text:
039/C6TA09809F},
  abstract = {Electrolytes in current Na-ion batteries are mostly based on the same fundamental chemistry as those in Li-ion batteries \textendash{} a mixture of flammable liquid cyclic and linear organic carbonates leading to the same safety concerns especially during fast charging. All-solid-state Na-ion rechargeable batteries utilizing non-flammable ceramic Na superionic conductor electrolytes are a promising alternative. Among the known sodium conducting electrolytes the cubic Na 3 PS 4 phase has relatively high sodium ion conductivity exceeding 10 \`A4 S cm \`A1 at room temperature. Here we systematically study the doping of Na 3 PS 4 with Ge 4+ , Ti 4+ , Sn 4+ and optimise the processing of these phases. A maximum ionic conductivity of 2.5 \^A 10 \`A4 S cm \`A1 is achieved for Na 3.1 Sn 0.1 P 0.9 S 4 . Utilising this fast Na + ion conductor, a new class of all-solid-state Na 2+2d Fe 2\`Ad (SO 4 ) 3 |Na 3+x M x P 1\`Ax S 4 (M {$\frac{1}{4}$} Ge 4+ , Ti 4+ , Sn 4+ ) (x {$\frac{1}{4}$} 0, 0.1)|Na 2 Ti 3 O 7 sodium-ion secondary batteries is demonstrated that is based on earth-abundant safe materials and features high rate capability even at room temperature. All-solid-state Na 2+2d Fe 2\`Ad (SO 4 ) 3 |Na 3+x M x P 1\`Ax S 4 |Na 2 Ti 3 O 7 cells with the newly prepared electrolyte exhibited charge\textendash discharge cycles at room temperature between 1.5 V and 4.0 V. At low rates the initial capacity matches the theoretical capacity of ca. 113 mA h g \`A1 . At 2C rate the first discharge capacity at room temperature is still 83 mA h per gram of Na 2+2d Fe 2\`Ad (SO 4 ) 3 and at 80   C it rises to 109 mA h per gram with 80\% capacity retention over 100 cycles.},
  file = {/Users/shyue/Zotero/storage/ZXAHG93R/2017 - Rao et al. - J. Mater. Chem. A(2).pdf},
  journal = {J. Mater. Chem. A},
  keywords = {Nanoparticle,Nanowire,Solar cell,TiO2},
  number = {7}
}

@article{raoSituNeutronDiffraction2015,
  title = {In {{Situ Neutron Diffraction Monitoring}} of {{Li}} 7 {{La}} 3 {{Zr}} 2 {{O}} 12 {{Formation}}: {{Toward}} a {{Rational Synthesis}} of {{Garnet Solid Electrolytes}}.},
  author = {Rao, R. Prasada and Gu, Wenyi and Sharma, Neeraj and Peterson, Vanessa K. and Avdeev, Maxim and Adams, Stefan},
  year = {2015},
  month = apr,
  volume = {27},
  pages = {2903--2910},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b00149},
  file = {/Users/shyue/Zotero/storage/IKIEDBB8/2015 - Rao et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {8}
}

@article{raoStudiesLithiumArgyrodite2011,
  title = {Studies of Lithium Argyrodite Solid Electrolytes for All-Solid-State Batteries},
  author = {Rao, R. P. and Adams, S.},
  year = {2011},
  volume = {208},
  pages = {1804--1807},
  issn = {18626300},
  doi = {10.1002/pssa.201001117},
  abstract = {Rechargeable all-solid-state lithium Li-ion batteries (AS-LIBs) are attractive power sources for electrochemical applications; due to their potentiality in improving safety and stability over conventional batteries with liquid electrolytes. AS-LIBs require a Li-fast ion conductor (FIC) as the solid electrolyte. Finding a solid electrolyte with high ionic conductivity and compatibility with other battery components is a key factor in building high performance AS-LIBs. There have been numerous studies, e.g., on lithium rich sulfide glasses as solid electrolytes. However, the limited current density remains a major obstacle in developing competitive batteries based on the known solid electrolytes. Here we prepare argyrodite-type Li6PS5X (X = Cl, Br, I) using mechanical milling followed by annealing. XRD characterization reveals the formation and growth of Li6PS5X crystals in samples under varying annealing conditions. For Li6PS5Cl an ionic conductivity of the order of 10-4 S/cm is reached at room temperature, which is close to the Li mobility in conventional liquid electrolytes (LiPF6 in various carbonates) and well suitable for AS-LIBs.},
  file = {/Users/shyue/Zotero/storage/PJWN684S/2011 - Rao, Adams - Physica Status Solidi (A) Applications and Materials Science.pdf},
  journal = {Physica Status Solidi (A) Applications and Materials Science},
  keywords = {argyrodite,bond valence,ionic conductivity,solid electrolytes},
  number = {8}
}

@article{rappeChargeEquilibrationMolecular1991,
  title = {Charge Equilibration for Molecular Dynamics Simulations},
  author = {Rapp{\'e}, Anthony K. and Goddard, William A.},
  year = {1991},
  volume = {95},
  pages = {3358--3363},
  issn = {15731634},
  doi = {10.1007/s11242-016-0813-9},
  abstract = {We report here an approach for predicting charge distributions in molecules for use in molecular dynamics simulations. The input data are experimental atomic ionization potentials, electron affinities, and atomic radii. An atomic chemical potential is constructed by using these quantities plus shielded electrostatic interactions between all charges. Requiring equal chemical potentials leads to equilibrium charges that depend upon geometry. This charge equilibration (QEq) approach leads to charges in excellent agreement with experimental dipole moments and with the atomic charges obtained from the electrostatic potentials of accurate ab initio calculations. QEq can be used to predict charges for any polymer, ceramic, semiconductor,or biological system, allowing extension of molecular dynamics studies to broad classes of new systems. The charges depend upon environment and change during molecular dynamics calculations. We indicate how this approach can also be used to predict infrared intensities, dielectric constants, and other charge-related properties.},
  journal = {Journal of Physical Chemistry},
  number = {8},
  pmid = {3295}
}

@article{rappeUFFFullPeriodic1992,
  title = {{{UFF}}, a {{Full Periodic Table Force Field}} for {{Molecular Mechanics}} and {{Molecular Dynamics Simulations}}},
  author = {Rappe, AK and Casewit, CJ and Colwell, KS and Goddard III, WA and Skiff, WM},
  year = {1992},
  month = jul,
  volume = {114},
  pages = {10024--10035},
  issn = {1552-4981},
  abstract = {The newly developed Ti-15Mo-1Bi alloy not only possesses all the desirable mechanical properties inherent to beta-Ti Mo alloys, but may even enjoy better clinical applicability with the addition of bismuth element, which has long been administered as antibacterial and antitumor medicines. A significantly higher viability of 3T3 cells was demonstrated when they were grown on Ti-15Mo-1Bi alloy than on Ti-15Mo and Ti-6Al-4V. Cells incubated in the medium conditioned by Bi powder at 37 degrees C for 96 h exhibited viability similar to that in the blank group and higher than that in the Ni conditioned group. In vivo experiments using 6 mm x 2 mm metal pin implanted into the epicondyle of rabbit femur revealed superior potential of new bone growth and better persistence of the deposited bony tissue with the Ti-15Mo-1Bi alloy in contrast to that with Ti-6Al-4V. The difference is evident at 12th week and become even more prominent after 26 weeks, with the new bone area measuring 249\% of that around Ti-6Al-4V alloy. In summary, Ti-15Mo-1Bi alloys show no cytotoxicity in the in-vitro test and demonstrates superior ability to retain bone in the in-vivo implantation experiment as compared with Ti-6Al-4V alloys. (c) 2009 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 2009.},
  file = {/Users/shyue/Zotero/storage/HX8P3L94/1992 - Rappe et al. - Journal of American Chemical Society.pdf;/Users/shyue/Zotero/storage/LRBWMEHT/1992 - Rappe et al. - Journal of the American Chemical Society.pdf;/Users/shyue/Zotero/storage/SQSCGYZM/Rappe et al. - 1992 - UFF, a full periodic table force field for molecul.pdf},
  journal = {Journal of American Chemical Society},
  keywords = {Bupivacain,Continuous epidural block,Fentanyl,Postoperative analgesia,Ropivacain},
  pmid = {19630058}
}

@book{rappoportWhichFunctionalShould2008,
  title = {Which Functional Should {{I}} Choose ?},
  author = {Rappoport, Dmitrij and Crawford, Nathan R M and Furche, Filipp and Burke, Kieron},
  year = {2008},
  file = {/Users/shyue/Zotero/storage/UE5ZDITY/2008 - Rappoport et al. - Unknown.pdf}
}

@article{ratanaphanGrainBoundaryEnergies2015,
  title = {Grain Boundary Energies in Body-Centered Cubic Metals},
  author = {Ratanaphan, Sutatch and Olmsted, David L. and Bulatov, Vasily V. and Holm, Elizabeth A. and Rollett, Anthony D. and Rohrer, Gregory S.},
  year = {2015},
  volume = {88},
  pages = {346--354},
  issn = {13596454},
  doi = {10.1016/j.actamat.2015.01.069},
  abstract = {Atomistic simulations using the embedded atom method were employed to compute the energies of 408 distinct grain boundaries in bcc Fe and Mo. This set includes grain boundaries that have tilt, twist, and mixed character and coincidence site lattices ranging from ??3 to ??323. The results show that grain boundary energies in Fe and Mo are influenced more by the grain boundary plane orientation than by the lattice misorientation or lattice coincidence. Furthermore, grain boundaries with (1 1 0) planes on both sides of the boundary have low energies, regardless of the misorientation angle or geometric character. Grain boundaries of the same type in Fe and Mo have strongly correlated energies that scale with the ratio of the cohesive energies of the two metals.},
  file = {/Users/shyue/Zotero/storage/W7CTVMFV/2015 - Ratanaphan et al. - Acta Materialia.pdf},
  journal = {Acta Materialia},
  keywords = {Atomistic calculations,bcc metals,Grain boundaries,Grain boundary energy}
}

@article{rauschnotTheoreticalDeterminationRedox2009,
  title = {Theoretical Determination of the Redox Potentials of {{NRH}}:Quinone Oxidoreductase 2 Using Quantum Mechanical/Molecular Mechanical Simulations.},
  author = {Rauschnot, James C and Yang, Chee and Yang, Vang and Bhattacharyya, Sudeep},
  year = {2009},
  month = jun,
  volume = {113},
  pages = {8149--57},
  issn = {1520-6106},
  doi = {10.1021/jp901854a},
  abstract = {NRH:quinone oxidoreductase 2 (NQO2) is a flavoenzyme that catalyzes a one-step two-electron reduction of quinones. During this enzyme catalysis, the 7,8-dimethyl isoalloxazine (flavin) ring of the enzyme-bound cofactor, flavin adenine dinucleotide (FAD), shuttles between reduced and oxidized states as the enzyme passes through multiple cycles of binding/release of alternate substrates. These redox changes in NQO2, however, lead to unequal charge separation between the flavin ring and the active site, which must be stabilized by reorganization of the surrounding protein matrix. In this study, we have used a combined quantum mechanical/molecular mechanical method to simulate the electron and proton addition reactions of the flavin-bound NQO2. We have computed the redox potentials and pK(a)'s of the enzyme-bound flavin. The present work demonstrates that upon reduction, the NQO2 active site stabilizes the flavin anionic hydroquinone state. Simulation data has also allowed quantitative estimation of the electrostatic contributions of active site residues. Their significance in oscillatory redox transition of this flavoenzyme is discussed.},
  file = {/Users/shyue/Zotero/storage/328QV4CX/2009 - Rauschnot et al. - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  keywords = {Models,Molecular,Oxidation-Reduction,Quantum Theory,Quinone Reductases,Thermodynamics},
  number = {23},
  pmid = {19445526}
}

@article{ravikumarEffectSaltConcentration2018,
  title = {Effect of {{Salt Concentration}} on {{Properties}} of {{Lithium Ion Battery Electrolytes}}: {{A Molecular Dynamics Study}}},
  author = {Ravikumar, Bharath and Mynam, Mahesh and Rai, Beena},
  year = {2018},
  volume = {122},
  pages = {8173--8181},
  issn = {19327455},
  doi = {10.1021/acs.jpcc.8b02072},
  abstract = {Electrolyte solutions of 1 M concentration are typically used in lithium ion batteries (LIB) for optimal performance. However, recently, superconcentrated electrolytes have been proposed to be a promising alternative to 1 M solutions, Despite their improved stability features, application of the concentrated electrolytes is hindered by their poor transport properties. We probe EC-LiPF6 electrolyte system for a range of concentrations: 0.06 to 4 M using molecular dynamics simulations to study the effect of concentration on transport and structural properties. Molecular structure of the solution changes with concentration from a predominantly solvent separated ion pair (SSIP) configuration at the dilute limit to an aggregate rich configuration at high concentration. Depletion of SSIPs and formation of more aggregates at higher concentrations affect the transport properties. The present work provides insights into the relation between molecular structure and performance of the electrolyte solution and suggests ways to design novel concentrated electrolytes.},
  file = {/Users/shyue/Zotero/storage/T485YMK5/2018 - Ravikumar, Mynam, Rai - Journal of Physical Chemistry C.pdf},
  journal = {Journal of Physical Chemistry C},
  number = {15}
}

@article{raymondCalculatedOneElectronReduction1997,
  title = {Calculated {{One}}-{{Electron Reduction Potentials}} and {{Solvation Structures}} for {{Selected}} p -{{Benzoquinones}} in {{Water}}},
  author = {Raymond, Kevin S. and Grafton, Anthony K. and Wheeler, Ralph A.},
  year = {1997},
  month = jan,
  volume = {101},
  pages = {623--631},
  issn = {1520-6106},
  doi = {10.1021/jp961852h},
  abstract = {The one-electron reduction of quinones is important not only in electrochemistry but also in biochemical energy storage, energy utilization, and organic chemcial reactions. Thermodynamic cycles are investigated to estimate aqueous one-electron reduction potentials for the redox indicators p-benzoquinone and p-duroquinone, as well as chloro-substituted p-benzoquinones. Gas-phase reduction free energy differences are approximated from electron affinities calculated by using the hybrid HartreeFock/density-functional B3LYP method, a semiempirical quantum chemical method that expresses a molecule's exchange-correlation energy as a weighted sum of HartreeFock, local, and gradient-corrected density-functional energies. Free energy perturbation theory was used with molecular dynamics simulations (at constant temperature, pressure, and number of atoms) to estimate hydration free energy differences. Calculated one-electron reduction potentials for the quinones are within 10190 meV of experimental values. An exceptionally accurate reduction potential was calculated for p-benzoquinone (E0calc = 4.51 eV and E0expt = 4.52 to 4.54 eV) and least accuracy was obtained for p-duroquinone (E0calc = 3.99 eV and E0expt = 4.184.21 eV). Radial distribution functions show that more hydrogens contact the oxygens of the p-benzosemiquinone anions than the oxygen atoms of the neutral quinones. The strengths and numbers of water hydrogen bonds to the semiquinone anions also correlate with hydration free energy differences between the quinones and their semiquinone anions, implying that models of water solvation designed to reproduce hydration free energy differences or reduction potentials should somehow incorporate the effects of specific solutewater interactions.},
  file = {/Users/shyue/Zotero/storage/L66SQ4LR/1997 - Raymond, Grafton, Wheeler - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  number = {4}
}

@article{readCharacterizationLithiumOxygen2002,
  title = {Characterization of the {{Lithium}}/{{Oxygen Organic Electrolyte Battery}}},
  author = {Read, J.},
  year = {2002},
  volume = {149},
  pages = {A1190},
  issn = {00134651},
  doi = {10.1149/1.1498256},
  file = {/Users/shyue/Zotero/storage/DN8SMPDK/2002 - Read - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {9}
}

@article{readDislocationModelsCrystal1950,
  title = {Dislocation {{Models}} of {{Crystal Grain Boundaries}}},
  author = {Read, W. T. and Shockley, W.},
  year = {1950},
  month = may,
  volume = {78},
  pages = {275--289},
  doi = {10.1103/PhysRev.78.275},
  abstract = {The energies and motions of grain boundaries between two crystallites are investigated theoretically using the dislocation model of grain boundaries. Quantitative predictions made for simple boundaries for cases in which the plane of the boundary contains the axis of relative rotation of the grains appear to agree with available experimental data. The quantitative expression for energy per unit area for small angles is approximately [Ga4{$\pi$}(1-{$\sigma$})]\texttheta [A-ln\texttheta ] where G is the rigidity modulus, a the lattice constant, {$\sigma$} Poisson's ratio, \texttheta{} the relative rotation and A approximately 0.23. Grain boundaries of the form considered may permit intercrystalline slip and may act as stress raisers for the generation of dislocations.},
  file = {/Users/shyue/Zotero/storage/GBYDY634/Read and Shockley - 1950 - Dislocation Models of Crystal Grain Boundaries.pdf;/Users/shyue/Zotero/storage/5B3RLTE8/PhysRev.78.html},
  journal = {Physical Review},
  number = {3}
}

@article{readEtherBasedElectrolytesLithium2006,
  title = {Ether-{{Based Electrolytes}} for the {{Lithium}}/{{Oxygen Organic Electrolyte Battery}}},
  author = {Read, J.},
  year = {2006},
  volume = {153},
  pages = {A96},
  issn = {00134651},
  doi = {10.1149/1.2131827},
  file = {/Users/shyue/Zotero/storage/JY7KXEUT/2006 - Read - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {1}
}

@article{readOxygenTransportProperties2003,
  title = {Oxygen {{Transport Properties}} of {{Organic Electrolytes}} and {{Performance}} of {{Lithium}}/{{Oxygen Battery}}},
  author = {Read, J. and Mutolo, K. and Ervin, M. and Behl, W. and Wolfenstine, J. and Driedger, a. and Foster, D.},
  year = {2003},
  volume = {150},
  pages = {A1351},
  issn = {00134651},
  doi = {10.1149/1.1606454},
  file = {/Users/shyue/Zotero/storage/F8X79ZRA/2003 - Read et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {10}
}

@article{realeCompatibilityPy24TFSILiTFSI2009,
  title = {Compatibility of the {{Py24TFSI}}\textendash{{LiTFSI}} Ionic Liquid Solution with {{Li4Ti5O12}} and {{LiFePO4}} Lithium Ion Battery Electrodes},
  author = {Reale, P. and Fernicola, a. and Scrosati, B.},
  year = {2009},
  volume = {194},
  pages = {182--189},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2009.05.016},
  file = {/Users/shyue/Zotero/storage/W9SC28NT/2009 - Reale, Fernicola, Scrosati - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  number = {1}
}

@article{reedElectrochemicalChargeTransfer2008,
  title = {Electrochemical Charge Transfer at a Metallic Electrode: A Simulation Study.},
  author = {Reed, Stewart K and Madden, Paul A and Papadopoulos, Aristides},
  year = {2008},
  month = mar,
  volume = {128},
  pages = {124701},
  issn = {0021-9606},
  doi = {10.1063/1.2844801},
  abstract = {The calculation of the Marcus free energy curves for electron transfer events between a redox species and a metallic electrode in an atomistic simulation designed to model the electrochemical interface with an ionic liquid is described. The calculation is performed on a system comprising a molten salt mixture confined between model metallic electrodes [Reed et al., J. Chem. Phys. 126, 084704 (2007)] which are maintained at a constant electrical potential. The calculation therefore includes a self-consistent description of the screening of the electrode potential by the liquid and the polarization of the electrode by the ions (image charge effects). The purpose of the study was to examine how the Marcus curves depend on the applied potential and on the distance of the redox species from an electrode. The pronounced oscillations in the mean electrical potential seen in molten salt systems in the "double-layer" region are not reflected in the reaction free energy for the electron transfer event. The reorganization energy depends markedly on the distance of the redox ion from the electrode surface because of image charge effects.},
  file = {/Users/shyue/Zotero/storage/D3QNWYUA/2008 - Reed, Madden, Papadopoulos - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  keywords = {Chemical,Computer Simulation,Electrochemistry,Electrodes,Electrons,Metals,Metals: chemistry,Models,Oxidation-Reduction,Quantum Theory,Surface Properties},
  number = {12},
  pmid = {18376954}
}

@article{rehrInitioTheoryCalculations2009,
  title = {Ab Initio Theory and Calculations of {{X}}-Ray Spectra},
  author = {Rehr, John J. and Kas, Joshua J. and Prange, Micah P. and Sorini, Adam P. and Takimoto, Yoshinari and Vila, Fernando},
  year = {2009},
  volume = {10},
  pages = {548--559},
  issn = {16310705},
  doi = {10.1016/j.crhy.2008.08.004},
  abstract = {There has been dramatic progress in recent years both in the calculation and interpretation of various x-ray spectroscopies. However, current theoretical calculations often use a number of simplified models to account for many-body effects, in lieu of first principles calculations. In an effort to overcome these limitations we describe in this article a number of recent advances in theory and in theoretical codes which offer the prospect of parameter free calculations that include the dominant many-body effects. These advances are based on ab initio calculations of the dielectric and vibrational response of a system. Calculations of the dielectric function over a broad spectrum yield system dependent self-energies and mean-free paths, as well as intrinsic losses due to multi-electron excitations. Calculations of the dynamical matrix yield vibrational damping in terms of multiple-scattering Debye-Waller factors. Our ab initio methods for determining these many-body effects have led to new, improved, and broadly applicable x-ray and electron spectroscopy codes. To cite this article: J.J. Rehr et al., C. R. Physique 10 (2009). \textcopyright{} 2008 Acad\'emie des sciences.},
  file = {/Users/shyue/Zotero/storage/3EKKJWXB/2009 - Rehr et al. - Comptes Rendus Physique.pdf},
  journal = {Comptes Rendus Physique},
  keywords = {BSE,EXAFS,TDDFT,XAS},
  number = {6}
}

@article{rehrTheoreticalApproachesXray2000,
  title = {Theoretical Approaches to X-Ray Absorption Fine Structure},
  author = {Rehr, J J},
  year = {2000},
  volume = {72},
  pages = {621--654},
  issn = {0034-6861},
  doi = {10.1103/RevModPhys.72.621},
  abstract = {Dramatic advances in the understanding of x-ray absorption fine structure (XAFS) have been made over the past few decades, which have led ultimately to a highly quantitative theory. This review covers these developments from a unified multiple-scattering viewpoint. The authors focus on extended x-ray absorption fine structure (EXAFS) well above an x-ray edge, and, to a lesser extent, on x-ray absorption near-edge structure (XANES) closer to an edge. The discussion includes both formal considerations, derived from a many-electron formulation, and practical computational methods based on independent-electron models, with many-body effects lumped into various inelastic losses and energy shifts. The main conceptual issues in XAFS theory are identified and their relative importance is assessed; these include the convergence of the multiple-scattering expansion, curved-wave effects, the scattering potential, inelastic losses, self-energy shifts, and vibrations and structural disorder. The advantages and limitations of current computational approaches are addressed, with particular regard to quantitative experimental comparisons.},
  file = {/Users/shyue/Zotero/storage/MVBVRTBX/2000 - Rehr - Reviews of Modern Physics.pdf},
  journal = {Reviews of Modern Physics},
  number = {3}
}

@article{reichardtPolarityIonicLiquids2005,
  title = {Polarity of Ionic Liquids Determined Empirically by Means of Solvatochromic Pyridinium {{N}}-Phenolate Betaine Dyes},
  author = {Reichardt, Christian},
  year = {2005},
  month = apr,
  volume = {7},
  pages = {339},
  issn = {1463-9262},
  doi = {10.1039/b500106b},
  file = {/Users/shyue/Zotero/storage/EXWLN5GA/2005 - Reichardt - Green Chemistry.pdf},
  journal = {Green Chemistry},
  language = {en},
  number = {5}
}

@article{reidVibronicBandsAre2000,
  title = {Vibronic Bands Are Compared with the Experimental Data. {{Over}} the Past Several Decades Energy Levels and Transition Intensities for the 4 f},
  author = {Reid, M F and Pieterson, L Van and Wegh, R T and Meijerink, A},
  year = {2000},
  volume = {62},
  pages = {744--749},
  file = {/Users/shyue/Zotero/storage/U5VA34VR/2000 - Reid et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {22}
}

@article{reiherElucidatingReactionMechanisms2017,
  title = {Elucidating Reaction Mechanisms on Quantum Computers},
  author = {Reiher, Markus and Wiebe, Nathan and Svore, Krysta M and Wecker, Dave and Troyer, Matthias},
  year = {2017},
  month = jul,
  volume = {114},
  pages = {7555--7560},
  issn = {0027-8424},
  doi = {10.1073/pnas.1619152114},
  abstract = {We show how a quantum computer can be employed to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical-computer simulations for such problems, to significantly increase their accuracy and enable hitherto intractable simulations. Detailed resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. This demonstrates that quantum computers will realistically be able to tackle important problems in chemistry that are both scientifically and economically significant.},
  file = {/Users/shyue/Zotero/storage/ADPR8S38/2017 - Reiher et al. - Proceedings of the National Academy of Sciences.pdf},
  journal = {Proceedings of the National Academy of Sciences},
  number = {29},
  pmid = {26366854}
}

@article{reimersElectrochemicalSituXRay1992,
  title = {Electrochemical and {{In Situ X}}-{{Ray Diffraction Studies}} of {{Lithium Intercalation}} in {{Li}}[Sub x]{{CoO}}[Sub 2]},
  author = {Reimers, Jan N. and Dahn, JR},
  year = {1992},
  volume = {139},
  pages = {2091},
  issn = {00134651},
  doi = {10.1149/1.2221184},
  abstract = {Electrochemical properties of LixCoO2 are studied as Li is deintercalated from LiCoO2. High precision voltage measurementsand in situ x-ray diffraction indicate a sequence of three distinct phase transitions as x varies from 1 to 0.4. Twoof the transitions are situated slightly above and below x = 1/2 and are caused by an order/disorder transition of the lithiumions. The order/disorder transition is studied as a function of temperature allowing the determination of an order/disorderphase diagram. In situ x-ray diffraction measurements facilitate a direct observation of the effects of deintercalationon the host lattice crystal structure. The other phase transition is shown to be first order (coexisting phases are observedfor 0.75 x 0.93) involving a significant expansion of the c-lattice parameter of the hexagonal unit cell. We reportthe variation of the lattice constants of LixCoO2 with x and show that the phase transition to the lithium ordered phasenear x = 1/2 is accompanied by a lattice distortion to a monoclinic unit cell with aMon = 4.865 (2) \textbackslash AA, bMon = 2.806 (1) \textbackslash AA, cMon = 14.420 (4) \textbackslash AA and = 90.77 (3). Finally we report an overall phase diagram for 0.4 x 1.0 and \textendash 10\textdegree C T 60\textdegree C.},
  file = {/Users/shyue/Zotero/storage/WC7MQUZQ/1992 - Reimers, Dahn - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {8}
}

@article{remediakisBandstructureCalculationsSemiconductors1999,
  title = {Band-Structure Calculations for Semiconductors within Generalized-Density-Functional Theory},
  author = {Remediakis, I. and Kaxiras, Efthimios},
  year = {1999},
  volume = {59},
  pages = {5536--5543},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.59.5536},
  abstract = {We present band-structure calculations of several semiconductors and insulators within the framework of density-functional theory in the local-density approximation (DFT/LDA), employing the correction for excited states proposed by Fritsche and co-workers. We applied the method to examine typical elemental (C,Si,Ge), compound group-IV (SiC, SiGe, GeC) and compound III-IV semiconductors (AlN, AlP, AlAs, AlSb, GaN, GaP, GaAs, GaSb, InP, InAs, InSb), and examined in detail the approximations involved in the conduction-band energy correction. This quite simple method (referred to as generalized density-functional theory), while not a substitute for more rigorous theoretical approaches such as the GW method, gives results in reasonable agreement with experiment. Thus, it makes possible the calculation of semiconductor band gaps with the computational effort of a DFT/LDA calculation, at least for systems where more elaborate methods are not readily applicable.},
  file = {/Users/shyue/Zotero/storage/ZZRBYTQA/1999 - Remediakis, Kaxiras - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {8}
}

@article{renDirectObservationLithium2015,
  title = {Direct Observation of Lithium Dendrites inside Garnet-Type Lithium-Ion Solid Electrolyte},
  author = {Ren, Yaoyu and Shen, Yang and Lin, Yuanhua and Nan, Ce-Wen},
  year = {2015},
  month = aug,
  volume = {57},
  pages = {27--30},
  issn = {1388-2481},
  doi = {10.1016/j.elecom.2015.05.001},
  abstract = {This work investigated the resistance of Al-contained Li6.75La3Zr1.75Ta0.25O12 (LLZTO) sintered pellets to lithium dendrites. The short-circuiting period for Li/LLZTO/Li cells under a high applied direct current showed positive correlation to the variation in the relative densities of the LLZTO pellets sintered at different temperatures. Lithium dendrites were observed directly inside short-circuited LLZTO electrolytes. Our observations demonstrate that lithium dendrites can grow through grain boundaries and interconnected pores in the ceramic electrolytes.},
  file = {/Users/shyue/Zotero/storage/CNXLGP7V/Ren et al. - 2015 - Direct observation of lithium dendrites inside gar.pdf;/Users/shyue/Zotero/storage/9465GRI8/S1388248115001241.html},
  journal = {Electrochemistry Communications},
  keywords = {Ex-situ SEM,Garnet-type solid electrolyte,Lithium dendrites}
}

@article{renEffectsLiSource2015,
  title = {Effects of {{Li}} Source on Microstructure and Ionic Conductivity of {{Al}}-Contained {{Li6}}.{{75La3Zr1}}.{{75Ta0}}.{{25O12}} Ceramics},
  author = {Ren, Yaoyu and Deng, Hui and Chen, Rujun and Shen, Yang and Lin, Yuanhua and Nan, Ce-wen},
  year = {2015},
  month = feb,
  volume = {35},
  pages = {561--572},
  issn = {09552219},
  doi = {10.1016/j.jeurceramsoc.2014.09.007},
  file = {/Users/shyue/Zotero/storage/C3S9J9ZU/2015 - Ren et al. - Journal of the European Ceramic Society.pdf},
  journal = {Journal of the European Ceramic Society},
  keywords = {ionic conduction,li source,lithium garnet structure,microstructure,ta doping},
  number = {2}
}

@article{renganathanTheoreticalAnalysisStresses2010,
  title = {Theoretical {{Analysis}} of {{Stresses}} in a {{Lithium Ion Cell}}},
  author = {Renganathan, Sindhuja and Sikha, Godfrey and Santhanagopalan, Shriram and White, Ralph E.},
  year = {2010},
  volume = {157},
  pages = {A155},
  issn = {00134651},
  doi = {10.1149/1.3261809},
  abstract = {A mathematical model to simulate the generation of mechanical stress during the discharge process in a dual porous insertion electrode cell sandwich comprised of lithium cobalt oxide and carbon is presented. The model attributes stress buildup within intercalation electrodes to two different aspects: changes in the lattice volume due to intercalation and phase transformation during the charge/discharge process. The model is used to predict the influence of cell design parameters such as thickness, porosity, and particle size of the electrodes on the magnitude of stress generation. The model developed in this study can be used to understand the mechanical degradation in a porous electrode during an intercalation/deintercalation process, and the use of this model results in an improved design for battery electrodes that are mechanically durable over an extended period of operation. \textcopyright},
  file = {/Users/shyue/Zotero/storage/CTPS6JUY/2010 - Renganathan et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {2}
}

@article{renInverseDesignCrystals2020,
  title = {Inverse Design of Crystals Using Generalized Invertible Crystallographic Representation},
  author = {Ren, Zekun and Noh, Juhwan and Tian, Siyu and Oviedo, Felipe and Xing, Guangzong and Liang, Qiaohao and Aberle, Armin and Liu, Yi and Li, Qianxiao and Jayavelu, Senthilnath and Hippalgaonkar, Kedar and Jung, Yousung and Buonassisi, Tonio},
  year = {2020},
  month = jun,
  abstract = {Deep learning has fostered many novel applications in materials informatics. However, the inverse design of inorganic crystals, \$\textbackslash textit\{i.e.\}\$ generating new crystal structure with targeted properties, remains a grand challenge. An important ingredient for such generative models is an invertible representation that accesses the full periodic table. This is challenging due to limited data availability and the complexity of 3D periodic crystal structures. In this paper, we present a generalized invertible representation that encodes the crystallographic information into the descriptors in both real space and reciprocal space. Combining with a generative variational autoencoder (VAE), a wide range of crystallographic structures and chemistries with desired properties can be inverse-designed. We show that our VAE model predicts novel crystal structures that do not exist in the training and test database (Materials Project) with targeted formation energies and band gaps. We validate those predicted crystals by first-principles calculations. Finally, to design solids with practical applications, we address the sparse label problem by building a semi-supervised VAE and demonstrate its successful prediction of unique thermoelectric materials},
  archivePrefix = {arXiv},
  eprint = {2005.07609},
  eprinttype = {arxiv},
  file = {/Users/shyue/Zotero/storage/FYCNMNS8/Ren et al. - 2020 - Inverse design of crystals using generalized inver.pdf},
  journal = {arXiv:2005.07609 [cond-mat, physics:physics]},
  keywords = {Computer Science - Machine Learning,Condensed Matter - Materials Science,Physics - Computational Physics},
  language = {en},
  primaryClass = {cond-mat, physics:physics}
}

@article{renLowOverpotentialPotassiumOxygenBattery2013,
  title = {A {{Low}}-{{Overpotential Potassium}}-{{Oxygen Battery Based}} on {{Potassium Superoxide}}.},
  author = {Ren, Xiaodi and Wu, Yiying},
  year = {2013},
  month = feb,
  pages = {3--6},
  issn = {1520-5126},
  doi = {10.1021/ja312059q},
  abstract = {Li-O(2) battery is regarded as one of the most promising energy storage systems for future applications. However, its energy efficiency is greatly undermined by the large overpotentials of the discharge (formation of Li(2)O(2)) and charge (oxidation of Li(2)O(2)) reactions. The parasitic reactions of electrolyte and carbon electrode induced by the high charging potential cause the decay of capacity and limit the battery life. Here, a K-O(2) battery is report that uses K(+) ions to capture O(2)(-) to form the thermodynamically stable KO(2) product. This allows for the battery to operate through the one-electron redox process of O(2)/O(2)(-). Our studies confirm the formation and removal of KO(2) in the battery cycle test. Furthermore, without the use of catalysts, the battery shows a low discharge/charge potential gap of less than 50 mV at a modest current density, which is the lowest one that has ever been reported in metal-oxygen batteries.},
  file = {/Users/shyue/Zotero/storage/HG3T79XZ/2013 - Ren, Wu - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  pmid = {23402300}
}

@article{renNanoparticulateTiO2Anode2012,
  title = {Nanoparticulate {{TiO2}}({{B}}): {{An}} Anode for Lithium-Ion Batteries},
  author = {Ren, Yu and Liu, Zheng and Pourpoint, Fr{\'e}d{\'e}rique and Armstrong, A. Robert and Grey, Clare P. and Bruce, Peter G.},
  year = {2012},
  volume = {51},
  pages = {2164--2167},
  issn = {14337851},
  doi = {10.1002/anie.201108300},
  abstract = {Small but powerful: TiO(2) (B) with the smallest particle size yet reported (2.5\texttimes 4.3 nm) has been synthesized. Its volumetric capacity to store lithium, and hence charge, as an anode in a lithium-ion battery is greater than that of any other titanate at high rates (\textbackslash textgreater1000 mA g(-1) ).},
  journal = {Angewandte Chemie - International Edition},
  number = {9},
  pmid = {22252932}
}

@article{renOxygenReductionReaction2011,
  title = {Oxygen Reduction Reaction Catalyst on Lithium/Air Battery Discharge Performance},
  author = {Ren, Xiaoming and Zhang, Sheng S. and Tran, Dat T. and Read, Jeffrey},
  year = {2011},
  volume = {21},
  pages = {10118},
  issn = {0959-9428},
  doi = {10.1039/c0jm04170j},
  file = {/Users/shyue/Zotero/storage/6DTKQI3Y/2011 - Ren et al. - Journal of Materials Chemistry.pdf},
  journal = {Journal of Materials Chemistry},
  number = {27}
}

@article{rettenwanderArrheniusBehaviourBulk2018,
  title = {Arrhenius Behaviour of the Bulk {{Na}}-Ion Conductivity in {{Na}} \textbackslash textlesssub\textbackslash textgreater3\textbackslash textless/Sub\textbackslash textgreater {{Sc}} \textbackslash textlesssub\textbackslash textgreater2\textbackslash textless/Sub\textbackslash textgreater ({{PO}} \textbackslash textlesssub\textbackslash textgreater4\textbackslash textless/Sub\textbackslash textgreater ) \textbackslash textlesssub\textbackslash textgreater3\textbackslash textless/Sub\textbackslash textgreater Single Crystals Observed by Microcontact Impedance Spectroscopy},
  author = {Rettenwander, Daniel and Redhammer, G{\"u}nther J. and Guin, Marie and Benisek, Artur and Krueger, Hannes and Guillon, Olivier and Wilkening, Martin and Tietz, Frank and Fleig, Juergen},
  year = {2018},
  pages = {acs.chemmater.8b00179},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.8b00179},
  file = {/Users/shyue/Zotero/storage/V7F5EYAC/2018 - Rettenwander et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{reynierEntropyLiIntercalation2004,
  title = {Entropy of {{Li}} Intercalation in {{LixCoO2}}},
  author = {Reynier, Yvan and Graetz, Jason and {Swan-Wood}, Tabitha and Rez, Peter and Yazami, Rachid and Fultz, Brent},
  year = {2004},
  month = nov,
  volume = {70},
  pages = {174304},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.70.174304},
  abstract = {The entropy of lithiation of LixCoO2 for 0.5,x\o 1.0 was determined from measurements of the temperature dependence of equilibrated voltages of electrochemical cells. Measured changes in the entropy of the lithiation reaction were as large as 9.0 kB/atom, and as large as 4.2 kB/atom within the ``O3'' layered hexagonal structure of LixCoO2. Three contributions to the entropy of lithiation for the O3 phase were assessed by experiment and calculation. The phonon entropy of lithiation was determined from measurements of inelastic neutron scattering. Phonon entropy can account for much of the negative entropy of lithiation, but its changes with lithium concentration were found to be small. Electronic structure calculations in the local density approximation gave a small electronic entropy of lithiation of the O3 phase. The configurational entropy from lithium-vacancy disorder was large enough to account for most of the compositional trend in the entropy of lithiation of the O3 phase if ordered structures exist at lithium concentrations of x=1/2 and x=5/6. The electrochemical measurements showed the existence of a two-phase region in the composition range between x=5/6 and 0.95. Electronic structure calculations gave evidence that these phases were metallic and insulating, respectively. Changes of the electronic and configurational entropy were found to be of comparable importance for this metal-insulator transition.},
  file = {/Users/shyue/Zotero/storage/ZYRQL2KI/2004 - Reynier et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {17}
}

@article{rhoSurfaceChemistryLiFePO42007,
  title = {Surface {{Chemistry}} of {{LiFePO4}} Studied by {{Mossbauer}} and {{X}}-Ray {{Photoelectron Spectroscopy}} and {{Its Effect}} on {{Electrochemical Properties}}},
  author = {Rho, Y and Nazar, L and Perry, L and Ryan, D},
  year = {2007},
  volume = {4},
  pages = {A283--A289},
  file = {/Users/shyue/Zotero/storage/4IZNADEE/2007 - Rho et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society}
}

@article{richardsDesignLi2x2016,
  title = {Design of {{Li}} 1+2x {{Zn}} 1-x {{PS}} 4 , a New Lithium Ion Conductor},
  author = {Richards, William D. and Wang, Yan and Miara, Lincoln J. and Kim, Jae Chul and Ceder, Gerbrand},
  year = {2016},
  volume = {9},
  pages = {3272--3278},
  issn = {1754-5692},
  doi = {10.1039/C6EE02094A},
  abstract = {Recent theoretical work has uncovered that a body-centered-cubic (bcc) anion arrangement leads to high ionic conductivity in a number of fast lithium-ion conducting materials. Using this structural feature \% as a screening criterion, we find that the I4 material LiZnPS 4 contains such a framework and has the potential for very high ionic conductivity. In this work, we apply ab initio computational techniques to investigate in detail the ionic conductivity and defect properties of this material. We find that while the stoichiometric structure has poor ionic conductivity, engineering of its composition to introduce interstitial lithium defects is able to exploit the low migration barrier of the bcc anion framework. Our calculations predict a solid-solution regime extending to x = 0.5 in Li 1+2x Zn 1\`Ax PS 4 , and yield a new ionic conductor with exceptionally high lithium-ion conductivity, potentially exceeding 50 mS cm \`A1 at room temperature.},
  file = {/Users/shyue/Zotero/storage/KQG3G8YQ/2016 - Richards et al. - Energy Environ. Sci.pdf},
  journal = {Energy Environ. Sci.},
  number = {10}
}

@article{richardsDesignSynthesisSuperionic2016,
  title = {Design and Synthesis of the Superionic Conductor {{Na10SnP2S12}}},
  author = {Richards, William Davidson and Tsujimura, Tomoyuki and Miara, Lincoln J. and Wang, Yan and Kim, Jae Chul and Ong, Shyue Ping and Uechi, Ichiro and Suzuki, Naoki and Ceder, Gerbrand},
  year = {2016},
  month = mar,
  volume = {7},
  pages = {11009},
  issn = {2041-1723},
  doi = {10.1038/ncomms11009},
  abstract = {Sodium-ion batteries are emerging as candidates for large-scale energy storage due to their low cost and the wide variety of cathode materials available. As battery size and adoption in critical applications increases, safety concerns are resurfacing due to the inherent flamm- ability of organic electrolytes currently in use in both lithium and sodium battery chemistries. Development of solid-state batteries with ionic electrolytes eliminates this concern, while also allowing novel device architectures and potentially improving cycle life. Here we report the computation-assisted discovery and synthesis of a high-performance solid-state electrolyte material: Na 10 SnP 2 S 12 , with room temperature ionic conductivity of 0.4 mS cm \`A rivalling the conductivity of the best sodium sulfide solid electrolytes to date. We also computationally investigate the variants of this compound where tin is substituted by ger- manium or silicon and find that the latter may achieve even higher conductivity.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/M2WXQXXK/2016 - Richards et al. - Nature Communications.pdf},
  journal = {Nature Communications}
}

@article{richardsInterfaceStabilitySolidState2016,
  title = {Interface {{Stability}} in {{Solid}}-{{State Batteries}}},
  author = {Richards, William D. and Miara, Lincoln J. and Wang, Yan and Kim, Jae Chul and Ceder, Gerbrand},
  year = {2016},
  month = jan,
  volume = {28},
  pages = {266--273},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b04082},
  file = {/Users/shyue/Zotero/storage/37ZNXEBP/2016 - Richards et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {1}
}

@article{rietveldProfileRefinementMethod1969,
  title = {A Profile Refinement Method for Nuclear and Magnetic Structures},
  author = {Rietveld, H. M.},
  year = {1969},
  month = jun,
  volume = {2},
  pages = {65--71},
  issn = {00218898},
  doi = {10.1107/S0021889869006558},
  file = {/Users/shyue/Zotero/storage/H5Z6ZJXT/Rietveld - 1969 - A profile refinement method for nuclear and magnet.pdf},
  journal = {Journal of Applied Crystallography},
  language = {en},
  number = {2}
}

@article{riveraPercolationLimitedIonicDiffusion2002,
  title = {Percolation-{{Limited Ionic Diffusion}} in {{Li}} 0.5 - x {{Na}} x {{La}} 0.5 {{TiO}} 3 {{Perovskites}} (0 {$\leq$} x {$\leq$} 0.5)},
  author = {Rivera, a and Le{\'o}n, C. and Santamar{\'i}a, J. and V{\'a}rez, A. and V'yunov, O. and Belous, a. G. and a. Alonso, J. and Sanz, J.},
  year = {2002},
  volume = {14},
  pages = {5148--5152},
  issn = {0897-4756},
  doi = {10.1021/cm0204627},
  file = {/Users/shyue/Zotero/storage/7MMEGLTN/2002 - Rivera et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{robertsHighThroughputElectrochemical2010,
  title = {High {{Throughput Electrochemical Observation}} of {{Structural Phase Changes}} in {{LiFe}} 1 - x {{Mn}} x {{PO}} 4 during {{Charge}} and {{Discharge}}},
  author = {Roberts, Matthew R and Vitins, Girts and Denuault, Guy and Owen, John R},
  year = {2010},
  volume = {157},
  pages = {381--386},
  doi = {10.1149/1.3294564},
  file = {/Users/shyue/Zotero/storage/EN9YA3LG/2010 - Roberts et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {4}
}

@article{robertsonOvercapacityLiNi2004,
  title = {Overcapacity of {{Li}}[{{Ni}}[Sub x]{{Li}}[Sub 1/3-2x/3]{{Mn}}[Sub 2/3-x/3]]{{O}}[Sub 2] {{Electrodes}}},
  author = {Robertson, Alastair D. and Bruce, Peter G.},
  year = {2004},
  volume = {7},
  pages = {A294},
  issn = {10990062},
  doi = {10.1149/1.1783114},
  abstract = {Layered lithium intercalation materials Li@NixLi1/322x/3Mn2/32x/3\#O2 with O3 structure are based on the layered compound Li2MnO3 (Li@Li1/3Mn2/3\#O2) in which 1Mn41 and 2Li1 ions are replaced by 3Ni21. On initial deintercalation of lithium, Ni21 is oxidized to Ni41 but further lithium removal is possible. Two mechanisms have been considered to explain the ability to overcharge, simultaneous oxygen loss or H1 exchange the latter are generated from decomposition of the electrolyte.We show that the dominant mechanism of Li overcapacity during electrochemical charging is oxygen loss, in agreement with Dahn's results. Some H1 exchange does occur, however, and this is greater at 55\textdegree C than at 30\textdegree C, accounting for about 25\% of the excess lithium removed at the higher temperature. In contrast to electrochemical charging, chemical removal of lithium using NO2BF4 is accompanied by more H1 exchange than oxygen loss.},
  file = {/Users/shyue/Zotero/storage/79FKC4RT/2004 - Robertson, Bruce - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {9}
}

@article{robertsonPhaseDiagramsCrystal1995,
  title = {Phase {{Diagrams}} and {{Crystal Chemistry}} in the {{Li}}+ {{Ion Conducting Perovskites}}, {{Lio}},5},
  author = {Robertson, A. D. and Martin, S. Garcia and Coats, A. and West, A. R.},
  year = {1995},
  volume = {5},
  pages = {1405--1412},
  abstract = {The stoichiometry, stability and polymorphism of the perovskite-related solid solutions, Lio,-{$\sim$}REo,,+,TiO, : RE = La, Nd, has been studied. For both series, the data are presented in the form of a temperature vs. composition phase diagram. Unit cell data for the different polymorphs (three in the La system, four in the Nd system) are presented, together with data on the composition and thermal history dependence of the lattice parameters. The phase composition and microstructure of selected ceramic samples were analysed by electron microprobe techniques.},
  file = {/Users/shyue/Zotero/storage/CYKXGJWF/1995 - Robertson et al. - Journal of Materials Chemistry.pdf},
  journal = {Journal of Materials Chemistry},
  number = {9}
}

@article{robertsonReviewCrystallineLithiumion1997,
  title = {Review of Crystalline Lithium-Ion Conductors Suitable for High Temperature Battery Applications},
  author = {Robertson, a D. and West, a R. and Ritchie, a G.},
  year = {1997},
  month = dec,
  volume = {104},
  pages = {1--11},
  issn = {01672738},
  doi = {10.1016/S0167-2738(97)00429-3},
  file = {/Users/shyue/Zotero/storage/ZB797I3I/1997 - Robertson, West, Ritchie - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {battery,conductivity,high temperature,lithium,lithium-ion battery,review},
  number = {1-2}
}

@article{rochAbsorptionSpectraCharge2020,
  title = {From {{Absorption Spectra}} to {{Charge Transfer}} in {{Nanoaggregates}} of {{Oligomers}} with {{Machine Learning}}},
  author = {Roch, Lo{\"i}c M. and Saikin, Semion K. and H{\"a}se, Florian and Friederich, Pascal and Goldsmith, Randall H. and Le{\'o}n, Salvador and {Aspuru-Guzik}, Al{\'a}n},
  year = {2020},
  month = jun,
  volume = {14},
  pages = {6589--6598},
  issn = {1936-0851, 1936-086X},
  doi = {10.1021/acsnano.0c00384},
  abstract = {Fast and inexpensive characterization of materials properties is a key element to discover novel functional materials. In this work, we suggest an approach employing three classes of Bayesian machine learning (ML) models to correlate electronic absorption spectra of nanoaggregates with the strength of intermolecular electronic couplings in organic conducting and semiconducting materials. As a specific model system, we consider poly(3,4-ethylenedioxythiophene) (PEDOT) polystyrene sulfonate, a cornerstone material for organic electronic applications, and so analyze the couplings between charged dimers of closely packed PEDOT oligomers that are at the heart of the material's unrivaled conductivity. We demonstrate that ML algorithms can identify correlations between the coupling strengths and the electronic absorption spectra. We also show that ML models can be trained to be transferable across a broad range of spectral resolutions and that the electronic couplings can be predicted from the simulated spectra with an 88\% accuracy when ML models are used as classifiers. Although the ML models employed in this study were trained on data generated by a multiscale computational workflow, they were able to leverage experimental data.},
  file = {/Users/shyue/Zotero/storage/2JR3KC4F/Roch et al. - 2020 - From Absorption Spectra to Charge Transfer in Nano.pdf},
  journal = {ACS Nano},
  language = {en},
  number = {6}
}

@article{rocquefelteFirstprincipleStudyIntercalation2003,
  title = {First-Principle Study of the Intercalation Process in the {{LixV2O5}} System},
  author = {Rocquefelte, Xavier and Boucher, Florent and Gressier, Pascal and Ouvrard, Guy},
  year = {2003},
  volume = {15},
  pages = {1812--1819},
  issn = {08974756},
  doi = {10.1021/cm021254h},
  abstract = {A theoretical study of the lithium intercalated LixV2O5 system has been performed using a dual approach, based on ab initio calculations and experimental data. Two main aspects have been investigated:? the atomic structure of each phase and the voltage of a lithium battery with a positive electrode made of LixV2O5. This approach leads to proposal of the full atomic arrangement for the different phases obtained during the reaction. Particularly, a structural arrangement is proposed for the debated ?-Li3V2O5 phase, based on a full simulation of its X-ray powder diagram. For the first time, an antiferromagnetic ordering is envisioned for ?-Li2V2O5. Finally, a very good simulation of the experimental open circuit voltage (OCV) curve of the battery, from x = 0 to x = 3, is obtained when the magnetic interactions are considered.},
  file = {/Users/shyue/Zotero/storage/FE38538B/2003 - Rocquefelte et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {9}
}

@article{rocquefelteFirstPrincipleStudyIntercalation2003,
  title = {First-{{Principle Study}} of the {{Intercalation Process}} in the {{LixV2O5 System}}},
  author = {Rocquefelte, Xavier and Boucher, Florent and Gressier, Pascal and Ouvrard, Guy},
  year = {2003},
  month = may,
  volume = {15},
  pages = {1812--1819},
  publisher = {{American Chemical Society}},
  issn = {0897-4756},
  doi = {10.1021/cm021254h},
  abstract = {A theoretical study of the lithium intercalated LixV2O5 system has been performed using a dual approach, based on ab initio calculations and experimental data. Two main aspects have been investigated:\, the atomic structure of each phase and the voltage of a lithium battery with a positive electrode made of LixV2O5. This approach leads to proposal of the full atomic arrangement for the different phases obtained during the reaction. Particularly, a structural arrangement is proposed for the debated {$\omega$}-Li3V2O5 phase, based on a full simulation of its X-ray powder diagram. For the first time, an antiferromagnetic ordering is envisioned for {$\zeta$}-Li2V2O5. Finally, a very good simulation of the experimental open circuit voltage (OCV) curve of the battery, from x = 0 to x = 3, is obtained when the magnetic interactions are considered.},
  file = {/Users/shyue/Zotero/storage/V8VYY3DR/Rocquefelte et al. - 2003 - First-Principle Study of the Intercalation Process.pdf;/Users/shyue/Zotero/storage/BTDDEN84/cm021254h.html},
  journal = {Chemistry of Materials},
  number = {9}
}

@incollection{rodenburgPtychographyRelatedDiffractive2008,
  title = {Ptychography and {{Related Diffractive Imaging Methods}}},
  booktitle = {Advances in {{Imaging}} and {{Electron Physics}}},
  author = {Rodenburg, J.M.},
  year = {2008},
  volume = {150},
  pages = {87--184},
  doi = {10.1016/S1076-5670(07)00003-1},
  abstract = {Ptychography is a nonholographic solution of the phase problem. It is a method for calculating the phase relationships among different parts of a scattered wave disturbance in a situation where only the magnitude (intensity or flux) of the wave can be physically measured. Its usefulness lies in its ability (like holography) to obtain images without the use of lenses, and hence to lead to resolution improvements and access to properties of the scattering medium that cannot be easily obtained from conventional imaging methods. The chapter discusses ptychography in the context of other phase-retrieval methods in both historical and conceptual terms. In an original and oblique approach to the phase problem, it was Hoppe who proposed the first version of the particular solution to the phase problem. The word ``ptychography'' was introduced to suggest a solution to the phase problem using the convolution theorem, or rather the ``folding'' of diffraction orders into one another via the convolution of the Fourier transform of a localized aperture or illumination function in the object plane. Apart from computers, the two most important experimental issues that affect ptychography, relate to the degree of coherence in the illuminating beam and the detector efficiency and dynamic range.},
  isbn = {978-0-12-374217-9}
}

@article{rodgerLiIonConducting1985,
  title = {Li+ Ion Conducting {$\gamma$} Solid Solutions in the Systems {{Li4XO4}}-{{Li3YO4}}: {{X}}={{Si}}, {{Ge}}, {{Ti}}; {{Y}}={{P}}, {{As}}, {{V}}; {{Li4XO4}}-{{LiZO2}}: {{Z}}={{Al}}, {{Ga}}, {{Cr}} and {{Li4GeO4}}-{{Li2CaGeO4}}},
  author = {Rodger, AR and Kuwano, J and West, AR},
  year = {1985},
  month = apr,
  volume = {15},
  pages = {185--198},
  issn = {01672738},
  abstract = {A wide variety of solid solutions with a structure related to that of {$\gamma$} Li3PO4 may be prepared. These include materials such as lisicon, Li2+2xZn1-xGeO4 and the title systems, many of which have not been studied previously. Conductivity data are presented for eight systems: Li4GeO4-Li3(P, As, V)O4; Li4TiO4-Li3(As, V)O4; Li4GeO4-Li(Ga, Al)O2; Li4GeO4-Li2CaGeO4 and the results compared with those reported in the literature for Li4SiO4-Li3(P, As, V)O4 systems and lisicon. dc polarisation measurements were made on four of the system and it was found that the electronic transference number is 10-4 or less. The materials with the highest conductivity were found in the systems, Li4 (Ge, Ti) O4-Li3 (As, V)O4 with {$\sigma$} \texttildelow{} (3 to 4) \texttimes{} 10-5 \$\O mega\$-1 cm-1 at room temperature. It is noted that the systems with the highest conductivity are generally those with the largest unit cell volume.},
  file = {/Users/shyue/Zotero/storage/JW69GWVJ/1985 - Rodger, Kuwano, West - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  number = {3}
}

@article{rodriguez-carvajalElectronicCrystallizationLithium1998,
  title = {Electronic {{Crystallization}} in a {{Lithium Battery Material}}: {{Columnar Ordering}} of {{Electrons}} and {{Holes}} in the {{Spinel LiMn2O4}}},
  author = {{Rodr{\'i}guez-Carvajal}, J. and Rousse, G. and Masquelier, C. and Hervieu, M.},
  year = {1998},
  month = nov,
  volume = {81},
  pages = {4660--4663},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.81.4660},
  journal = {Physical Review Letters},
  number = {21}
}

@article{rogerPatterningSodiumIons2007,
  title = {Patterning of Sodium Ions and the Control of Electrons in Sodium Cobaltate.},
  author = {Roger, M and Morris, D J P and a Tennant, D and Gutmann, M J and Goff, J P and Hoffmann, J-U and Feyerherm, R and Dudzik, E and Prabhakaran, D and Boothroyd, a T and Shannon, N and Lake, B and Deen, P P},
  year = {2007},
  month = feb,
  volume = {445},
  pages = {631--4},
  issn = {1476-4687},
  doi = {10.1038/nature05531},
  abstract = {Sodium cobaltate (Na(x)CoO2) has emerged as a material of exceptional scientific interest due to the potential for thermoelectric applications, and because the strong interplay between the magnetic and superconducting properties has led to close comparisons with the physics of the superconducting copper oxides. The density x of the sodium in the intercalation layers can be altered electrochemically, directly changing the number of conduction electrons on the triangular Co layers. Recent electron diffraction measurements reveal a kaleidoscope of Na+ ion patterns as a function of concentration. Here we use single-crystal neutron diffraction supported by numerical simulations to determine the long-range three-dimensional superstructures of these ions. We show that the sodium ordering and its associated distortion field are governed by pure electrostatics, and that the organizational principle is the stabilization of charge droplets that order long range at some simple fractional fillings. Our results provide a good starting point to understand the electronic properties in terms of a Hubbard hamiltonian that takes into account the electrostatic potential from the Na superstructures. The resulting depth of potential wells in the Co layer is greater than the single-particle hopping kinetic energy and as a consequence, holes preferentially occupy the lowest potential regions. Thus we conclude that the Na+ ion patterning has a decisive role in the transport and magnetic properties.},
  file = {/Users/shyue/Zotero/storage/M4YYTLGP/2007 - Roger et al. - Nature.pdf},
  journal = {Nature},
  number = {7128},
  pmid = {17287806}
}

@article{rogersElectrochemistryRoomTemperatureIonic2009,
  title = {Electrochemistry in {{Room}}-{{Temperature Ionic Liquids}}: {{Potential Windows}} at {{Mercury Electrodes}}},
  author = {Rogers, Emma I. and {\v S}ljuki{\'c}, Biljana and Hardacre, Christopher and Compton, Richard G.},
  year = {2009},
  month = jul,
  volume = {54},
  pages = {2049--2053},
  issn = {0021-9568},
  doi = {10.1021/je800898z},
  journal = {Journal of Chemical \& Engineering Data},
  number = {7}
}

@article{rohlfingElectronholeExcitationsSemiconductors1998,
  title = {Electron-Hole Excitations in Semiconductors and Insulators},
  author = {Rohlfing, Michael and Louie, Steven G.},
  year = {1998},
  volume = {81},
  pages = {2312--2315},
  issn = {10797114},
  doi = {10.1103/PhysRevLett.81.2312},
  abstract = {We present a new ab initio approach to calculate the interaction between electrons and holes in periodic crystals and to evaluate the resulting coupled electron-hole excitations. This involves a novel interpolation scheme in reciprocal space in solving the Bethe-Salpeter equation for the two-particle Green's function. We apply this approach to the calculation of the entire optical absorption spectrum, as well as of the energies and wave functions of bound exciton states in GaAs and LiF. Very good agreement with experiment is observed.},
  file = {/Users/shyue/Zotero/storage/FKM5LI85/1998 - Rohlfing, Louie - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {11},
  pmid = {75897300033}
}

@article{rondinelliStructurePropertiesFunctional2011,
  title = {Structure and {{Properties}} of {{Functional Oxide Thin Films}}: {{Insights From Electronic}}-{{Structure Calculations}}.},
  author = {Rondinelli, James M and a Spaldin, Nicola},
  year = {2011},
  month = jul,
  pages = {1--19},
  issn = {1521-4095},
  doi = {10.1002/adma.201101152},
  abstract = {The confluence of state-of-the-art electronic-structure computations and modern synthetic materials growth techniques is proving indispensable in the search for and discovery of new functionalities in oxide thin films and heterostructures. Here, we review the recent contributions of electronic-structure calculations to predicting, understanding, and discovering new materials physics in thin-film perovskite oxides. We show that such calculations can accurately predict both structure and properties in advance of film synthesis, thereby guiding the search for materials combinations with specific targeted functionalities. In addition, because they can isolate and decouple the effects of various parameters which unavoidably occur simultaneously in an experiment-such as epitaxial strain, interfacial chemistry and defect profiles-they are able to provide new fundamental knowledge about the underlying physics. We conclude by outlining the limitations of current computational techniques, as well as some important open questions that we hope will motivate further methodological developments in the field.},
  file = {/Users/shyue/Zotero/storage/H2N89HMZ/2011 - Rondinelli, Spaldin - Advanced materials.pdf},
  journal = {Advanced materials},
  pmid = {21748811}
}

@article{rongEfficientAlgorithmFinding2016,
  title = {An Efficient Algorithm for Finding the Minimum Energy Path for Cation Migration in Ionic Materials},
  author = {Rong, Ziqin and Kitchaev, Daniil and Canepa, Pieremanuele and Huang, Wenxuan and Ceder, Gerbrand},
  year = {2016},
  volume = {145},
  pages = {074112},
  issn = {0021-9606},
  doi = {10.1063/1.4960790},
  abstract = {The Nudged Elastic Band (NEB) is an established method for finding minimum-energy paths and energy barriers of ion migration in materials, but has been hampered in its general application by its significant computational expense when coupled with density functional theory (DFT) calculations. Typically, an NEB calculation is initialized from a linear interpolation of successive intermediate structures (also known as images) between known initial and final states. However, the linear interpolation introduces two problems: (1) slow convergence of the calculation, particularly in cases where the final path exhibits notable curvature; (2) divergence of the NEB calculations if any intermediate image comes too close to a non-diffusing species, causing instabilities in the ensuing calculation. In this work, we propose a new scheme to accelerate NEB calculations through an improved path initialization and associated energy estimation workflow. We demonstrate that for cation migration in an ionic framework, initializing the diffusion path as the minimum energy path through a static potential built upon the DFT charge density reproduces the true NEB path within a 0.2 \textbackslash AA deviation and yields up to a 25\% improvement in typical NEB runtimes. Furthermore, we find that the locally relaxed energy barrier derived from this initialization yields a good approximation of the NEB barrier, with errors within 20 meV of the true NEB value, while reducing computational expense by up to a factor of 5. Finally, and of critical importance for the automation of migration path calculations in high-throughput studies, we find that the new approach significantly enhances the stability of the calculation by avoiding unphysical image initialization. Our algorithm promises to enable efficient calculations of diffusion pathways, resolving a long-standing obstacle to the computational screening of intercalation compounds for Li-ion and multivalent batteries.},
  file = {/Users/shyue/Zotero/storage/RQQJ6XEP/2016 - Rong et al. - The Journal of Chemical Physics.pdf},
  journal = {The Journal of Chemical Physics},
  number = {7}
}

@article{rongMaterialsDesignRules2015,
  title = {Materials {{Design Rules}} for {{Multivalent Ion Mobility}} in {{Intercalation Structures}}},
  author = {Rong, Ziqin and Malik, Rahul and Canepa, Pieremanuele and Sai Gautam, Gopalakrishnan and Liu, Miao and Jain, Anubhav and Persson, Kristin and Ceder, Gerbrand},
  year = {2015},
  month = aug,
  pages = {150818125548000},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b02342},
  file = {/Users/shyue/Zotero/storage/JS7U93T9/2015 - Rong et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{rootsaertInteractionFormicAcid1960,
  title = {Interaction of {{Formic Acid Vapour}} with {{Tungsten}}},
  author = {Rootsaert, W. J. M. and Sachtler, W. M. H.},
  year = {1960},
  month = oct,
  volume = {26},
  pages = {16--26},
  issn = {0942-9352},
  doi = {10.1524/zpch.1960.26.1_2.016},
  journal = {Zeitschrift f\"ur Physikalische Chemie},
  keywords = {Argon,Argon: chemistry,Formic Acids,Formic Acids: chemistry,Molecular Conformation,Molecular Dynamics Simulation,Nitrogen,Nitrogen: chemistry,Quantum Theory,Stereoisomerism},
  number = {1\_2},
  pmid = {20831238}
}

@article{ropoAssessingPerdewBurkeErnzerhofExchangecorrelation2008,
  title = {Assessing the {{Perdew}}-{{Burke}}-{{Ernzerhof}} Exchange-Correlation Density Functional Revised for Metallic Bulk and Surface Systems},
  author = {Ropo, M. and Kokko, K. and Vitos, L.},
  year = {2008},
  volume = {77},
  issn = {10980121},
  doi = {10.1103/PhysRevB.77.195445},
  abstract = {We test the accuracy of the revised Perdew-Burke-Ernzerhof exchange-correlation density functional (PBEsol) for metallic bulk and surface systems. It is shown that, on average, PBEsol yields equilibrium volumes and bulk moduli in close agreement with the former generalized gradient approximation (PBE) and two gradient level functionals derived from model system approach (LAG and AM05). On the other hand, for close-packed metal surfaces, PBEsol has the same performance as AM05, giving significantly larger surface energies than PBE and LAG.},
  file = {/Users/shyue/Zotero/storage/AGAPY4YJ/2008 - Ropo, Kokko, Vitos - Physical Review B - Condensed Matter and Materials Physics.pdf},
  journal = {Physical Review B - Condensed Matter and Materials Physics}
}

@article{rosenbrockDiscoveringBuildingBlocks2017,
  title = {Discovering the Building Blocks of Atomic Systems Using Machine Learning: Application to Grain Boundaries},
  author = {Rosenbrock, Conrad W and Homer, Eric R and Cs{\'a}nyi, G{\'a}bor and Hart, Gus L W},
  year = {2017},
  month = dec,
  volume = {3},
  pages = {29},
  issn = {2057-3960},
  doi = {10.1038/s41524-017-0027-x},
  abstract = {Machine learning has proven to be a valuable tool to approximate functions in high-dimensional spaces. Unfortunately, analysis of these models to extract the relevant physics is never as easy as applying machine learning to a large data set in the first place. Here we present a description of atomic systems that generates machine learning representations with a direct path to physical interpretation. As an example, we demonstrate its usefulness as a universal descriptor of grain boundary systems. Grain boundaries in crystalline materials are a quintessential example of a complex, high-dimensional system with broad impact on many physical properties including strength, ductility, corrosion resistance, crack resistance, and conductivity. In addition to modeling such properties, the method also provides insight into the physical " building blocks " that influence them. This opens the way to discover the underlying physics behind behaviors by understanding which building blocks map to particular properties. Once the structures are understood, they can then be optimized for desirable behaviors.},
  file = {/Users/shyue/Zotero/storage/2PV3IV3F/2017 - Rosenbrock et al. - npj Computational Materials.pdf;/Users/shyue/Zotero/storage/A23J6L6C/Rosenbrock et al. - 2017 - Discovering the building blocks of atomic systems .pdf;/Users/shyue/Zotero/storage/CUBAHRBG/s41524-017-0027-x.html},
  journal = {npj Computational Materials},
  number = {1}
}

@article{roseRCSBProteinData2011,
  title = {The {{RCSB Protein Data Bank}}: Redesigned Web Site and Web Services.},
  author = {Rose, Peter W and Beran, Bojan and Bi, Chunxiao and Bluhm, Wolfgang F and Dimitropoulos, Dimitris and Goodsell, David S and Prlic, Andreas and Quesada, Martha and Quinn, Gregory B and Westbrook, John D and Young, Jasmine and Yukich, Benjamin and Zardecki, Christine and Berman, Helen M and Bourne, Philip E},
  year = {2011},
  month = jan,
  volume = {39},
  pages = {D392--401},
  issn = {1362-4962},
  doi = {10.1093/nar/gkq1021},
  abstract = {The RCSB Protein Data Bank (RCSB PDB) web site (http://www.pdb.org) has been redesigned to increase usability and to cater to a larger and more diverse user base. This article describes key enhancements and new features that fall into the following categories: (i) query and analysis tools for chemical structure searching, query refinement, tabulation and export of query results; (ii) web site customization and new structure alerts; (iii) pair-wise and representative protein structure alignments; (iv) visualization of large assemblies; (v) integration of structural data with the open access literature and binding affinity data; and (vi) web services and web widgets to facilitate integration of PDB data and tools with other resources. These improvements enable a range of new possibilities to analyze and understand structure data. The next generation of the RCSB PDB web site, as described here, provides a rich resource for research and education.},
  file = {/Users/shyue/Zotero/storage/53J6BZI7/2011 - Rose et al. - Nucleic acids research.pdf},
  journal = {Nucleic acids research},
  keywords = {Animals,Computer Graphics,Databases,Humans,Internet,Ligands,Mice,Protein,Protein Conformation,Proteins,Proteins: chemistry,Systems Integration,User-Computer Interface},
  number = {Database issue},
  pmid = {21036868}
}

@article{rousseMagneticStructuresTriphylite2003,
  title = {Magnetic {{Structures}} of the {{Triphylite LiFePO}} 4 and of {{Its Delithiated Form FePO}} 4},
  author = {Rousse, G. and {Rodriguez-Carvajal}, J. and Patoux, S. and Masquelier, C.},
  year = {2003},
  month = oct,
  volume = {15},
  pages = {4082--4090},
  issn = {0897-4756},
  doi = {10.1021/cm0300462},
  abstract = {The magnetic structures of LiFePO4 and of its delithiated form FePO4 (triphylite, olivine group, space group Pnma) have been solved using neutron diffraction on polycrystalline samples. Both compounds show antiferromagnetic behavior below 52 K for LiFePO4 (Fe2+) and below 125 K for FePO4 (Fe3+), characterized by the appearance of extra peaks in the neutron diffraction patterns below the N\'eel temperature. These magnetic reflections are indexed with a propagation vector k = (0,0,0). The magnetic moments of the four iron atoms present in the unit cell are oriented along [010] for LiFePO4 and mostly along [100] (with a small component along [010]) for FePO4. The magnetic structures and the differences in the N\'eel temperatures are discussed in terms of super and super-super exchange intractions and of anisotropy of Fe2+. A comparison is made with other olivine compounds with similar cation distribution.},
  file = {/Users/shyue/Zotero/storage/69NNV3N5/2003 - Rousse et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {21}
}

@article{rozierCationDisorderedLiTextlesssub2018,
  title = {Cation-{{Disordered Li}} \textbackslash textlesssub\textbackslash textgreater3\textbackslash textless/Sub\textbackslash textgreater {{VO}} \textbackslash textlesssub\textbackslash textgreater4\textbackslash textless/Sub\textbackslash textgreater : {{Reversible Li Insertion}}/{{Deinsertion Mechanism}} for {{Quasi Li}}-{{Rich Layered Li}} \textbackslash textlesssub\textbackslash textgreater 1+ \textbackslash textlessi\textbackslash textgreaterx\textbackslash textless/I\textbackslash textgreater \textbackslash textless/Sub\textbackslash textgreater [{{V}} \textbackslash textlesssub\textbackslash textgreater1/2\textbackslash textless/Sub\textbackslash textgreater {{Li}} \textbackslash textlesssub\textbackslash textgreater1/2\textbackslash textless/Sub\textbackslash textgreater ]{{O}} \textbackslash textlesssub\textbackslash textgreater2\textbackslash textless/Sub\textbackslash textgreater ( \textbackslash textlessi\textbackslash textgreaterx\textbackslash textless/I\textbackslash textgreater = 0\textendash 1)},
  author = {Rozier, Patrick and Iwama, Etsuro and Nishio, Nagare and Baba, Kazuhisa and Matsumura, Keisuke and Kisu, Kazuaki and Miyamoto, Junichi and Naoi, Wako and Orikasa, Yuki and Simon, Patrice and Naoi, Katsuhiko},
  year = {2018},
  volume = {2},
  pages = {acs.chemmater.8b00721},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.8b00721},
  file = {/Users/shyue/Zotero/storage/NZB2TJ7X/2018 - Rozier et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{ruanPreparationCharacteristicsEu2017,
  title = {Preparation and Characteristics of {{Eu}}({{DBM}}) 3 Phen: {{Synthesis}}, Single-Crystal Structure and Spectroscopic Analysis},
  author = {Ruan, Limin and Gao, Xianghua and Zhao, Jinling and Xu, Chao and Liang, Dong},
  year = {2017},
  month = dec,
  volume = {1149},
  pages = {265--272},
  issn = {00222860},
  doi = {10.1016/j.molstruc.2017.08.003},
  abstract = {a b s t r a c t Spectroscopic properties and single-crystal structures of Eu(DBM) 3 phen (DBM: dibenzoylmethide; phen: 1,10-phenanthroline) have been analysed. Through analysing the excitation and emission spectra, it has been found that the luminescence properties (excitation and emission) are not changed under the action of a crystalline field. Furthermore, investigating the single-crystal structures, the DBM participated in the complex as the enolic tautomer. The values of the lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) energy levels have been obtained from the cyclic voltam-metry (CV) curves and differential cyclic voltammetry (DCV). Meanwhile, the energy transfer model has been built based on the above studies. The results show that the concentration quenching effect can be weakened by adding Na \th{} ions. The LUMO energy levels are \`A2.93 and \`A3.19 eV and the HOMO energy levels are \`A5.22 and \`A5.29 eV, according to the CV and DCV curves, respectively. The ion potentials (Ip) are \`A5.22 and \`A5.29 eV. The optical gap of Eu(DBM) 3 phen in the ethanol solvent is 3.15 eV, which be-longs to the ligand, according to the UVeVis spectral analysis.},
  file = {/Users/shyue/Zotero/storage/GDUIKIXG/2017 - Ruan et al. - Journal of Molecular Structure.pdf},
  journal = {Journal of Molecular Structure},
  keywords = {Energy bands,Energy transfer model,Eu(DBM)3phen,Single crystal}
}

@article{rudolaMonoclinicSodiumIron2017,
  title = {Monoclinic {{Sodium Iron Hexacyanoferrate Cathode}} and {{Non}}-{{Flammable Glyme}}-{{Based Electrolyte}} for {{Inexpensive Sodium}}-{{Ion Batteries}}},
  author = {Rudola, Ashish and Du, Kang and Balaya, Palani},
  year = {2017},
  volume = {164},
  pages = {A1098--A1109},
  issn = {0013-4651},
  doi = {10.1149/2.0701706jes},
  abstract = {One of the key requirements of large-scale grid-storage systems is development of inexpensive and safe batteries. Sodium-ion batteries using earth-abundant Fe or Ti based cathodes and anodes would be ideal candidates for such storage systems. Herein, a new phase of Na-rich and all Fe Prussian Blue Analogue, monoclinic Na2Fe2(CN)6.2H2O, is reported as a potential cathode for such grid-storage sodium-ion batteries. This water-insoluble and air-stable cathode can deliver 85 mAh g-1 at an average discharge voltage of 3 V vs Na/Na+ with excellent cycle life (3,000 cycles). Many facets about its sodium storage characteristics are discussed with particular emphasis on the role of interstitial water on the sodium storage performance and its conversion to the dehydrated rhombohedral phase. Its compatibility with a newly developed non-flammable glyme-based liquid electrolyte, 1M NaBF4 in tetraglyme, is also disclosed along with general electrochemical and thermal characterization of this electrolyte for sodium-ion battery application. Finally, three different types of full cells are revealed with either monoclinic or rhombohedral phase as cathode and graphite or the recently reported Na2Ti3O7 {$\leftrightharpoons$} Na3-xTi3O7 pathway of Na2Ti3O7 as anode. Full cell energy densities of 70\textendash 90 Wh kg-1 (using cumulative cathode and anode weights) could be obtained without any pre-cycling steps. This new cathode and safe electrolyte may hold great promise toward development of inexpensive, non-flammable and highly stable grid-storage sodium-ion batteries.},
  file = {/Users/shyue/Zotero/storage/CHF5ZXUF/2017 - Rudola, Du, Balaya - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {6}
}

@article{rudolaNa2Ti3O7IntercalationBased2013,
  title = {{{Na2Ti3O7}}: An Intercalation Based Anode for Sodium-Ion Battery Applications},
  author = {Rudola, Ashish and Saravanan, Kuppan and Mason, Chad W. and Balaya, Palani},
  year = {2013},
  volume = {1},
  pages = {2653},
  issn = {2050-7488},
  doi = {10.1039/c2ta01057g},
  abstract = {We report here the electrochemical properties of Na2Ti3O7, a potential non-carbon based, low-voltage anode material for room temperature sodium ion battery applications. A solid-state route was used to prepare Na2Ti3O7. Further, XRD, SEM, TEM, HRTEM, SAED, XPS and EDX techniques were used to characterize the material. The Na/Na2Ti3O7 cell displayed a charge capacity of 177 mA h g1 at 0.1 C rate. High rate and long term cyclic performance at different rates showed relatively stable storage capacities. Surprisingly, if the lower cut-off voltage is altered, the appearance of a new charge plateau is seen, with no apparent change in the discharge behaviour. The kinetics of sodium insertion and extraction are discussed utilizing CV and EIS techniques. We also report the sodium chemical diffusion coefficient of the Na2Ti3O7/CB electrode estimated using GITT.},
  file = {/Users/shyue/Zotero/storage/JUW4ZL97/2013 - Rudola et al. - Journal of Materials Chemistry A.pdf},
  journal = {Journal of Materials Chemistry A},
  number = {7}
}

@article{ruggenthalerQuantumelectrodynamicalDensityfunctionalTheory2014,
  title = {Quantum-Electrodynamical Density-Functional Theory: {{Bridging}} Quantum Optics and Electronic-Structure Theory},
  shorttitle = {Quantum-Electrodynamical Density-Functional Theory},
  author = {Ruggenthaler, Michael and Flick, Johannes and Pellegrini, Camilla and Appel, Heiko and Tokatly, Ilya V. and Rubio, Angel},
  year = {2014},
  month = jul,
  volume = {90},
  pages = {012508},
  doi = {10.1103/PhysRevA.90.012508},
  abstract = {In this work, we give a comprehensive derivation of an exact and numerically feasible method to perform ab initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierarchy of density-functional-type theories that describe the interaction of charged particles with photons and introduce the appropriate Kohn-Sham schemes. We show how the evolution of a system described by quantum electrodynamics in Coulomb gauge is uniquely determined by its initial state and two reduced quantities. These two fundamental observables, the polarization of the Dirac field and the vector potential of the photon field, can be calculated by solving two coupled, nonlinear evolution equations without the need to explicitly determine the (numerically infeasible) many-body wave function of the coupled quantum system. To find reliable approximations to the implicit functionals, we present the appropriate Kohn-Sham construction. In the nonrelativistic limit, this density-functional-type theory of quantum electrodynamics reduces to the density-functional reformulation of the Pauli-Fierz Hamiltonian, which is based on the current density of the electrons and the vector potential of the photon field. By making further approximations, e.g., restricting the allowed modes of the photon field, we derive further density-functional-type theories of coupled matter-photon systems for the corresponding approximate Hamiltonians. In the limit of only two sites and one mode we deduce the appropriate effective theory for the two-site Hubbard model coupled to one photonic mode. This model system is used to illustrate the basic ideas of a density-functional reformulation in great detail and we present the exact Kohn-Sham potentials for our coupled matter-photon model system.},
  file = {/Users/shyue/Zotero/storage/BMNWJ9AB/Ruggenthaler et al. - 2014 - Quantum-electrodynamical density-functional theory.pdf;/Users/shyue/Zotero/storage/VA933NMC/PhysRevA.90.html},
  journal = {Physical Review A},
  number = {1}
}

@article{rungeDensityFunctionalTheoryTimeDependent1984,
  title = {Density-{{Functional Theory}} for {{Time}}-{{Dependent Systems}}},
  author = {Runge, Erich and Gross, E. K. U.},
  year = {1984},
  month = mar,
  volume = {52},
  pages = {997--1000},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.52.997},
  abstract = {A density-functional formalism comparable to the Hohenberg-Kohn-Sham theory of the ground state is developed for arbitrary time-dependent systems. It is proven that the singleparticle potential v( r t) leading to a given v-representabie density n ( r t) is uniquely determined so that the corresponding map v n is invertible. On the basis of this theorem, three schemes are derived to calculate the density: a set of hydrodynamical equations, a stationary action principle, and an effective single-particle Schrodinger equation.},
  file = {/Users/shyue/Zotero/storage/HVLE3XKA/1984 - Runge, Gross - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {12}
}

@article{ruppFastAccurateModeling2012,
  title = {Fast and {{Accurate Modeling}} of {{Molecular Atomization Energies}} with {{Machine Learning}}},
  author = {Rupp, Matthias and Tkatchenko, Alexandre and M{\"u}ller, Klaus-Robert and {von Lilienfeld}, O. Anatole},
  year = {2012},
  volume = {108},
  pages = {058301},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.108.058301},
  abstract = {We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schr\"odinger equation is mapped onto a nonlinear statistical regression problem of reduced complexity. Regression models are trained on and compared to atomization energies computed with hybrid density-functional theory. Cross validation over more than seven thousand organic molecules yields a mean absolute error of {$\sim$}10 kcal/mol. Applicability is demonstrated for the prediction of molecular atomization potential energy curves.},
  journal = {Physical Review Letters},
  number = {5},
  pmid = {22400967}
}

@article{rustomjiLiquefiedGasElectrolytes2017,
  title = {Liquefied Gas Electrolytes for Electrochemical Energy Storage Devices},
  author = {Rustomji, Cyrus S and Yang, Yangyuchen and Kim, Tae Kyoung and Mac, Jimmy and Kim, Young Jin and Caldwell, Elizabeth and Chung, Hyeseung and Meng, Y Shirley},
  year = {2017},
  volume = {4263},
  pages = {1--18},
  issn = {10959203},
  doi = {10.1126/science.aal4263},
  abstract = {Electrochemical capacitors and Li-ion batteries have seen little change in their electrolyte chemistry since their commercialization which has limited improvements in device performance. Combining superior physical and chemical properties and a high dielectric-fluidity factor, the use of electrolytes based on solvent systems which exclusively use components which are typically gaseous under standard conditions show a wide potential window of stability and excellent performance over an extended temperature range. Electrochemical capacitors using difluoromethane show outstanding performance from -78 to +65\textdegree C with an increased operation voltage. The use of fluoromethane shows a high coulombic efficiency of ca. 97\% for cycling lithium metal anodes, together with good cyclability of a 4 V lithium cobalt oxide cathode and operation as low as -60\textdegree C with excellent capacity retention.},
  file = {/Users/shyue/Zotero/storage/8CN99N5H/2017 - Rustomji et al. - Science(2).pdf},
  journal = {Science},
  number = {June}
}

@article{rutherNewFamilyIonic2007,
  title = {A New Family of Ionic Liquids Based on {{N}},{{N}}-Dialkyl-3-Azabicyclo[3.2.2]Nonanium Cations: Organic Plastic Crystal Behaviour and Highly Reversible Lithium Metal Electrodeposition},
  author = {Ruther, T and Huang, J and Hollenkamp, A F},
  year = {2007},
  pages = {5226--5228},
  file = {/Users/shyue/Zotero/storage/HTSQFJGC/2007 - Ruther, Huang, Hollenkamp - Chemical Communications.pdf},
  journal = {Chemical Communications}
}

@article{rutherStableCyclingLithium2010,
  title = {Stable {{Cycling}} of {{Lithium Batteries Using Novel Boronium}}-{{Cation}}-{{Based Ionic Liquid Electrolytes}}},
  author = {R{\"u}ther, Thomas and Huynh, Thuy D. and Huang, Junhua and Hollenkamp, Anthony F. and Salter, E. Alan and Wierzbicki, Andrzej and Mattson, Kayla and Lewis, Adam and Davis, James H.},
  year = {2010},
  volume = {22},
  pages = {1038--1045},
  issn = {0897-4756},
  doi = {10.1021/cm9019815},
  file = {/Users/shyue/Zotero/storage/MSL5M2C6/2010 - Rüther et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {3}
}

@article{rutherSynthesisStructureElectrochemical2015,
  title = {Synthesis, {{Structure}}, and {{Electrochemical Performance}} of {{High Capacity Li}} 2 {{Cu}} 0.5 {{Ni}} 0.5 {{O}} 2 {{Cathodes}}},
  author = {Ruther, Rose E. and Zhou, Hui and Dhital, Chetan and Saravanan, Kuppan and Kercher, Andrew K. and Chen, Guoying and Huq, Ashfia and Delnick, Frank M. and Nanda, Jagjit},
  year = {2015},
  month = oct,
  volume = {27},
  pages = {6746--6754},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b02843},
  file = {/Users/shyue/Zotero/storage/AXVMM2T7/2015 - Ruther et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {19}
}

@article{ruzsinszkyTwelveOutstandingProblems2011,
  title = {Twelve Outstanding Problems in Ground-State Density Functional Theory: {{A}} Bouquet of Puzzles},
  author = {Ruzsinszky, Adrienn and Perdew, John P.},
  year = {2011},
  month = jan,
  volume = {963},
  pages = {2--6},
  issn = {2210271X},
  doi = {10.1016/j.comptc.2010.09.002},
  abstract = {Kohn\textendash Sham density functional theory and its many applications constitute perhaps the most populated area of both physics and chemistry. The theory permits calculation of the ground-state density and energy of a many-electron system (e.g., an atom, molecule, or solid) by the selfconsistent solution of a one-electron Schroedinger equation. The theory is exact in principle for these quantities, and in practice the required approximations can be usefully accurate. Here, with few equations and without any claim of optimal selection, we present 12 problems in density functional theory that remain to be solved, with an emphasis on formal problems and on the construction of approximate density functionals. The solutions to some of these problems could go a long way toward deepening understanding of the exact theory and toward improving the accuracy of electronic structure calculations.},
  file = {/Users/shyue/Zotero/storage/P4WFXNKZ/2011 - Ruzsinszky, Perdew - Computational and Theoretical Chemistry.pdf},
  journal = {Computational and Theoretical Chemistry},
  keywords = {density functional theory,electronic structure theory,exchange and correlation energy},
  number = {1}
}

@article{ryanCrystalStructurePrediction2018,
  title = {Crystal {{Structure Prediction}} via {{Deep Learning Crystal Structure Prediction}} via {{Deep Learning}}},
  author = {Ryan, Kevin and Lengyel, Jeff and Shatruk, Michael},
  year = {2018},
  issn = {0002-7863},
  doi = {10.1021/jacs.8b03913},
  file = {/Users/shyue/Zotero/storage/Q68EFHLI/2018 - Ryan, Lengyel, Shatruk - Unknown.pdf}
}

@article{saadouneNaNiCo1996,
  title = {On the {{Na}} x {{Ni}} 0 . 6 {{Co}} 0 . 4 {{O}} 2 {{System}} : {{Physical}} And},
  author = {Saadoune, I and Maazaz, A and Me, M},
  year = {1996},
  volume = {117},
  pages = {111--117},
  file = {/Users/shyue/Zotero/storage/YC4ZXXRN/1996 - Saadoune, Maazaz, Me - Unknown.pdf},
  number = {122}
}

@article{saadouneNaxNi06Co04O21996,
  title = {On the {{NaxNi0}}.{{6Co0}}.{{4O2}} System: Physical and Electrochemical Studies.},
  author = {Saadoune, I and Maazaz, A and Menetrier, M and Delmas, C},
  year = {1996},
  volume = {122},
  pages = {111--117},
  issn = {0022-4596},
  doi = {10.1006/jssc.1996.0090},
  abstract = {Sodium chem. deintercalation from the NaNi0.6Co0.4O2 phase was realized by using iodine as oxidizing agent. Electrochem. deintercalation of NaNi0.6Co0.4O2 was also studied. The Na0.58Ni0.6Co0.4O2 phase obtained was used as the pos. electrode in sodium batteries. Several structural transformations were obsd. during discharge (intercalation reaction). The magnetic and elec. study of the NaxNi0.6Co0.4O2 (x = 1, 0.80, 0.58) phases shows clearly that NiIII (t26e1 in LS configuration) is preferentially oxidized to the tetravalent state compared to CoIII (t26e0 in LS configuration). The sodium diffusion coeff. was also calcd. in the solid soln. domains. The diffusion kinetics is faster when sodium ions are situated in a prismatic environment. [on SciFinder(R)]},
  journal = {Journal of Solid State Chemistry},
  keywords = {battery electrode cobalt nickel sodium oxide,crystal structure cobalt nickel sodium oxide,deintercalation chem electrochem sodium nickel cob,elec cond cobalt nickel sodium oxide,magnetic susceptibility cobalt nickel sodium oxide},
  number = {1}
}

@article{saalMaterialsDesignDiscovery2013,
  title = {Materials {{Design}} and {{Discovery}} with {{High}}-{{Throughput Density Functional Theory}}: {{The Open Quantum Materials Database}} ({{OQMD}})},
  author = {Saal, James E. and Kirklin, Scott and Aykol, Muratahan and Meredig, Bryce and Wolverton, C.},
  year = {2013},
  month = sep,
  volume = {65},
  pages = {1501--1509},
  issn = {1047-4838},
  doi = {10.1007/s11837-013-0755-4},
  file = {/Users/shyue/Zotero/storage/VNGM6RIL/2013 - Saal et al. - Jom.pdf},
  journal = {Jom},
  number = {11}
}

@article{saavedraCriticalRoleWater2014,
  title = {The Critical Role of Water at the Gold-Titania Interface in Catalytic {{CO}} Oxidation},
  author = {Saavedra, J. and a. Doan, H. and Pursell, C. J. and Grabow, L. C. and Chandler, B. D.},
  year = {2014},
  month = sep,
  volume = {1599},
  issn = {0036-8075},
  doi = {10.1126/science.1256018},
  file = {/Users/shyue/Zotero/storage/N5AHUX3M/2014 - Saavedra et al. - Science.pdf},
  journal = {Science}
}

@article{sadikinSuperionicConductionSodium2015,
  title = {Superionic {{Conduction}} of {{Sodium}} and {{Lithium}} in {{Anion}}-{{Mixed Hydroborates Na}} \textbackslash textlesssub\textbackslash textgreater3\textbackslash textless/Sub\textbackslash textgreater {{BH}} \textbackslash textlesssub\textbackslash textgreater4\textbackslash textless/Sub\textbackslash textgreater {{B}} \textbackslash textlesssub\textbackslash textgreater12\textbackslash textless/Sub\textbackslash textgreater {{H}} \textbackslash textlesssub\textbackslash textgreater12\textbackslash textless/Sub\textbackslash textgreater and ({{Li}} \textbackslash textlesssub\textbackslash textgreater0.7\textbackslash textless/Sub\textbackslash textgreater {{Na}} \textbackslash textlesssub\textbackslash textgreater0.3\textbackslash textless/Sub\textbackslash textgreater ) \textbackslash textlesssub\textbackslash textgreater3\textbackslash textless/Sub\textbackslash textgreater {{BH}} \textbackslash textlesssub\textbackslash textgreater4\textbackslash textless/Sub\textbackslash textgreater {{B}} \textbackslash textlesssub\textbackslash textgreater12\textbackslash textless/Sub\textbackslash textgreater {{H}} \textbackslash textlesssub\textbackslash textgreater12\textbackslash textless/Sub\textbackslash textgreater},
  author = {Sadikin, Yolanda and Brighi, Matteo and Schouwink, Pascal and {\v C}ern{\'y}, Radovan},
  year = {2015},
  pages = {n/a--n/a},
  issn = {16146832},
  doi = {10.1002/aenm.201501016},
  file = {/Users/shyue/Zotero/storage/G8T4R8HM/2015 - Sadikin et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@article{safariLifePredictionMethods2010,
  title = {Life {{Prediction Methods}} for {{Lithium}}-{{Ion Batteries Derived}} from a {{Fatigue Approach II}} . {{Capacity}}-{{Loss Prediction}} of {{Batteries Subjected}} to {{Complex Current}}},
  author = {Safari, M and Morcrette, M and Teyssot, A and Delacourt, C},
  year = {2010},
  pages = {892--898},
  doi = {10.1149/1.3432560},
  file = {/Users/shyue/Zotero/storage/IN3TC5UD/2010 - Safari et al. - Current.pdf},
  journal = {Current},
  number = {May}
}

@article{sagotraMechanocaloricEffectsSuperionic2017,
  title = {Mechanocaloric Effects in Superionic Thin Films from Atomistic Simulations},
  author = {Sagotra, Arun K. and Errandonea, Daniel and Cazorla, Claudio},
  year = {2017},
  month = dec,
  volume = {8},
  pages = {963},
  issn = {2041-1723},
  doi = {10.1038/s41467-017-01081-7},
  abstract = {Machine learning has proven to be a powerful technique during the past decades. Artificial neural network (ANN), as one of the most popular machine learning algorithms, has been widely applied to various areas. However, their applications for catalysis were not well-studied until recent decades. In this review, we aim to summarize the applications of ANNs for catalysis research reported in the literature. We show how this powerful technique helps people address the highly complicated problems and accelerate the progress of the catalysis community. From the perspectives of both experiment and theory, this review shows how ANNs can be effectively applied for catalysis prediction, the design of new catalysts, and the understanding of catalytic structures.},
  file = {/Users/shyue/Zotero/storage/SHH9AVJ2/2017 - Sagotra, Errandonea, Cazorla - Nature Communications.pdf},
  journal = {Nature Communications},
  number = {1}
}

@article{sahuPredictingEfficiencyOrganic2018,
  title = {Toward {{Predicting Efficiency}} of {{Organic Solar Cells}} via {{Machine Learning}} and {{Improved Descriptors}}},
  author = {Sahu, Harikrishna and Rao, Weining and Troisi, Alessandro and Ma, Haibo},
  year = {2018},
  month = jul,
  volume = {1801032},
  pages = {1801032},
  issn = {16146832},
  doi = {10.1002/aenm.201801032},
  abstract = {Abstract To design efficient materials for organic photovoltaics (OPVs), it is essential to identify the largest number of parameters that control their properties and build a model using these parameters (known as descriptors) for the prediction of the power conversion efficiency (PCE). By constructing a dataset for 280 small molecule OPV systems, it is found that for all high-performing devices, frontier molecular orbitals of donor molecules are nearly degenerated and in such cases, orbitals other than just highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) are involved in exciton formation, exciton dissociation, and hole transport processes influencing the macroscopic properties of OPVs. Machine learning approaches, including random forest, gradient boosting, deep neural network are used to build models for the prediction of PCE using 13 important microscopic properties of organic materials as descriptors. Quite impressive performance of the gradient boosting model (Pearson's coefficient = 0.79) indicates that it can certainly be applied to high-throughput virtual screening of promising new donor molecules for high-efficiency OPVs.},
  file = {/Users/shyue/Zotero/storage/UG3FBMQK/2018 - Sahu et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials},
  keywords = {DFT calculations,Machine learning,Organic electronics,Photovoltaic devices,Solar cells}
}

@article{saidaminovHighqualityBulkHybrid2015,
  title = {High-Quality Bulk Hybrid Perovskite Single Crystals within Minutes by Inverse Temperature Crystallization},
  author = {Saidaminov, Makhsud I. and Abdelhady, Ahmed L. and Murali, Banavoth and Alarousu, Erkki and Burlakov, Victor M. and Peng, Wei and Dursun, Ibrahim and Wang, Lingfei and He, Yao and Maculan, Giacomo and Goriely, Alain and Wu, Tom and Mohammed, Omar F. and Bakr, Osman M.},
  year = {2015},
  volume = {6},
  pages = {7586},
  issn = {2041-1723},
  doi = {10.1038/ncomms8586},
  abstract = {Single crystals of methylammonium lead trihalide perovskites (MAPbX3;MA{$\frac{1}{4}$}CH3NH3 \th, X{$\frac{1}{4}$}Br? or I?) have shown remarkably low trap density and charge transport properties; however, growth of such high-quality semiconductors is a time-consuming process. Here we present a rapid crystal growth process to obtain MAPbX3 single crystals, an order of magnitude faster than previous reports. The process is based on our observation of the substantial decrease of MAPbX3 solubility, in certain solvents, at elevated temperatures. The crystals can be both size- and shape-controlled by manipulating the different crystallization parameters. Despite the rapidity of the method, the grown crystals exhibit transport properties and trap densities comparable to the highest quality MAPbX3 reported to date. The phenomenon of inverse or retrograde solubility and its correlated inverse temperature crystallization strategy present a major step forward for advancing the field on perovskite crystallization.},
  journal = {Nature Communications},
  number = {May}
}

@article{saidiElectrochemicalPropertiesLithium2002,
  title = {Electrochemical {{Properties}} of {{Lithium Vanadium Phosphate}} as a {{Cathode Material}} for {{Lithium}}-{{Ion Batteries}}},
  author = {Sa{\"{\i}}di, M. Y. and Barker, J. and Huang, H. and Swoyer, J. L. and Adamson, G.},
  year = {2002},
  volume = {5},
  pages = {A149},
  issn = {10990062},
  doi = {10.1149/1.1479295},
  abstract = {The properties of the monoclinic lithium vanadium phosphate Li3V2(PO4)3 are investigated using X-ray diffraction XRD and electrochemical methods. Electrochemical measurements conducted in half-cells with Li3V2(PO4)3 as the cathode material and lithium metal as the anode have shown that this material exhibits an excellent reversibility when the charge extracted is confined to that equivalent to two lithiums per formula unit. The extraction of the last lithium is observed at a potential greater than 4.6 V vs. Li/Li and involves a significant overvoltage. Upon discharge, however, XRD has shown that the original structure is recovered.},
  file = {/Users/shyue/Zotero/storage/SQ8AAGMK/2002 - Saı̈di et al. - Electrochemical and Solid-State Letters(2).pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {7}
}

@article{saitoExistingConditionMigration2007,
  title = {Existing {{Condition}} and {{Migration Property}} of {{Ions}} in {{Lithium Electrolytes}} with {{Ionic Liquid Solvent}}},
  author = {Saito, Y and Umecky, T and Niwa, J and Sakai, T and Maeda, S},
  year = {2007},
  volume = {111},
  pages = {11794--11802},
  file = {/Users/shyue/Zotero/storage/DUEH99UC/2007 - Saito et al. - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B}
}

@article{sakaebeApplicationRoomTemperature2007,
  title = {Application of Room Temperature Ionic Liquids to {{Li}} Batteries},
  author = {Sakaebe, Hikari and Matsumoto, Hajime and Tatsumi, Kuniaki},
  year = {2007},
  volume = {53},
  pages = {1048--1054},
  doi = {10.1016/j.electacta.2007.02.054},
  file = {/Users/shyue/Zotero/storage/B7U4BHHN/2007 - Sakaebe, Matsumoto, Tatsumi - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta},
  keywords = {li cycling ef ciency,li-ion battery,li-metal battery,room temperature ionic liquid,safety}
}

@article{sakaebeNMethylNpropylpiperidiniumBisTri2003,
  title = {N-{{Methyl}}-{{N}}-Propylpiperidinium Bis(Tri Uoromethanesulfonyl)Imide ({{PP13}}\textendash{{TFSI}}) \textendash{} Novel Electrolyte Base for {{Li}} Battery},
  author = {Sakaebe, Hikari and Matsumoto, Hajime},
  year = {2003},
  volume = {5},
  pages = {594--598},
  doi = {10.1016/S1388-2481(03)00137-1},
  file = {/Users/shyue/Zotero/storage/7P96AXNG/2003 - Sakaebe, Matsumoto - Electrochemistry Communications.pdf},
  journal = {Electrochemistry Communications},
  keywords = {asymmetric quaternary ammonium imide,electrolyte,lithium battery,room temperature ionic liquid,safety}
}

@article{sakongDensityFunctionalTheory2005,
  title = {Density Functional Theory Study of the Partial Oxidation of Methanol on Copper Surfaces},
  author = {Sakong, Sung and {Gro{\textbackslash}s s}, Axel},
  year = {2005},
  volume = {231},
  pages = {420--429},
  issn = {00219517},
  doi = {10.1016/j.jcat.2005.02.009},
  abstract = {The partial oxidation of methanol to formaldehyde on clean and oxygen-precovered Cu(100) and Cu(110) has been studied by density functional theory calculations within the generalized gradient approximation. We have determined the geometric and electronic structure of the reaction intermediates. Methanol and formaldehyde are only relatively weakly bound to copper, whereas methoxy is strongly chemisorbed. Still, we have identified a highly deformed formaldehyde species strongly interacting with Cu(100) and Cu(110). The reaction paths have been determined by the nudged elastic band method. It turns out that the rate-limiting step is the dehydrogenation of methoxy to formaldehyde, which is hindered by a significant activation barrier. Although dosing with oxygen does not reduce this barrier, it still facilitates this reaction by stabilizing the methoxy intermediate on the Cu surface and causing the removal of surface hydrogen via water desorption. The strain of the copper substrate leads to enhanced total binding energies of all reaction intermediates, but there is no clear trend, as far as the height of reaction barriers as a function of the strain is concerned. \textcopyright{} 2005 Elsevier Inc. All rights reserved.},
  journal = {Journal of Catalysis},
  keywords = {Copper,Density functional calculations,Methanol oxidation,Nudged elastic band method},
  number = {2}
}

@article{sakudaAllsolidstateLithiumSecondary2009,
  title = {All-Solid-State Lithium Secondary Batteries with Oxide-Coated {{LiCoO2}} Electrode and {{Li2S}}\textendash{{P2S5}} Electrolyte},
  author = {Sakuda, Atsushi and Kitaura, Hirokazu and Hayashi, Akitoshi and Tadanaga, Kiyoharu and Tatsumisago, Masahiro},
  year = {2009},
  month = apr,
  volume = {189},
  pages = {527--530},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2008.10.129},
  file = {/Users/shyue/Zotero/storage/A962C42W/2009 - Sakuda et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {all-solid-state battery},
  number = {1}
}

@article{sakudaAllsolidstateLithiumSecondary2011,
  title = {All-Solid-State Lithium Secondary Batteries Using {{LiCoO2}} Particles with Pulsed Laser Deposition Coatings of {{Li2S}}\textendash{{P2S5}} Solid Electrolytes},
  author = {Sakuda, Atsushi and Hayashi, Akitoshi and Ohtomo, Takamasa and Hama, Shigenori and Tatsumisago, Masahiro},
  year = {2011},
  month = aug,
  volume = {196},
  pages = {6735--6741},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2010.10.103},
  file = {/Users/shyue/Zotero/storage/UX5YHEPA/2011 - Sakuda et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  number = {16}
}

@article{sakudaAllsolidstateLithiumSecondary2012,
  title = {All-Solid-State {{Lithium Secondary Batteries Using Li2S}}\textendash{{P2S5 Solid Electrolytes}} and {{LiFePO4 Electrode Particles}} with {{Amorphous Surface Layer}}},
  author = {Sakuda, Atsushi and Kitaura, Hirokazu and Hayashi, Akitoshi and Tatsumisago, Masahiro and Hosoda, Yohei and Nagakane, Tomohiro and Sakamoto, Akihiko},
  year = {2012},
  volume = {41},
  pages = {260--261},
  issn = {1348-0715},
  doi = {10.1246/cl.2012.260},
  abstract = {All-solid-state batteries using Li2SP2S5 solid electrolyte and LiFePO4 glass ceramic electrode particles were constructed. The batteries were charged and discharged with reversible capacity of 110mAh g{$^1$}1. Amorphous oxide surface layer formed on LiFePO4 glass ceramic particles improved interfacial properties between LiFePO4 electrode and Li2SP2S5 solid electrolytes.},
  file = {/Users/shyue/Zotero/storage/LE878W9H/2012 - Sakuda et al. - Chemistry Letters.pdf},
  journal = {Chemistry Letters},
  number = {3}
}

@article{sakudaAllsolidstateLithiumSecondary2012a,
  title = {All-Solid-State Lithium Secondary Batteries with Metal-Sulfide-Coated {{LiCoO2}} Prepared by Thermal Decomposition of Dithiocarbamato Complexes},
  author = {Sakuda, Atsushi and Nakamoto, Naoyuki and Kitaura, Hirokazu and Hayashi, Akitoshi and Tadanaga, Kiyoharu and Tatsumisago, Masahiro},
  year = {2012},
  volume = {22},
  pages = {15247},
  issn = {0959-9428},
  doi = {10.1039/c2jm32490c},
  file = {/Users/shyue/Zotero/storage/EKMGAELM/2012 - Sakuda et al. - Journal of Materials Chemistry.pdf},
  journal = {Journal of Materials Chemistry},
  number = {30}
}

@article{sakudaImprovementHighRatePerformance2008,
  title = {Improvement of {{High}}-{{Rate Performance}} of {{All}}-{{Solid}}-{{State Lithium Secondary Batteries Using LiCoO}}[Sub 2] {{Coated}} with {{Li}}[Sub 2]{{O}}\textendash{{SiO}}[Sub 2] {{Glasses}}},
  author = {Sakuda, Atsushi and Kitaura, Hirokazu and Hayashi, Akitoshi and Tadanaga, Kiyoharu and Tatsumisago, Masahiro},
  year = {2008},
  volume = {11},
  pages = {A1},
  issn = {10990062},
  doi = {10.1149/1.2795837},
  file = {/Users/shyue/Zotero/storage/4GGZH6PI/2008 - Sakuda et al. - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {1}
}

@article{sakudaInterfacialObservationLiCoO2010,
  title = {Interfacial {{Observation}} between {{LiCoO}} 2 {{Electrode}} and {{Li}} 2 {{S}}-{{P}} 2 {{S}} 5 {{Solid Electrolytes}} of {{All}}-{{Solid}}-{{State Lithium Secondary Batteries Using Transmission Electron Microscopy}} \textdagger},
  author = {Sakuda, Atsushi and Hayashi, Akitoshi and Tatsumisago, Masahiro},
  year = {2010},
  month = feb,
  volume = {22},
  pages = {949--956},
  issn = {0897-4756},
  doi = {10.1021/cm901819c},
  file = {/Users/shyue/Zotero/storage/55MRTL77/2010 - Sakuda, Hayashi, Tatsumisago - Chemistry of Materials(2).pdf;/Users/shyue/Zotero/storage/JKLGV2KQ/2010 - Sakuda, Hayashi, Tatsumisago - Chemistry of Materials

license_type: permissive

branch_name: refs/heads/master

extension: bib