Materials Research Bulletin.pdf},
  journal = {Materials Research Bulletin},
  keywords = {a,electronic materials,inorganic compounds,thin films}
}

@article{patouxChemicalElectrochemicalInsertion2002,
  title = {Chemical and {{Electrochemical Insertion}} of {{Lithium}} into {{Two Allotropic Varieties}} of {{NbPO}} 5},
  author = {Patoux, S{\'e}bastien and Masquelier, Christian},
  year = {2002},
  month = may,
  volume = {14},
  pages = {2334--2341},
  issn = {0897-4756},
  abstract = {The chemical and electrochemical insertions of lithium into {$\alpha$}-NbPO5 (P4/n) and {$\beta$}-NbPO5 (P21/c) are compared. Both materials were evaluated as positive electrodes in lithium-type rechargeable batteries through galvanostatic, GITT, and PITT cycling modes within various voltage windows. They present distinct behaviors with regard to lithium insertion. {$\beta$}-LixNbPO5 rapidly and reversibly uptakes lithium leading to a sustained capacity of 90-120 mA{$\cdot$}h/g (i.e., operating to the Nb5+/Nb4+ couple) for more than 100 cycles at {$\sim$}2 V vs Li+/Li. This reversibility was confirmed by in situ X-ray diffraction in the range 0 {$\leq$} x {$\leq$} 0.7 that additionally revealed a series of single- and two-phase insertion mechanisms. On the other hand, {$\alpha$}-LixNbPO5 displays an insertion plateau at {$\sim$}1.7 V vs Li+/Li indicative of a two-phase process that was found to be poorly reversible. Both materials, when discharged at voltages lower than 1 V, present irreversible reactions with complete amorphization.},
  file = {/Users/shyue/Zotero/storage/EWAXYNRA/2002 - Patoux, Masquelier - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {5}
}

@article{patouxComparativeStructuralElectrochemical2003,
  title = {A Comparative Structural and Electrochemical Study of Monoclinic {{Li3Fe2}}({{PO4}})3 and {{Li3V2}}({{PO4}})3},
  author = {Patoux, S. and Wurma, C and Morcrette, M and Rousse, G and Masquelier, C},
  year = {2003},
  volume = {119-121},
  pages = {278--284},
  issn = {03787753},
  doi = {10.1016/S0378-7753(03)00150-2},
  file = {/Users/shyue/Zotero/storage/A7URI66U/2003 - Patoux et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {crystallographic,monoclinic,structural study}
}

@article{patouxLithiumInsertionTitanium2002,
  title = {Lithium {{Insertion}} into {{Titanium Phosphates}}, {{Silicates}}, and {{Sulfates}}},
  author = {Patoux, S{\'e}bastien and Masquelier, Christian},
  year = {2002},
  month = dec,
  volume = {14},
  pages = {5057--5068},
  issn = {0897-4756},
  abstract = {TiIV phosphates, sulfates, and silicates were investigated as positive electrodes in lithium batteries. We present the lithium insertion into TiSO5, LiTiPO5, Li2TiSiO5, TiP2O7, and ATi2(PO4)3 (A = Li, Na). The SO42-, PO43-, and SiO44- groups alter significantly the operating voltage due to the inductive effect on the Ti4+/Ti3+ redox couple lying around 2.5 V vs Li+/Li, i.e., {$\sim$}1 V higher than for ``simple'' titanium oxides such as spinel Li4Ti5O12 or LiTiCrO4. Galvanostatic (GITT) and potentiostatic (PITT) intermittent titration techniques coupled with in situ X-ray diffraction were used to understand the lithium insertion mechanisms into these materials. Chemical lithiation was also performed on TiP2O7 and ATi2(PO4)3 (A = Li, Na) to isolate new TiIII-based compositions.},
  file = {/Users/shyue/Zotero/storage/W45LCHFZ/2002 - Patoux, Masquelier - Chemistry of Materials(2).pdf},
  journal = {Chemistry of Materials},
  number = {12}
}

@article{patouxStructuralElectrochemicalStudies2003,
  title = {Structural and {{Electrochemical Studies}} of {{Rhombohedral Na}} 2 {{TiM}}({{PO}} 4 ) 3 and {{Li}} 1.6 {{Na}} 0.4 {{TiM}}({{PO}} 4 ) 3 ({{M}} = {{Fe}}, {{Cr}}) {{Phosphates}}},
  author = {Patoux, S{\'e}bastien and Rousse, Gwena{\"e}lle and Leriche, Jean-Bernard and Masquelier, Christian},
  year = {2003},
  month = may,
  volume = {15},
  pages = {2084--2093},
  issn = {0897-4756},
  abstract = {The crystal structures of NASICON compositions Z2TiM(PO4)3 (Z = Na, Li; M = Cr, Fe) were investigated through powder neutron diffraction on the beam lines D1A ({$\lambda$} = 1.9104 \textbackslash AA) and D2B ({$\lambda$} = 1.5924 \textbackslash AA) at ILL, Grenoble, France. Na2TiCr(PO4)3 and Na2TiFe(PO4)3 are isostructural. They crystallize in the space group R{\=3}c, with the sodium ions being located in the M1 ({$\tau$} {$\sim$} 1) and M2 sites ({$\tau$} {$\sim$} 1/3). NASICON Li1.6Na0.4TiCr(PO4)3 and Li1.6Na0.4TiFe(PO4)3 were prepared through ion exchange from the sodium analogues. They crystallize in the space group R{\=3}, with the lithium ions being located in the M3 tetrahedral site. The remaining, unexchanged, sodium ions are still located on the M1 site. Electrochemical insertion of sodium or lithium into these structures was followed through slow intermittent titration techniques coupled with in situ X-ray diffraction. We show that for both Na2+xTiM(PO4)3 and Li1.6+xNa0.4TiM(PO4)3 (0 {$\leq$} x {$\leq$} 1 for M = Cr, 0 {$\leq$} x {$\leq$} 2 for M = Fe), the insertion proceeds through a single-phase mechanism.},
  file = {/Users/shyue/Zotero/storage/6XBVWQGA/2003 - Patoux et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {.,GGA,lBB,QS},
  number = {10}
}

@article{patraPropertiesRealMetallic2017,
  title = {Properties of Real Metallic Surfaces: {{Effects}} of Density Functional Semilocality and van Der {{Waals}} Nonlocality},
  author = {Patra, Abhirup and Bates, Jefferson and Sun, Jianwei and Perdew, John P.},
  year = {2017},
  pages = {1--19},
  abstract = {We have computed the surface energies, work functions, and interlayer surface relaxations of clean (111), (110), and (100) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. Many of these metallic surfaces have technological or catalytic applications. We compare experimental reference values to those of the local density approximation (LDA), the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA), the PBEsol (PBE for solids) GGA, the SCAN meta-GGA, and SCAN+rVV10 (SCAN with a long-range van der Waals or vdW correction). The closest agreement with uncertain experimental values is achieved by the simplest density functional (LDA) and by the most sophisticated general-purpose one (SCAN+rVV10). The long-range vdW interaction increases the surface energies by about 10\%, and the work functions by about 1\%. LDA works for metal surfaces through a stronger-than-usual error cancellation. PBE yields the most-underestimated and presumably least accurate surface energies and work functions. Surface energies within the random phase approximation (RPA) are also reported. Interlayer relaxations from different functionals are in reasonable agreement with one another, and usually with experiment.},
  file = {/Users/shyue/Zotero/storage/PQ2EB73W/2017 - Patra et al. - Unknown.pdf}
}

@article{pattersonSmallPolaronsMagnetic2008,
  title = {Small Polarons and Magnetic Antiphase Boundaries in {{Ca2}}-{{xNaxCuO2Cl2}} (X=0.06,0.12): {{Origin}} of Striped Phases in Cuprates},
  shorttitle = {Phys. {{Rev}}. {{B}}},
  author = {Patterson, C.},
  year = {2008},
  month = mar,
  volume = {77},
  pages = {094523},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.77.094523},
  abstract = {We report hybrid density functional theory calculations on hole doped Ca2-xNaxCuO2Cl2 performed in 4\texttimes 4, 4{$\surd$}2\texttimes 4{$\surd$}2, and 8\texttimes 2 supercells with hole concentrations x=0.0625 and x=0.125. Holes at the lower concentration form small polarons, in which the hole is mainly localized on four oxygen ions surrounding one copper ion. The polaron is a spin one-half ferromagnetic polaron (Cu5O4), in which the moment on the central copper ion is parallel to those on the four neighboring copper ions and the moment on the oxygen ions is opposed to that on the copper ions. This is therefore an Emery\textendash Reiter spin polaron rather than a Zhang\textendash Rice singlet. At the higher hole concentration (x=0.125), many cuprates form stripes. Hybrid density functional theory calculations on linear chains of spin polarons separated by 4a0 show a group of bands localized mainly on the stripe. Spins on neighboring copper ions in the stripe are parallel and so the stripe forms a magnetic antiphase boundary between antiferromagnetically ordered blocks of copper spins. Stripes of this kind, which run in one direction only, may explain recent scanning tunneling microscopy data from Ca2-xNaxCuO2Cl2 by Kohsaka et al. [Science 315, 1380 (2007)]. We also consider an ordered spin polaron phase where magnetic antiphase boundaries intersect at right angles. In this case, sets of four copper ions in squares at stripe intersections have parallel spins. This phase may be the 4\texttimes 4 checkerboard pattern reported by Hanaguri et al. [Nature (London) 430, 1001 (2004)].},
  file = {/Users/shyue/Zotero/storage/79X7YMGG/2008 - Patterson - Physical Review B.pdf},
  journal = {Physical Review B},
  keywords = {hybrid,polaron},
  number = {9}
}

@article{paulFormulationStatisticalMechanical2017,
  title = {Formulation of a {{Statistical Mechanical Theory To Understand}} the {{Li Ion Conduction}} in {{Crystalline Electrolytes}}: {{A Case Study}} on {{Li}}-{{Stuffed Garnets}}},
  author = {Paul, Reginald and Thangadurai, Venkataraman},
  year = {2017},
  month = aug,
  pages = {acs.jpcc.7b05837},
  issn = {1932-7447},
  doi = {10.1021/acs.jpcc.7b05837},
  file = {/Users/shyue/Zotero/storage/WKXI5IWD/2017 - Paul, Thangadurai - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C}
}

@article{paulingNatureChemicalBond1932,
  title = {The Nature of the Chemical Bond. {{IV}}. {{The}} Energy of Single Bonds and the Relative Electronegativity of Atoms},
  author = {Pauling, Linus},
  year = {1932},
  month = sep,
  volume = {54},
  pages = {3570--3582},
  issn = {0002-7863},
  doi = {10.1021/ja01348a011},
  abstract = {RECEIVED MAY 18, 1932 PUBLISRED SEPTRMBER 5, 1932 Recent deveropments in the application of the quantum mechanics to problems of molecular structure1 have indicated that the properties of a bond between two atoms often are determined mainly by one single-electron orbital wave function for each atom, and are not strongly affected by the other atoms in the molecule; for when the wave function for a molecule containing single covalent bonds is set up with the use of single-electron orbital wave functions, it is found that each bond function tends to overlap to the maximum extent the other function involved in one bond, and to avoid overlapping all others, so that the resonance integrals other than those characteristic of the bonds are small. The empirical evidence of interatomic distances supports this view; it has been possible to formulate a set of covalent radii for use in purely covalent molecules (in which each atom forms covalent bonds to a number determined by its position in the periodic system) which accounts satisfactorily for observed distances in molecules to which a single Lewis electronic structure can be assigned.2 It has also been found that changing the covalence of an atom, and hence the nature of the bond function, produces a change in the radiusa3 Independence of the bonds in a molecule would require that the total energy of formation of the molecule from separate atoms be expressible as the sum of constant energy terms characteristic of the various bonds. This is found to be nearly true for molecules to which a single Lewis electronic structure can be assigned, the deviations from constancy of bond energy rarely exceeding 2 or 3\{\%\}. Data on the heats of formation and heats of combustion of gaseous molecules may accordingly be used to evaluate the energies of various bonds. This procedure is adopted in the following pages. It is then shown that the energies of bonds, when dis-cussed with the aid of the postulate of the additivity of the energies of nor-mal covalent bonds, throw much light on their nature, in particular on the amount of ionic character possessed by them, and permit the localization of 1 Linus Pauling, THIS JOURNAL, 53, 1367, 3225 (1931); 54, 988 (1932); J. C.},
  journal = {Journal of the American Chemical Society},
  number = {9}
}

@article{paulingPrinciplesDeterminingStructure1929,
  title = {The Principles Determining the Structure of Complex Ionic Crystals},
  author = {Pauling, Linus},
  year = {1929},
  volume = {51},
  pages = {1010--1026},
  abstract = {Vol. 51 Reaction PK (25') PK (37.59 Heat evolved Hap04 + H + + H2P04-2.10 2.16 +2000 The calculated heats of ionization, which are in calories per mole, refer, The values of pK3 calculated are insufficiently accurate for the heat Heat, however, is H2POd-+ H + + HPO,\textendash 7.127 7.058 -2300 of course, to the ionization a t infinite dilution. effect of the third ionization step to be calculated. evolved in this ionization. Summary n'ith the quinhydrone electrode measurements of the PH values of phosphate mixtures have been made which lead to the following values for the ionization constants of phosphoric acid pK, (25") = 2.10, pK2 (25') = 7.13, pK1 (37.5") = 2.16 pK1 (37.5') = 7.06 These figures are compared with those derived from other data.},
  file = {/Users/shyue/Zotero/storage/3W47TGVV/1929 - Pauling - J. Am. Chem. Soc.pdf},
  journal = {J. Amer. Chem. Soc.}
}

@article{pearsonAbsoluteElectronegativityHardness1986,
  title = {Absolute Electronegativity and Hardness Correlated with Molecular Orbital Theory},
  author = {Pearson, Ralph G},
  year = {1986},
  volume = {83},
  pages = {8440--8441},
  file = {/Users/shyue/Zotero/storage/CME74NXZ/1986 - Pearson - Proceedings of the National Academy of Science USA.pdf},
  journal = {Proceedings of the National Academy of Science USA},
  number = {November}
}

@article{pearsonNoTitle1997,
  title = {No {{Title}}},
  author = {Pearson, Ralph G},
  year = {1997},
  volume = {8441},
  pages = {3533--3539},
  file = {/Users/shyue/Zotero/storage/HHUNEUKS/1997 - Pearson - Unknown.pdf},
  number = {7}
}

@article{pecherAtomisticCharacterisationLi2010,
  title = {Atomistic Characterisation of {{Li}}+ Mobility and Conductivity in {{Li}}(7-x){{PS}}(6-x){{Ix}} Argyrodites from Molecular Dynamics Simulations, Solid-State {{NMR}}, and Impedance Spectroscopy.},
  author = {Pecher, Oliver and Kong, Shiao-Tong and Goebel, Thorsten and Nickel, Vera and Weichert, Katja and Reiner, Christof and Deiseroth, Hans-J{\"o}rg and Maier, Joachim and Haarmann, Frank and Zahn, Dirk},
  year = {2010},
  month = jul,
  volume = {16},
  pages = {8347--54},
  issn = {1521-3765},
  doi = {10.1002/chem.201000501},
  abstract = {The atomistic mechanisms of Li(+) ion mobility/conductivity in Li(7-x)PS(6-x)I(x) argyrodites are explored from both experimental and theoretical viewpoints. Ionic conductivity in the title compound is associated with a solid-solid phase transition, which was characterised by low-temperature differential scanning calorimetry, (7)Li and (127)I NMR investigations, impedance measurements and molecular dynamics simulations. The NMR signals of both isotopes are dominated by anisotropic interactions at low temperatures. A significant narrowing of the NMR signal indicates a motional averaging of the anisotropic interactions above 177+/-2 K. The activation energy to ionic conductivity was assessed from both impedance spectroscopy and molecular dynamics simulations. The latter revealed that a series of interstitial sites become accessible to the Li(+) ions, whilst the remaining ions stay at their respective sites in the argyrodite lattice. The interstitial positions each correspond to the centres of tetrahedra of S/I atoms, and differ only in terms of their common corners, edges, or faces with adjacent PS(4) tetrahedra. From connectivity analyses and free-energy rankings, a specific tetrahedron is identified as the key restriction to ionic conductivity, and is clearly differentiated from local mobility, which follows a different mechanism with much lower activation energy. Interpolation of the lattice parameters as derived from X-ray diffraction experiments indicates a homogeneity range for Li(7-x)PS(6-x)I(x) with 0.97 \textbackslash textless or = x \textbackslash textless or = 1.00. Within this range, molecular dynamics simulations predict Li(+) conductivity at ambient conditions to vary considerably.},
  file = {/Users/shyue/Zotero/storage/LM5P8YAY/2010 - Pecher et al. - Chemistry (Weinheim an der Bergstrasse, Germany).pdf},
  journal = {Chemistry (Weinheim an der Bergstrasse, Germany)},
  keywords = {argyrodites,bility,from connectivity anal-,ics,ionic mo-,lithium,molecular dynam-,nmr spectroscopy,ps 4 tetrahedra},
  number = {28},
  pmid = {20544750}
}

@book{pecoraDynamicLightScattering1985,
  title = {Dynamic {{Light Scattering}}: {{Applications}} of {{Photon Correlation Spectroscopy}}},
  author = {Pecora, R.},
  year = {1985},
  publisher = {{Springer Science \& Business Media}},
  abstract = {In the twenty years since their inception, modern dynamic light-scattering techniques have become increasingly sophisticated, and their applications have grown exceedingly diverse. Applications of the techniques to problems in physics, chemistry, biology, medicine, and fluid mechanics have prolifer ated. It is probably no longer possible for one or two authors to write a monograph to cover in depth the advances in scattering techniques and the main areas in which they have made a major impact. This volume, which we expect to be the first of aseries, presents reviews of selected specialized areas by renowned experts. It makes no attempt to be comprehensive; it emphasizes a body of related applications to polymeric, biological, and colloidal systems, and to critical phenomena. The well-known monographs on dynamic light scattering by Berne and Pecora and by Chu were published almost ten years ago. They provided comprehensive treatments of the general principles of dynamic light scat tering and gave introductions to a wide variety of applications, but natu rally they could not treat the new applications and advances in older ones that have arisen in the last decade. The new applications include studies of interacting particles in solution (Chapter 4); scaling approaches to the dynamics of polymers, including polymers in semidilute solution (Chapter 5); the use of both Fabry-Perot interferometry and photon correlation spectroscopy to study bulk polymers (Chapter 6); studies of micelIes and microemulsions (Chapter 8); studies of polymer gels (Chapter 9).},
  isbn = {0-306-41790-1}
}

@article{pedersenHighEntropyAlloysCatalysts2020,
  title = {High-{{Entropy Alloys}} as {{Catalysts}} for the {{CO}} {\textsubscript{2}} and {{CO Reduction Reactions}}},
  author = {Pedersen, Jack K. and Batchelor, Thomas A. A. and Bagger, Alexander and Rossmeisl, Jan},
  year = {2020},
  month = feb,
  volume = {10},
  pages = {2169--2176},
  issn = {2155-5435, 2155-5435},
  doi = {10.1021/acscatal.9b04343},
  abstract = {We present an approach for a probabilistic and unbiased discovery of selective and active catalysts for the carbon dioxide (CO2) and carbon monoxide (CO) reduction reactions on high-entropy alloys (HEAs). By combining density functional theory (DFT) with supervised machine learning, we predict the CO and hydrogen (H) adsorption energies of all surface sites on the (111) surfaces of the disordered CoCuGaNiZn and AgAuCuPdPt HEAs. This allows an optimization for the HEA compositions with increased likelihood for sites with weak hydrogen adsorption to suppress the formation of molecular hydrogen and with strong CO adsorption to favor the reduction of CO. As opposed to the construction of specific arrangements of surface atoms, our approach makes the desired surface sites more frequent through an increase in their probability. This leads to the unbiased discovery of several catalyst candidates for which selectivity toward highly reduced carbon compounds is expected and of which some have been verified in the literature.},
  file = {/Users/shyue/Zotero/storage/NAPFWK6R/Pedersen et al. - 2020 - High-Entropy Alloys as Catalysts for the CO 2.pdf},
  journal = {ACS Catalysis},
  language = {en},
  number = {3}
}

@article{peiConvergenceElectronicBands2011,
  title = {Convergence of Electronic Bands for High Performance Bulk Thermoelectrics},
  author = {Pei, Yanzhong and Shi, Xiaoya and LaLonde, Aaron and Wang, Heng and Chen, Lidong and Snyder, G. Jeffrey},
  year = {2011},
  month = may,
  volume = {473},
  pages = {66--69},
  issn = {0028-0836},
  doi = {10.1038/nature09996},
  abstract = {Thermoelectric generators, which directly convert heat into electricity, have long been relegated to use in space-based or other niche applications, but are now being actively considered for a variety of practical waste heat recovery systems\textemdash such as the conversion of car exhaust heat into electricity. Although these devices can be very reliable and compact, the thermoelectric materials themselves are relatively inefficient: to facilitate widespread application, it will be desirable to identify or develop materials that have an intensive thermoelectric materials figure of merit, zT, above 1.5 (ref. 1). Many different concepts have been used in the search for new materials with high thermoelectric efficiency, such as the use of nanostructuring to reduce phonon thermal conductivity2\textendash{} 4, which has led to the investigation of a variety of complex material systems5. In this vein, it is well known6,7 that a high valley degeneracy (typically \#6 for known thermoelectrics) in the electronic bands is conducive to high zT, and this in turn has stimulated attempts to engineer such degeneracy by adopting low-dimensional nanostructures8\textendash 10. Here we demonstrate that it ispossible to direct the convergence ofmany valleys in abulkmaterial by tuning the doping and composition. By this route, we achieve a convergence of at least 12 valleys in doped PbTe12xSex alloys, leading to an extraordinary zT value of 1.8 at about 850 kelvin. Band engineering to converge the valence (or conduction) bands to achieve high valley degeneracy should be a general strategy in the search for and improvement of bulk thermoelectric materials, because it simultaneously leads to a high Seebeck coefficient and high electrical conductivity.},
  file = {/Users/shyue/Zotero/storage/RM8U2XPA/2011 - Pei et al. - Nature.pdf},
  journal = {Nature},
  number = {7345}
}

@article{peijzelCompleteEnergyLevel2005,
  title = {A Complete Energy Level Diagram for All Trivalent Lanthanide Ions},
  author = {Peijzel, P.S. and Meijerink, A. and Wegh, R.T. and Reid, M.F. and Burdick, G.W.},
  year = {2005},
  volume = {178},
  pages = {448--453},
  issn = {00224596},
  doi = {10.1016/j.jssc.2004.07.046},
  file = {/Users/shyue/Zotero/storage/BN8SJYVM/2005 - Peijzel et al. - Journal of Solid State Chemistry.pdf},
  journal = {Journal of Solid State Chemistry},
  keywords = {carnall,energy levels,lanthanide,spectroscopy,vuv},
  number = {2}
}

@article{peiLowEffectiveMass2012,
  title = {Low Effective Mass Leading to High Thermoelectric Performance},
  author = {Pei, Yanzhong and LaLonde, Aaron D. and Wang, Heng and Snyder, G. Jeffrey},
  year = {2012},
  issn = {1754-5692},
  doi = {10.1039/c2ee21536e},
  abstract = {High Seebeck coefficient by creating large density-of-states effective mass through either electronic structure modification or manipulating nanostructures is commonly considered as a route to advanced thermoelectrics. However, large density-of-state due to flat bands leads to large transport effective mass, which results in a simultaneous decrease of mobility. In fact, the net effect of such a high effective mass is a lower thermoelectric figure of merit, zT, when the carriers are predominantly scattered by phonons according to the deformation potential theory of Bardeen\textendash Shockley. We demonstrate that the beneficial effect of light effective mass contributes to high zT in n-type thermoelectric PbTe, where doping and temperature can be used to tune the effective mass. This clear demonstration of the deformation potential theory to thermoelectrics shows that the guiding principle for band structure engineering should be low effective mass along the transport direction.},
  journal = {Energy \& Environmental Science}
}

@article{peledElectrochemicalBehaviorAlkali1979,
  title = {The {{Electrochemical Behavior}} of {{Alkali}} and {{Alkaline Earth Metals}} in {{Nonaqueous Battery Systems}}?{{The Solid Electrolyte Interphase Model}}},
  author = {Peled, E.},
  year = {1979},
  volume = {126},
  pages = {2047},
  issn = {00134651},
  doi = {10.1149/1.2128859},
  abstract = {It is suggested that in practical nonaqueous battery systems the alkali and alkaline earth metals are always covered by a surface layer which is in- stantly formed by the reaction of the metal with the electrolyte. This layer, which acts as an interphase between the metal and the solution, has the properties of a solid electrolyte. The corrosion rate of the metal, the mechanism of the deposition-dissolution process, the kinetic parameters, the quality of the metal deposit, and the half-cell potential depend on the char- acter of the solid electrolyte interphase (SEI).},
  file = {/Users/shyue/Zotero/storage/U35AV79C/1979 - Peled - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  keywords = {12,battery,corrosion,covered by a surface,electrolyte,k thick,l a y e,l s are always,m e t a,n d alkaline earth,nab,r at least 15-25,suggested that in practical,systems the alkali a,the sei model–it is},
  number = {12}
}

@article{peledParameterAnalysisPractical2011,
  title = {Parameter Analysis of a Practical Lithium- and Sodium-Air Electric Vehicle Battery},
  author = {Peled, E. and Golodnitsky, D. and Mazor, H. and Goor, M. and Avshalomov, S.},
  year = {2011},
  month = aug,
  volume = {196},
  pages = {6835--6840},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2010.09.104},
  file = {/Users/shyue/Zotero/storage/29NK7RLB/2011 - Peled et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  number = {16}
}

@article{pengFirstPrinciplesStudyRutile2008,
  title = {First-{{Principles Study}} on {{Rutile TiO}} 2 {{Quantum Dots}}},
  author = {Peng, Haowei and Li, Jingbo and Li, Shu-shen and Xia, Jian-bai},
  year = {2008},
  month = sep,
  volume = {112},
  pages = {13964--13969},
  issn = {1932-7447},
  doi = {10.1021/jp8042973},
  file = {/Users/shyue/Zotero/storage/9GHDYXB8/2008 - Peng et al. - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C},
  number = {36}
}

@article{pengLiDopedCrMnO2013,
  title = {Li-{{Doped Cr}} 2 {{MnO}} 4 : {{A New}} p-{{Type Transparent Conducting Oxide}} by {{Computational Materials Design}}},
  author = {Peng, Haowei and Zakutayev, Andriy and Lany, Stephan and Paudel, Tula R. and D'Avezac, Mayeul and Ndione, Paul F. and Perkins, John D. and Ginley, David S. and Nagaraja, Arpun R. and Perry, Nicola H. and Mason, Thomas O. and Zunger, Alex},
  year = {2013},
  month = may,
  pages = {n/a--n/a},
  issn = {1616301X},
  doi = {10.1002/adfm.201300807},
  abstract = {To accelerate the design and discovery of novel functional materials, here, p-type transparent conducting oxides, an inverse design approach is formulated, integrating three steps: i) articulating the target properties and selecting an initial pool of candidates based on ``design principles'', ii) screening this initial pool by calculating the ``selection metrics'' for each member, and iii) laboratory realization and more-detailed theoretical validation of the remaining ``best-of-class'' materials. Following a design principle that suggests using d5 5 cations for good p-type conductivity in oxides, the Inverse Design approach is applied to the class of ternary Mn(II) oxides, which are usually considered to be insulating materials. As a result, Cr 2 MnO 4 is identifi ed as an oxide closely following ``selection metrics'' of thermodynamic stability, wide-gap, p-type dopability, and band-conduction mechanism for holes (no hole self-trapping). Lacking an intrinsic hole-producing acceptor defect, Li is further identifi ed as a suitable dopant. Bulk synthesis of Li-doped Cr 2 MnO 4 exhibits at least fi ve orders of magnitude enhancement of the hole conductivity compared to undoped samples. This novel approach of stating functionality fi rst, then theoretically searching for candidates that merits synthesis and characterization, promises to replace the more traditional nonsystematic approach for the discovery of advanced functional materials.},
  file = {/Users/shyue/Zotero/storage/V6ZFD6VR/2013 - Peng et al. - Advanced Functional Materials.pdf},
  journal = {Advanced Functional Materials}
}

@article{pengLowTemperatureSynthesis2013,
  title = {Low Temperature Synthesis of {{Li5La3Nb2O12}} with Cubic Garnet-Type Structure by Sol\textendash Gel Process},
  author = {Peng, Hongjian and Wu, Qing and Xiao, Lihong},
  year = {2013},
  month = apr,
  volume = {66},
  pages = {175--179},
  issn = {0928-0707},
  doi = {10.1007/s10971-013-2984-y},
  journal = {Journal of Sol-Gel Science and Technology},
  number = {1}
}

@article{pengOxygenReactionsNonaqueous2011,
  title = {Oxygen Reactions in a Non-Aqueous Li(+) Electrolyte.},
  author = {Peng, Zhangquan and a Freunberger, Stefan and Hardwick, Laurence J and Chen, Yuhui and Giordani, Vincent and Bard{\'e}, Fanny and Nov{\'a}k, Petr and Graham, Duncan and Tarascon, Jean-Marie and Bruce, Peter G},
  year = {2011},
  month = jul,
  volume = {50},
  pages = {6351--5},
  issn = {1521-3773},
  doi = {10.1002/anie.201100879},
  file = {/Users/shyue/Zotero/storage/AVTTUIKJ/2011 - Peng et al. - Angewandte Chemie (International ed. in English).pdf},
  journal = {Angewandte Chemie (International ed. in English)},
  number = {28},
  pmid = {21604342}
}

@article{pengReversibleHigherRateLiO2Battery2012,
  title = {A {{Reversible}} and {{Higher}}-{{Rate Li}}-{{O2Battery}}},
  author = {Peng, Zhangquan and Freunberger, Stefan A. and Chen, Yuhui and Bruce, Peter G.},
  year = {2012},
  month = jan,
  volume = {11},
  pages = {19--29},
  issn = {1476-1122},
  doi = {10.1126/science.1223985},
  abstract = {The rechargeable non-aqueous Li-O2 battery is receiving a great deal of interest because theoretically its specific energy far exceeds the best that can be achieved with lithium-ion cells. Operation of the rechargeable Li-O2 battery depends critically on repeated and highly reversible formation/decomposition of Li2O2 at the cathode on cycling. Here we show that this is possible, using a dimethyl sulfoxide electrolyte and porous gold electrode (95\% capacity retention from cycles 1-100), whereas previously only partial Li2O2 formation/decomposition occurred and with limited cycling. Furthermore, we present data indicating that the kinetics of Li2O2 oxidation on charge is approximately 10-fold faster than on carbon electrodes.},
  file = {/Users/shyue/Zotero/storage/C4UEUGTV/2012 - Peng et al. - Science.pdf},
  journal = {Science},
  number = {1},
  pmid = {22169914}
}

@article{pengVersatileVanWaals2016,
  title = {Versatile van Der {{Waals Density Functional Based}} on a {{Meta}}-{{Generalized Gradient Approximation}}},
  author = {Peng, Haowei and Yang, Zeng-Hui and Perdew, John P. and Sun, Jianwei},
  year = {2016},
  volume = {6},
  pages = {041005},
  issn = {2160-3308},
  doi = {10.1103/PhysRevX.6.041005},
  abstract = {A ``best-of-both-worlds'' van der Waals (vdW) density functional is constructed, seamlessly supplementing the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation for short- and intermediate-range interactions with the long-range vdW interaction from rVV10, the revised Vydrovvan Voorhis nonlocal correlation functional. The resultant SCAN+rVV10 is the only vdW density functional to date that yields excellent interlayer binding energies and spacings, as well as intralayer lattice constants in 28 layered materials. Its versatility for various kinds of bonding is further demonstrated by its good performance for 22 interactions between molecules; the cohesive energies and lattice constants of 50 solids; the adsorption energy and distance of a benzene molecule on coinage-metal surfaces; the binding energy curves for graphene on Cu(111), Ni(111), and Co(0001) surfaces; and the rare-gas solids. We argue that a good semilocal approximation should (as SCAN does) capture the intermediate-range vdW through its exchange term. We have found an effective range of the vdW interaction between 8 and 16 \$\textbackslash backslash\$AA\{\}for systems considered here, suggesting that this interaction is negligibly small at the larger distances where it reaches its asymptotic power-law decay.},
  file = {/Users/shyue/Zotero/storage/QSTZW9SS/2016 - Peng et al. - Physical Review X.pdf},
  journal = {Physical Review X},
  keywords = {atomic and molecular physics},
  number = {4}
}

@book{perchikEffectDopingAdditives1979,
  title = {Effect of Doping Additives on the Electrical Properties of Alumina Ceramic and the Mechanism of Its Interaction with a Steel Melt},
  author = {Perchik, {\'E}. B. and Evseeva, V. B. and Chernov, B. G. and Shalabutov, Yu. K.},
  year = {1979},
  volume = {20},
  publisher = {{Springer New York}},
  doi = {10.1007/BF01281100},
  keywords = {Chemistry and Materials Science}
}

@article{perdewDensityfunctionalApproximationCorrelation1986,
  title = {Density-Functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas},
  author = {Perdew, John P},
  year = {1986},
  volume = {33},
  pages = {8822},
  journal = {Physical Review B},
  number = {12}
}

@article{perdewDensityFunctionalTheoryFractional1982,
  title = {Density-{{Functional Theory For Fractional Particle Number}} - {{Derivative Discontinuities Of The Energy}}},
  author = {Perdew, J P and Parr, R G and Levy, M and Balduz, J L},
  year = {1982},
  volume = {49},
  pages = {1691--1694},
  issn = {0031-9007},
  file = {/Users/shyue/Zotero/storage/QIY34YM7/1982 - Perdew et al. - Physical Review Letters.pdf},
  journal = {Physical Review Letters}
}

@article{perdewFundamentalIssuesGroundState2009,
  title = {Some {{Fundamental Issues}} in {{Ground}}-{{State Density Functional Theory}}: {{A Guide}} for the {{Perplexed}}},
  author = {Perdew, John P. and Ruzsinszky, Adrienn and a. Constantin, Lucian and Sun, Jianwei and Csonka, G{\'a}bor I.},
  year = {2009},
  month = apr,
  volume = {5},
  pages = {902--908},
  issn = {1549-9618},
  doi = {10.1021/ct800531s},
  file = {/Users/shyue/Zotero/storage/8MUMW4IM/2009 - Perdew et al. - Journal of Chemical Theory and Computation.pdf},
  journal = {Journal of Chemical Theory and Computation},
  number = {4}
}

@article{perdewGeneralizedGradientApproximation1996,
  title = {Generalized {{Gradient Approximation Made Simple}}},
  author = {Perdew, John P. and Burke, Kieron and Ernzerhof, Matthias},
  year = {1996},
  month = oct,
  volume = {77},
  pages = {3865--3868},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.77.3865},
  file = {/Users/shyue/Zotero/storage/R4KD4274/1996 - Perdew, Burke, Ernzerhof - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {18}
}

@article{perdewRationaleMixingExact1996,
  title = {Rationale for Mixing Exact Exchange with Density Functional Approximations},
  author = {Perdew, John P. and Ernzerhof, Matthias and Burke, Kieron},
  year = {1996},
  volume = {105},
  pages = {9982},
  issn = {00219606},
  doi = {10.1063/1.472933},
  file = {/Users/shyue/Zotero/storage/E9T2Q7H8/1996 - Perdew, Ernzerhof, Burke - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  number = {22}
}

@article{perdewRestoringDensityGradientExpansion2008,
  title = {Restoring the {{Density}}-{{Gradient Expansion}} for {{Exchange}} in {{Solids}} and {{Surfaces}}},
  author = {Perdew, John P. and Ruzsinszky, Adrienn and Csonka, G{\'a}bor I. and Vydrov, Oleg A. and Scuseria, Gustavo E. and Constantin, Lucian A. and Zhou, Xiaolan and Burke, Kieron},
  year = {2008},
  month = apr,
  volume = {100},
  pages = {136406},
  doi = {10.1103/PhysRevLett.100.136406},
  abstract = {Popular modern generalized gradient approximations are biased toward the description of free-atom energies. Restoration of the first-principles gradient expansion for exchange over a wide range of density gradients eliminates this bias. We introduce a revised Perdew-Burke-Ernzerhof generalized gradient approximation that improves equilibrium properties of densely packed solids and their surfaces.},
  file = {/Users/shyue/Zotero/storage/SN4LDSHU/2007 - Perdew et al. - Unknown.pdf;/Users/shyue/Zotero/storage/ZC8ZJH96/Perdew et al. - 2008 - Restoring the Density-Gradient Expansion for Excha.pdf;/Users/shyue/Zotero/storage/4NBKDAFP/PhysRevLett.100.html},
  journal = {Physical Review Letters},
  number = {13}
}

@article{perez-floresHollanditetypeTiO2New2014,
  title = {Hollandite-Type {{TiO2}}: A New Negative Electrode Material for Sodium-Ion Batteries},
  author = {{P{\'e}rez-Flores}, J. C. and Baehtz, C. and Kuhn, a. and {Garc{\'i}a-Alvarado}, F.},
  year = {2014},
  volume = {2},
  pages = {1825},
  issn = {2050-7488},
  doi = {10.1039/c3ta13394j},
  journal = {Journal of Materials Chemistry A},
  number = {6}
}

@article{perezIPythonSystemInteractive2007,
  title = {{{IPython}}: {{A System}} for {{Interactive Scientific Computing}}},
  author = {Perez, Fernando and Granger, Brian E.},
  year = {2007},
  volume = {9},
  pages = {21--29},
  issn = {1521-9615},
  doi = {10.1109/MCSE.2007.53},
  journal = {Computing in Science \& Engineering},
  number = {3}
}

@article{perssonLithiumDiffusionGraphitic2010,
  title = {Lithium {{Diffusion}} in {{Graphitic Carbon}}},
  author = {Persson, Kristin and a. Sethuraman, Vijay and Hardwick, Laurence J. and Hinuma, Yoyo and Meng, Ying Shirley and {van der Ven}, Anton and Srinivasan, Venkat and Kostecki, Robert and Ceder, Gerbrand},
  year = {2010},
  month = apr,
  volume = {1},
  pages = {1176--1180},
  issn = {1948-7185},
  doi = {10.1021/jz100188d},
  abstract = {Graphitic carbon is currently considered the state-of-the-art material for the negative electrode in lithium ion cells, mainly due to its high reversibility and low operating potential. However, carbon anodes exhibit mediocre charge/ discharge rate performance, which contributes to severe transport-induced surface structural damage upon prolonged cycling and limits the lifetime of the cell. Lithium bulk diffusion in graphitic carbon is not yet completely understood, partly due to the complexity of measuring bulk transport properties in finite-sized nonisotropic particles. To solve this problem for graphite, we use the Devanathan- Stachurski electrochemical methodology combined with ab initio computations to deconvolute and quantify the mechanism of lithium ion diffusion in highly oriented pyrolytic graphite (HOPG). The results reveal inherent high lithium ion diffusivity in the direction parallel to the graphene plane ({$\sim$}10-7-10-6 cm2 s-1), as compared to sluggish lithiumion transport along grain boundaries ({$\sim$}10-11cm2 s-1), indicating the possibility of rational design of carbonaceous materials and composite electrodes with very high rate capability.},
  file = {/Users/shyue/Zotero/storage/UU6JXSLK/2010 - Persson et al. - The Journal of Physical Chemistry Letters.pdf},
  journal = {The Journal of Physical Chemistry Letters},
  number = {8}
}

@article{perssonPredictionSolidaqueousEquilibria2012,
  title = {Prediction of Solid-Aqueous Equilibria: {{Scheme}} to Combine First-Principles Calculations of Solids with Experimental Aqueous States},
  author = {a. Persson, Kristin and Waldwick, Bryn and Lazic, Predrag and Ceder, Gerbrand},
  year = {2012},
  month = jun,
  volume = {85},
  pages = {1--12},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.85.235438},
  abstract = {We present an efficient scheme for combining ab initio calculated solid states with experimental aqueous states through a framework of consistent reference energies. Our work enables accurate prediction of phase stability and dissolution in equilibrium with water, which has many important application areas. We formally outline the thermodynamic principles of the scheme and show examples of successful applications of the proposed framework on (1) the evaluation of thewater-splitting photocatalystmaterial Ta3N5 for aqueous stability, (2) the stability of small nanoparticle Pt in acid water, and (3) the prediction of particle morphology and facet stabilization of olivine LiFePO4 as a function of aqueous conditions.},
  file = {/Users/shyue/Zotero/storage/H92QV2AE/2012 - Persson et al. - Physical Review B(2).pdf},
  journal = {Physical Review B},
  number = {23}
}

@article{petersGrowingStringMethod2004,
  title = {A Growing String Method for Determining Transition States: Comparison to the Nudged Elastic Band and String Methods.},
  author = {Peters, Baron and Heyden, Andreas and Bell, Alexis T and Chakraborty, Arup},
  year = {2004},
  month = may,
  volume = {120},
  pages = {7877--86},
  issn = {0021-9606},
  doi = {10.1063/1.1691018},
  abstract = {Interpolation methods such as the nudged elastic band and string methods are widely used for calculating minimum energy pathways and transition states for chemical reactions. Both methods require an initial guess for the reaction pathway. A poorly chosen initial guess can cause slow convergence, convergence to an incorrect pathway, or even failed electronic structure force calculations along the guessed pathway. This paper presents a growing string method that can find minimum energy pathways and transition states without the requirement of an initial guess for the pathway. The growing string begins as two string fragments, one associated with the reactants and the other with the products. Each string fragment is grown separately until the fragments converge. Once the two fragments join, the full string moves toward the minimum energy pathway according to the algorithm for the string method. This paper compares the growing string method to the string method and to the nudged elastic band method using the alanine dipeptide rearrangement as an example. In this example, for which the linearly interpolated guess is far from the minimum energy pathway, the growing string method finds the saddle point with significantly fewer electronic structure force calculations than the string method or the nudged elastic band method.},
  file = {/Users/shyue/Zotero/storage/REEL39DF/2004 - Peters et al. - The Journal of chemical physics.pdf},
  journal = {The Journal of chemical physics},
  number = {17},
  pmid = {15267702}
}

@article{petousisBenchmarkingDensityFunctional2016,
  title = {Benchmarking Density Functional Perturbation Theory to Enable High-Throughput Screening of Materials for Dielectric Constant and Refractive Index},
  author = {Petousis, Ioannis and Chen, Wei and Hautier, Geoffroy and Graf, Tanja and Schladt, Thomas D. and Persson, Kristin A. and Prinz, Fritz B.},
  year = {2016},
  volume = {93},
  pages = {115151},
  issn = {2469-9950},
  doi = {10.1103/PhysRevB.93.115151},
  file = {/Users/shyue/Zotero/storage/U3G6323B/2016 - Petousis et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {11}
}

@article{pettiforChemicalScaleCrystalstructure1984,
  title = {A Chemical Scale for Crystal-Structure Maps},
  author = {Pettifor, D.G.},
  year = {1984},
  month = jul,
  volume = {51},
  pages = {31--34},
  issn = {00381098},
  doi = {10.1016/0038-1098(84)90765-8},
  abstract = {A chemical scale \texttimes{} is presented which characterizes each atom in the periodic table. It allows a single two-dimensional structure map (Xa, XB) to be plotted for all binary compounds with a given stoichiometry ABn. The resultant map for 574AB compounds shows excellent structural separation, the 75 octet sp-sp compounds being perfectly separated amongst themselves.},
  file = {/Users/shyue/Zotero/storage/SXK23652/1984 - Pettifor - Solid State Communications.pdf},
  journal = {Solid State Communications},
  number = {1}
}

@article{pettiforStructureMapsAlloy1990,
  title = {Structure Maps in Alloy Design},
  author = {Pettifor, David G.},
  year = {1990},
  volume = {86},
  pages = {1209},
  issn = {0956-5000},
  doi = {10.1039/ft9908601209},
  abstract = {The empirical database on the structures of binary and ternary compounds can be ordered within a limited number of two-dimensional plots by using the recently proposed Mendeleev number, M, which takes a unique value for each element in the periodic table. Characterizing pseudobinaries by their average Mendeleev numbers MAa nd aBt,he structure maps (MAa, Ba)r e found to display similar domains of structural stability as those of the pure binaries. This allows the maps to be used as a guide in the search for new alloys with a required structu re-type.},
  file = {/Users/shyue/Zotero/storage/V9PHYK4W/1990 - Pettifor - Journal of the Chemical Society, Faraday Transactions.pdf},
  journal = {Journal of the Chemical Society, Faraday Transactions},
  number = {8}
}

@article{pfeifferSynthesisCrystalStructure2009,
  title = {Synthesis, {{Crystal Structure}} and {{Properties}} of {{Na}} 2 {{MnO}} 2},
  author = {Pfeiffer, Steffen and Jansen, Martin},
  year = {2009},
  month = feb,
  volume = {635},
  pages = {211--215},
  issn = {00442313},
  doi = {10.1002/zaac.200800315},
  abstract = {Na2MnO2 was prepared via the azide/nitrate route. Stoichiometric mixtures of the precursors (Mn2O3, NaN3 and NaNO3) were heated in an appropriate regime up to 390 \textdegree C and annealed at this temperature for 20 h, in specially designed silver containers. As the most prominent feature, the crystal structure of Na2MnO2 (C2/c, Z 12, a 12.5026(9), b 12.1006(9), c 6.0939(4)A \textdegree{} , {$\beta$} 117.94(0)\textdegree, 1556 independent reflections, R1 3.83 \% (all data)) forms a three dimensional framework polyanion of corner sharing MnO4-tetrahedra. The connectivity pattern of the tetrahedral building units corresponds to the moganite structure, a rare SiO2 modification. According to measurements of the magnetic susceptibility in the temperature range from 2 to 750 K, Na2MnO2 shows antiferromagnetic ordering below 250 K. Evaluation of the high temperature data employing the Curie-Weiss law revealed a magnetic moment of {$\mu$}eff 5.93 {$\mu$}B, confirming the presence of divalent manganese.},
  journal = {Zeitschrift f\"ur anorganische und allgemeine Chemie},
  keywords = {3,390,abstract,appropriate regime up to,azide,c and annealed,chiometric mixtures of the,ii,magnetic properties,mn 2 o 3,moganite-type topology,na 2 mno 2,nan 3 and nano,nitrate route,precursors,sodium manganate,stoi-,was prepared via the,were heated in an},
  number = {2}
}

@article{phadkeRapidSelfhealingHydrogels2012,
  title = {Rapid Self-Healing Hydrogels.},
  author = {Phadke, Ameya and Zhang, Chao and Arman, Bedri and Hsu, Cheng-Chih and a Mashelkar, Raghunath and Lele, Ashish K and Tauber, Michael J and Arya, Gaurav and Varghese, Shyni},
  year = {2012},
  month = mar,
  volume = {109},
  pages = {4383--8},
  issn = {1091-6490},
  doi = {10.1073/pnas.1201122109},
  abstract = {Synthetic materials that are capable of autonomous healing upon damage are being developed at a rapid pace because of their many potential applications. Despite these advancements, achieving self-healing in permanently cross-linked hydrogels has remained elusive because of the presence of water and irreversible cross-links. Here, we demonstrate that permanently cross-linked hydrogels can be engineered to exhibit self-healing in an aqueous environment. We achieve this feature by arming the hydrogel network with flexible-pendant side chains carrying an optimal balance of hydrophilic and hydrophobic moieties that allows the side chains to mediate hydrogen bonds across the hydrogel interfaces with minimal steric hindrance and hydrophobic collapse. The self-healing reported here is rapid, occurring within seconds of the insertion of a crack into the hydrogel or juxtaposition of two separate hydrogel pieces. The healing is reversible and can be switched on and off via changes in pH, allowing external control over the healing process. Moreover, the hydrogels can sustain multiple cycles of healing and separation without compromising their mechanical properties and healing kinetics. Beyond revealing how secondary interactions could be harnessed to introduce new functions to chemically cross-linked polymeric systems, we also demonstrate various potential applications of such easy-to-synthesize, smart, self-healing hydrogels.},
  file = {/Users/shyue/Zotero/storage/9ELXAJI6/2012 - Phadke et al. - Proceedings of the National Academy of Sciences of the United States of America.pdf},
  journal = {Proceedings of the National Academy of Sciences of the United States of America},
  keywords = {Amino Acids,Amino Acids: chemistry,Biomimetics,Buffers,Cross-Linking Reagents,Cross-Linking Reagents: chemistry,Fourier Transform Infrared,Fourier Transform Infrared: methods,Hydrogel,Hydrogel: chemistry,Hydrogels,Hydrogels: chemistry,Hydrogen Bonding,Hydrogen-Ion Concentration,Materials Testing,Mechanical,Molecular Conformation,Polystyrenes,Polystyrenes: chemistry,Raman,Raman: methods,Spectroscopy,Spectrum Analysis,Stress,Temperature,Urea,Urea: chemistry,Water,Water: chemistry},
  number = {12},
  pmid = {22392977}
}

@article{phamDamagetolerantArchitectedMaterials2019,
  title = {Damage-Tolerant Architected Materials Inspired by Crystal Microstructure},
  author = {Pham, Minh-Son and Liu, Chen and Todd, Iain and Lertthanasarn, Jedsada},
  year = {2019},
  month = jan,
  volume = {565},
  pages = {305--311},
  issn = {0028-0836},
  doi = {10.1038/s41586-018-0850-3},
  abstract = {Architected materials that consist of periodic arrangements of nodes and struts are lightweight and can exhibit combinations of properties (such as negative Poisson ratios) that do not occur in conventional solids. Architected materials reported previously are usually constructed from identical `unit cells' arranged so that they all have the same orientation. As a result, when loaded beyond the yield point, localized bands of high stress emerge, causing catastrophic collapse of the mechanical strength of the material. This `post-yielding collapse' is analogous to the rapid decreases in stress associated with dislocation slip in metallic single crystals. Here we use the hardening mechanisms found in crystalline materials to develop architected materials that are robust and damage-tolerant, by mimicking the microscale structure of crystalline materials\textemdash such as grain boundaries, precipitates and phases. The crystal-inspired mesoscale structures in our architected materials are as important for their mechanical properties as are crystallographic microstructures in metallic alloys. Our approach combines the hardening principles of metallurgy and architected materials, enabling the design of materials with desired properties.},
  file = {/Users/shyue/Zotero/storage/LNTMUXCK/2019 - Pham et al. - Nature.pdf},
  journal = {Nature},
  number = {7739}
}

license_type: permissive

branch_name: refs/heads/master

extension: bib