text:
liquid, whereas the theoretical cation-cation distribution shows less satisfactory accord. Population analyses indicate noticeable charge transfer from anions to cations, and specific CH...Cl hydrogen bonds are characterized in terms of donor-acceptor interactions between lone pairs on Cl and antibonding sigma(CH) orbitals.},
  journal = {Journal of Physical Chemistry B},
  number = {39},
  pmid = {16853393}
}

@article{buiHybridFunctionalStudy2015,
  title = {Hybrid Functional Study of the {{NASICON}}-Type {{Na3V2}}({{PO4}})3: {{Crystal}} and Electronic Structures, and Polaron-{{Na}} Vacancy Complex Diffusion},
  author = {Bui, Kieu My and Dinh, Van An and Okada, Susumu and Ohno, Takahisa},
  year = {2015},
  issn = {1463-9076},
  doi = {10.1039/C5CP05323D},
  file = {/Users/shyue/Zotero/storage/XCKAQPWX/2015 - Bui et al. - Phys. Chem. Chem. Phys.pdf},
  journal = {Phys. Chem. Chem. Phys.}
}

@article{bulnesCollectiveSurfaceDiffusion1998,
  title = {Collective Surface Diffusion: N-Fold Way Kinetic {{Monte Carlo}} Simulation},
  author = {Bulnes, F. and Pereyra, V. and Riccardo, J.},
  year = {1998},
  volume = {58},
  pages = {86--92},
  issn = {1063-651X},
  doi = {10.1103/PhysRevE.58.86},
  abstract = {Collective surface diffusion of strongly interacting particles is simulated on the basis of an n\textbackslash textlessmath\textbackslash textgreater\textbackslash textlessmi\textbackslash textgreatern-fold way kinetic Monte Carlo scheme. The coverage dependence of the jump and tracer diffusion coefficients is calculated for one- and two-dimensional lattice gases at very low (subcritical) temperatures. Results are compared with exact analytical ones and Monte Carlo simulations using the standard Metropolis algorithm. The method proves to be highly reliable to investigate surface diffusion at subcritical temperatures where phase coexistence in the adlayer occurs.},
  file = {/Users/shyue/Zotero/storage/9K3BGCC3/1998 - Bulnes, Pereyra, Riccardo - Physical Review E.pdf},
  journal = {Physical Review E},
  number = {1}
}

@article{burdettOrbitalInterpretationPauling1984,
  title = {An Orbital Interpretation of {{Pauling}}'s Rules},
  author = {Burdett, Jeremy K. and McLarnan, Timothy J.},
  year = {1984},
  volume = {69},
  pages = {601--621},
  abstract = {Pauling's rules, first collected together over fifty years ago, have traditionally been associatedw ith electrostatic," ionic" ideaso f bondingi n solids. In this paper we use a purely orbital model to tackle some of the structural predictions made by the rules. As a result of band structure computations on several model structures we present a scheme which focuses attention on the local anion coordination. We also use simple orbital based perturbation theoretical ideas to present a unifying explanation for Pauling's electrostatic bond strength sum rule and for the first time one for Baur's extension of it. In almost all areas the predictions of the rules and those of the covalent approach are similar, but their explanationsa re very different.T he ideasp resentedle ad to a new level of understanding concerning the structures of solids. These ideas have close ties with current models of molecular stereochemistrv},
  file = {/Users/shyue/Zotero/storage/TE9BLJIA/1984 - Burdett, McLarnan - American Mineralogist.pdf},
  journal = {American Mineralogist}
}

@article{burgerMobileRoboticChemist2020,
  title = {A Mobile Robotic Chemist},
  author = {Burger, Benjamin and Maffettone, Phillip M. and Gusev, Vladimir V. and Aitchison, Catherine M. and Bai, Yang and Wang, Xiaoyan and Li, Xiaobo and Alston, Ben M. and Li, Buyi and Clowes, Rob and Rankin, Nicola and Harris, Brandon and Sprick, Reiner Sebastian and Cooper, Andrew I.},
  year = {2020},
  month = jul,
  volume = {583},
  pages = {237--241},
  issn = {0028-0836, 1476-4687},
  doi = {10.1038/s41586-020-2442-2},
  file = {/Users/shyue/Zotero/storage/AR2UNIA3/Burger et al. - 2020 - A mobile robotic chemist.pdf},
  journal = {Nature},
  language = {en},
  number = {7815}
}

@book{burkeABCDFT2003,
  title = {The {{ABC}} of {{DFT}}},
  author = {Burke, Kieron},
  year = {2003},
  publisher = {{Department of Chemistry, Rutgers University}},
  file = {/Users/shyue/Zotero/storage/SQ9MNEWC/2003 - Burke - Unknown.pdf}
}

@article{burkePerspectiveDensityFunctional2012,
  title = {Perspective on Density Functional Theory},
  author = {Burke, Kieron},
  year = {2012},
  month = apr,
  volume = {136},
  pages = {150901},
  issn = {0021-9606, 1089-7690},
  doi = {10.1063/1.4704546},
  file = {/Users/shyue/Zotero/storage/UDN43LZM/Burke - 2012 - Perspective on density functional theory.pdf},
  journal = {The Journal of Chemical Physics},
  language = {en},
  number = {15}
}

@article{burschkaSequentialDepositionRoute2013,
  title = {Sequential Deposition as a Route to High-Performance Perovskite-Sensitized Solar Cells.},
  author = {Burschka, Julian and Pellet, Norman and Moon, Soo-Jin and {Humphry-Baker}, Robin and Gao, Peng and Nazeeruddin, Mohammad K and Gr{\"a}tzel, Michael},
  year = {2013},
  volume = {499},
  pages = {316--9},
  issn = {1476-4687},
  doi = {10.1038/nature12340},
  abstract = {Following pioneering work, solution-processable organic-inorganic hybrid perovskites-such as CH3NH3PbX3 (X = Cl, Br, I)-have attracted attention as light-harvesting materials for mesoscopic solar cells. So far, the perovskite pigment has been deposited in a single step onto mesoporous metal oxide films using a mixture of PbX2 and CH3NH3X in a common solvent. However, the uncontrolled precipitation of the perovskite produces large morphological variations, resulting in a wide spread of photovoltaic performance in the resulting devices, which hampers the prospects for practical applications. Here we describe a sequential deposition method for the formation of the perovskite pigment within the porous metal oxide film. PbI2 is first introduced from solution into a nanoporous titanium dioxide film and subsequently transformed into the perovskite by exposing it to a solution of CH3NH3I. We find that the conversion occurs within the nanoporous host as soon as the two components come into contact, permitting much better control over the perovskite morphology than is possible with the previously employed route. Using this technique for the fabrication of solid-state mesoscopic solar cells greatly increases the reproducibility of their performance and allows us to achieve a power conversion efficiency of approximately 15 per cent (measured under standard AM1.5G test conditions on solar zenith angle, solar light intensity and cell temperature). This two-step method should provide new opportunities for the fabrication of solution-processed photovoltaic cells with unprecedented power conversion efficiencies and high stability equal to or even greater than those of today's best thin-film photovoltaic devices.},
  journal = {Nature},
  number = {7458},
  pmid = {23842493}
}

@article{buscheSituMonitoringFast2016,
  title = {In {{Situ Monitoring}} of {{Fast Li}}-{{Ion Conductor Li}} 7 {{P}} 3 {{S}} 11 {{Crystallization Inside}} a {{Hot}}-{{Press Setup}}},
  author = {Busche, Martin R. and Weber, Dominik A. and Schneider, Yannik and Dietrich, Christian and Wenzel, Sebastian and Leichtweiss, Thomas and Schr{\"o}der, Daniel and Zhang, Wenbo and Weigand, Harald and Walter, Dirk and Sedlmaier, Stefan J. and Houtarde, Diane and Nazar, Linda F. and Janek, J{\"u}rgen},
  year = {2016},
  pages = {acs.chemmater.6b02163},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b02163},
  file = {/Users/shyue/Zotero/storage/2MIHRVPV/2016 - Busche et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{bussFourelectronDeoxygenativeReductive2015,
  title = {Four-Electron Deoxygenative Reductive Coupling of Carbon Monoxide at a Single Metal Site},
  author = {Buss, Joshua A. and Agapie, Theodor},
  year = {2015},
  month = dec,
  volume = {529},
  pages = {72--75},
  issn = {0028-0836},
  doi = {10.1038/nature16154},
  file = {/Users/shyue/Zotero/storage/3Y8PCBL2/2015 - Buss, Agapie - Nature.pdf},
  journal = {Nature},
  number = {7584}
}

@article{butlerMachineLearningMolecular2018,
  title = {Machine Learning for Molecular and Materials Science},
  author = {Butler, Keith T. and Davies, Daniel W. and Cartwright, Hugh and Isayev, Olexandr and Walsh, Aron},
  year = {2018},
  volume = {559},
  pages = {547--555},
  issn = {14764687},
  doi = {10.1038/s41586-018-0337-2},
  abstract = {Here we summarize recent progress in machine learning for the chemical sciences. We outline machine-learning techniques that are suitable for addressing research questions in this domain, as well as future directions for the field. We envisage a future in which the design, synthesis, characterization and application of molecules and materials is accelerated by artificial intelligence.},
  file = {/Users/shyue/Zotero/storage/FJQK354I/2018 - Butler et al. - Nature.pdf},
  journal = {Nature},
  number = {7715},
  pmid = {23641116}
}

@article{buzzeoExtendedElectrochemicalWindows2006,
  title = {Extended Electrochemical Windows Made Accessible by Room Temperature Ionic Liquid/Organic Solvent Electrolyte Systems},
  author = {Buzzeo, MC and Hardacre, C and Compton, RG},
  year = {2006},
  volume = {7},
  pages = {176--180},
  doi = {10.1002/cphc.200500361},
  file = {/Users/shyue/Zotero/storage/6N7Z9N7Z/2006 - Buzzeo, Hardacre, Compton - ChemPhysChem.pdf},
  journal = {ChemPhysChem}
}

@article{buzzeoNonhaloaluminateRoomtemperatureIonic2004,
  title = {Non-Haloaluminate Room-Temperature Ionic Liquids in Electrochemistry - {{A}} Review},
  author = {Buzzeo, M C and Evans, R G and Compton, R G},
  year = {2004},
  volume = {5},
  pages = {1106--1120},
  file = {/Users/shyue/Zotero/storage/GEZ2MHYF/2004 - Buzzeo, Evans, Compton - ChemPhysChem.pdf},
  journal = {ChemPhysChem}
}

@article{caballeroSynthesisCharacterizationHightemperature2002,
  title = {Synthesis and Characterization of High-Temperature Hexagonal {{P2}}-{{Na0}}.{{6MnO2}} and Its Electrochemical Behaviour as Cathode in Sodium Cells.},
  author = {Caballero, A and Hernan, L and Morales, J and Sanchez, L and Santos J., Pena and Aranda, M A G},
  year = {2002},
  volume = {12},
  pages = {1142--1147},
  issn = {0959-9428},
  doi = {10.1039/b108830k},
  abstract = {A layered sodium manganese oxide, Na0.6MnO2, stable at temps. \textbackslash textgreater800\textdegree, was synthesized by using a sol-gel method that employs Mn(acac)3 (ac = acetylacetonate), Na2CO3, and propionic acid to form the resin framework. This layered bronze possesses a hexagonal, P2-type structure, in which the distortion assocd. with Mn3+ is hardly noticeable. It reacts slowly, though reversibly, with atm. moisture, which causes the interlayer spacing in the structure to increase by {$\sim$}2.5 \textbackslash AA, by intercalation of water mols. into the interlayer gap occupied by Na+ ions. The anhyd. material was tested as a cathode in sodium cells. Although the electrochem. intercalation of Na+ occurs in two steps, the host retains its main structural features, with a slight tendency in the interlayer spacing to contract as the sodium content increases. The similarity between the discharge and charge profiles of the first cycles reveals a quasi-reversible nature of the intercalation process and that the cell can deliver a const. sp. capacity of {$\sim$}140 A-h/kg at 0.1 mA/cm2 when cycled in a voltage region of 3.8-2.0 V. However, the continuous strains and distortions resulting from the insertion and extn. of Na+ ions cause the host structure to gradually collapse and yield an amorphous material after the first eight cycles. This leads to a progressive redn. of the cell capacity, irresp. of the specific voltage region used. [on SciFinder(R)]},
  journal = {Journal of Materials Chemistry},
  keywords = {cathode sodium manganese oxide battery,sodium manganese oxide synthesis},
  number = {4}
}

@article{cabanaMASNMRStudy2010,
  title = {{{MAS NMR Study}} of the {{Metastable Solid Solutions Found}} in the {{LiFePO}} 4 /{{FePO}} 4 {{System}}},
  author = {Cabana, Jordi and Shirakawa, Junichi and Chen, Guoying and Richardson, Thomas J. and Grey, Clare P.},
  year = {2010},
  pages = {100106073918029},
  issn = {0897-4756},
  doi = {10.1021/cm902714v},
  file = {/Users/shyue/Zotero/storage/423VA3HW/2010 - Cabana et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {5}
}

@article{cademartiriUsingShapeSelfassembly2012,
  title = {Using Shape for Self-Assembly},
  author = {Cademartiri, Ludovico and Bishop, Kyle J. M. and Snyder, Phillip W. and Ozin, Geoffrey A.},
  year = {2012},
  month = jun,
  volume = {370},
  pages = {2824--2847},
  issn = {1364-503X, 1471-2962},
  doi = {10.1098/rsta.2011.0254},
  file = {/Users/shyue/Zotero/storage/IQEVJ9E2/Cademartiri et al. - 2012 - Using shape for self-assembly.pdf},
  journal = {Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences},
  language = {en},
  number = {1969}
}

@article{cadenaWhyCO2Soluble2004,
  title = {Why {{Is CO2}} so Soluble in Imidazolium-Based Ionic Liquids?},
  author = {Cadena, Cesar and Anthony, Jennifer L and Shah, Jindal K and Morrow, Timothy I and Brennecke, Joan F and Maginn, Edward J},
  year = {2004},
  month = apr,
  volume = {126},
  pages = {5300--8},
  issn = {0002-7863},
  doi = {10.1021/ja039615x},
  abstract = {Experimental and molecular modeling studies are conducted to investigate the underlying mechanisms for the high solubility of CO2 in imidazolium-based ionic liquids. CO2 absorption isotherms at 10, 25, and 50 degrees C are reported for six different ionic liquids formed by pairing three different anions with two cations that differ only in the nature of the "acidic" site at the 2-position on the imidazolium ring. Molecular dynamics simulations of these two cations paired with hexafluorophosphate in the pure state and mixed with CO2 are also described. Both the experimental and the simulation results indicate that the anion has the greatest impact on the solubility of CO2. Experimentally, it is found that the bis(trifluoromethylsulfonyl)imide anion has the greatest affinity for CO2, while there is little difference in CO2 solubility between ionic liquids having the tetrafluoroborate or hexafluorophosphate anion. The simulations show strong organization of CO2 about hexafluorophosphate anions, but only small differences in CO2 structure about the different cations. This is consistent with the experimental finding that, for a given anion, there are only small differences in CO2 solubility for the two cations. Computed and measured densities, partial molar volumes, and thermal expansion coefficients are also reported.},
  file = {/Users/shyue/Zotero/storage/X5CI2I3T/2004 - Cadena et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {16},
  pmid = {15099115}
}

@article{caiNiOHTubes2004,
  title = {Ni({{OH}})2 Tubes with Mesoscale Dimensions as Positive-Electrode Materials of Alkaline Rechargeable Batteries.},
  author = {Cai, Feng-Shi and Zhang, Guo-Ying and Chen, Jun and Gou, Xing-Long and Liu, Hua-Kun and Dou, Shi-Xue},
  year = {2004},
  month = aug,
  volume = {43},
  pages = {4212--6},
  issn = {1433-7851},
  doi = {10.1002/anie.200460053},
  file = {/Users/shyue/Zotero/storage/4Z9C9C5A/2004 - Cai et al. - Angewandte Chemie (International ed. in English).pdf},
  journal = {Angewandte Chemie (International ed. in English)},
  number = {32},
  pmid = {15307090}
}

@article{camacho-foreroElucidatingInterfacialPhenomena2019,
  title = {Elucidating {{Interfacial Phenomena}} between {{Solid}}-{{State Electrolytes}} and the {{Sulfur}}-{{Cathode}} of {{Lithium}}\textendash{{Sulfur Batteries}}},
  author = {{Camacho-Forero}, Luis E. and Balbuena, Perla B.},
  year = {2019},
  month = dec,
  pages = {acs.chemmater.9b03880},
  issn = {0897-4756, 1520-5002},
  doi = {10.1021/acs.chemmater.9b03880},
  abstract = {Sulfide solid-state electrolytes are promising materials to be used in Li-S batteries because they have the potential to mitigate some of the challenges currently faced by this technology such as the dissolution of polysulfide species and the flammability of conventional organic-based electrolytes. Nevertheless, the electrode/electrolyte interfaces are not well-understood yet. In this study, we use density functional theory and ab initio molecular dynamics simulations to investigate the formation of the cathode-electrolyte interface at two limiting states of charge: S8 and Li2S. {$\beta$}-Li3PS4 and two lithium halide-doped sulfides (Li6PS5Cl and Li7P2S8I) were selected because of their Li-ion superionic conductivity and compatibility with sulfur electrodes. The work of adhesion and interfacial energy of the interfaces were calculated as descriptors of the interfacial properties, and then the mechanisms of the interfacial reactions taking place were characterized. Finally, a charge transfer analysis is presented, suggesting that, overall, the S8 electrode will oxidize the electrolyte, whereas the fully discharged Li2S cathode will reduce it at different extents depending on the reactivity of the exposed facet.},
  file = {/Users/shyue/Zotero/storage/A9Y4N54F/Camacho-Forero and Balbuena - 2019 - Elucidating Interfacial Phenomena between Solid-St.pdf},
  journal = {Chemistry of Materials},
  language = {en}
}

@article{cammiFastEvaluationGeometries2000,
  title = {Fast {{Evaluation}} of {{Geometries}} and {{Properties}} of {{Excited Molecules}} in {{Solution}}: {{A Tamm}}-{{Dancoff Model}} with {{Application}} to 4-{{Dimethylaminobenzonitrile}}},
  author = {Cammi, Roberto and Mennucci, Benedetta and Tomasi, Jacopo},
  year = {2000},
  month = jun,
  volume = {104},
  pages = {5631--5637},
  issn = {1089-5639},
  doi = {10.1021/jp000156l},
  abstract = {We present a method to evaluate ab initio energy, wave function, and gradient of a solvated molecule in an electronically excited state. In particular, this paper extends the Polarizable Continuum Model (PCM) to a specific level of theory for the interpretation of the electronic spectra: configuration interaction (CI) among all singly substituted determinants using a HartreeFock reference state. This method, in very wide use, allows investigations of both structures and properties of electronically excited molecules through the evaluation of analytical energy derivatives with respect to various parameters. The most relevant formal aspects on the extension of the theory to solvated systems are discussed, and numerical applications to the study of geometries and one-electron properties of the low-lying excited states of 4-dimethylamino benzonitrile (DMABN) in acetonitrile solution are presented.},
  file = {/Users/shyue/Zotero/storage/Z36FL2TH/2000 - Cammi, Mennucci, Tomasi - Journal of Physical Chemistry A.pdf},
  journal = {Journal of Physical Chemistry A},
  keywords = {PCM},
  number = {23}
}

@article{cammiSecondOrderMollerPlesset1999,
  title = {Second-{{Order M\o ller}}-{{Plesset Analytical Derivatives}} for the {{Polarizable Continuum Model Using}} the {{Relaxed Density Approach}}},
  author = {Cammi, Roberto and Mennucci, Benedetta and Tomasi, Jacopo},
  year = {1999},
  month = nov,
  volume = {103},
  pages = {9100--9108},
  issn = {1089-5639},
  doi = {10.1021/jp991564w},
  abstract = {We present a method for evaluating second-order MollerPlesset (MP2) energy and gradients for solvated molecules described within the polarizable continuum model (PCM). The explicit inclusion of solvent effects into the evaluation of the relaxed MP2 density through the Z-vector technique is reported and analyzed. Applications to some one-electron response properties (dipoles, electrostatic molecular potentials, electric field gradients) as well as nuclear gradients are presented.},
  file = {/Users/shyue/Zotero/storage/UV7J6ULS/1999 - Cammi, Mennucci, Tomasi - Journal of Physical Chemistry A.pdf},
  journal = {Journal of Physical Chemistry A},
  keywords = {PCM},
  number = {45}
}

@article{campanaElectrostaticPotentialDerived2009,
  title = {Electrostatic {{Potential Derived Atomic Charges}} for {{Periodic Systems Using}} a {{Modified Error Functional}}},
  author = {Campa{\~n}{\'a}, Carlos and Mussard, Bastien and Woo, Tom K},
  year = {2009},
  month = oct,
  volume = {5},
  pages = {2866--2878},
  issn = {1549-9618},
  doi = {10.1021/ct9003405},
  abstract = {A method to generate electrostatic potential (ESP) derived atomic charges in crystalline solids from periodic quantum mechanical calculations, termed the REPEAT method, is presented. Conventional ESP fitting procedures developed for molecular systems, in general, will not work for crystalline systems because the electrostatic potential in periodic systems is ill-defined up to a constant offset at each spatial position. In this work the problem is circumvented by introducing a new error functional which acts on the relative differences of the potential and not on its absolute values, as it is currently done with molecular ESP charge derivation methods. We formally demonstrate that the new functional reduces to the conventional error functional used in molecular ESP approaches when the simulation box of the periodic calculation becomes infinitely large. Several tests are presented to validate the new technique. For the periodic calculation of isolated molecules, the REPEAT charges are found to be in good agreement with those determined with established molecular ESP charge derivation methods. For siliceous sodalite, it is demonstrated that conventional molecular ESP approaches generate `unphysical' charges, whereas the REPEAT method produces charges that are both chemically intuitive and consistent between different periodic electronic structure packages. The new approach is employed to generate partial atomic charges of various microporous materials and compared to both experimentally derived and molecular fragment ESP charges. This method can be used to generate partial atomic charges to be used in simulations of microporous and nanoporous materials, such as zeolites and metal organic framework materials.},
  file = {/Users/shyue/Zotero/storage/SXHKK4WH/2009 - Campañá, Mussard, Woo - Journal of Chemical Theory and Computation.pdf},
  journal = {Journal of Chemical Theory and Computation},
  number = {10}
}

@article{cancesNewIntegralEquation1997,
  title = {A New Integral Equation Formalism for the Polarizable Continuum Model: {{Theoretical}} Background and Applications to Isotropic and Anisotropic Dielectrics},
  author = {Canc{\`e}s, E. and Mennucci, B. and Tomasi, J.},
  year = {1997},
  volume = {107},
  pages = {3032},
  issn = {00219606},
  doi = {10.1063/1.474659},
  file = {/Users/shyue/Zotero/storage/ECVCSFR5/1997 - Cancès, Mennucci, Tomasi - Journal of Chemical Physics(2).pdf;/Users/shyue/Zotero/storage/Q83TWLYY/1997 - Cancès, Mennucci, Tomasi - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  keywords = {IEF PCM},
  language = {en},
  number = {8}
}

@article{caneiroPerformanceCharacteristicsSodium1991,
  title = {Performance Characteristics of Sodium Super Ionic Conductor Prepared by the Sol-Gel Route for Sodium Ion Sensors},
  author = {Caneiro, Alberto. and Fabry, Pierre. and Khireddine, Hafit. and Siebert, Elisabeth.},
  year = {1991},
  month = nov,
  volume = {63},
  pages = {2550--2557},
  issn = {0003-2700},
  doi = {10.1021/ac00022a004},
  file = {/Users/shyue/Zotero/storage/556KQSRS/1991 - Caneiro et al. - Analytical Chemistry.pdf},
  journal = {Analytical Chemistry},
  number = {22}
}

@article{canepaElucidatingStructureMagnesium2015,
  title = {Elucidating the Structure of the Magnesium Aluminum Chloride Complex Electrolyte for Magnesium-Ion Batteries},
  author = {Canepa, Pieremanuele and Jayaraman, Saivenkataraman and Cheng, Lei and Rajput, Nav Nidhi and Richards, William Davidson and Gautam, Gopalakrishnan Sai and Curtiss, Larry A and Persson, Kristin A. and Ceder, Gerbrand},
  year = {2015},
  volume = {8},
  pages = {3718--3730},
  issn = {1754-5692},
  doi = {10.1039/C5EE02340H},
  file = {/Users/shyue/Zotero/storage/RR2U4N8K/2015 - Canepa et al. - Energy Environ. Sci.pdf},
  journal = {Energy Environ. Sci.},
  number = {12}
}

@article{canepaOdysseyMultivalentCathode2017,
  title = {Odyssey of {{Multivalent Cathode Materials}}: {{Open Questions}} and {{Future Challenges}}},
  shorttitle = {Odyssey of {{Multivalent Cathode Materials}}},
  author = {Canepa, Pieremanuele and Sai Gautam, Gopalakrishnan and Hannah, Daniel C. and Malik, Rahul and Liu, Miao and Gallagher, Kevin G. and Persson, Kristin A. and Ceder, Gerbrand},
  year = {2017},
  month = mar,
  volume = {117},
  pages = {4287--4341},
  issn = {0009-2665},
  doi = {10.1021/acs.chemrev.6b00614},
  abstract = {The rapidly expanding field of nonaqueous multivalent intercalation batteries offers a promising way to overcome safety, cost, and energy density limitations of state-of-the-art Li-ion battery technology. We present a critical and rigorous analysis of the increasing volume of multivalent battery research, focusing on a wide range of intercalation cathode materials and the mechanisms of multivalent ion insertion and migration within those frameworks. The present analysis covers a wide variety of material chemistries, including chalcogenides, oxides, and polyanions, highlighting merits and challenges of each class of materials as multivalent cathodes. The review underscores the overlap of experiments and theory, ranging from charting the design metrics useful for developing the next generation of MV-cathodes to targeted in-depth studies rationalizing complex experimental results. On the basis of our critical review of the literature, we provide suggestions for future multivalent cathode studies, including a strong emphasis on the unambiguous characterization of the intercalation mechanisms.},
  file = {/Users/shyue/Zotero/storage/4TM9VWT7/Canepa et al. - 2017 - Odyssey of Multivalent Cathode Materials Open Que.pdf;/Users/shyue/Zotero/storage/EQN8UU5M/acs.chemrev.html},
  journal = {Chemical Reviews},
  number = {5}
}

@article{canongialopesModelingIonicLiquids2004,
  title = {Modeling {{Ionic Liquids Using}} a {{Systematic All}}-{{Atom Force Field}}},
  author = {Canongia Lopes, Jos{\'e} N. and Deschamps, Johnny and P{\'a}dua, Ag{\'i}lio A. H.},
  year = {2004},
  month = jul,
  volume = {108},
  pages = {16893--16898},
  issn = {1520-6106},
  doi = {10.1021/jp0476545},
  abstract = {A new force field for the molecular modeling of ionic liquids of the dialkylimidazolium cation family was constructed. The model is based on the OPLS-AA/AMBER framework. Ab initio calculations were performed to obtain several terms in the force field not yet defined in the literature. These include torsion energy profiles and distributions of atomic charges that blend smoothly with the OPLS-AA specification for alkyl chains. Validation was carried out by comparing simulated and experimental data on fourteen different salts, comprising three types of anion and five lengths of alkyl chain, in both the crystalline and liquid phases. The present model can be regarded as a step toward a general force field for ionic liquids of the imidazolium cation family that was built in a systematic way, is easily integrated with OPLS-AA/AMBER, and is transferable between different combinations of cation-anion.},
  journal = {Journal of Physical Chemistry B},
  keywords = {ionic liquid force-fields,ionic liquids force fields},
  number = {6}
}

@article{canongialopesMolecularForceField2004,
  title = {Molecular {{Force Field}} for {{Ionic Liquids Composed}} of {{Triflate}} or {{Bistriflylimide Anions}}},
  author = {Canongia Lopes, Jos{\'e} N. and P{\'a}dua, Ag{\'i}lio A. H.},
  year = {2004},
  month = oct,
  volume = {108},
  pages = {16893--16898},
  issn = {1520-6106},
  doi = {10.1021/jp0476545},
  abstract = {A set of force field parameters is proposed for the molecular simulation of ionic liquids containing the anions trifluoromethylsufate and bis(trifluoromethylsulfonyl)imide, also known as triflate and bistriflylimide, respectively. The new set can be combined with existing force fields for cations in order to simulate common room-temperature ionic liquids, such as those of the dialkylimidazolium family, and can be integrated with the OPLS-AA or similar force fields. Ab initio quantum chemical calculations were employed to obtain molecular geometry, torsional energy profiles, and partial charge distribution in the triflate and bistriflylimide anions. One of the torsions in bistriflylimide, cot-responding to the dihedral angle S-N-S-C, has a complex energy profile which is precisely reproduced by the present parameter set. A new set of partial electrostatic charges is also proposed for the pyrrolidinium and tri- and tetra-alkylammonium cations. Again, these parameters can be combined with the OPLS-AA specification for amines in order to simulate alkylammonium salts. The force-field models were validated against crystal structures and liquid-state densities.},
  journal = {Journal of Physical Chemistry B},
  keywords = {AB-INITIO,COMPLEXES,CONFORMATIONAL-ANALYSIS,HYDRATION,IMIDAZOLIUM,ionic liquids force fields,MOLTEN-SALTS,SIMULATION},
  number = {43}
}

@article{canongialopesMolecularForceField2006,
  title = {Molecular Force Field for Ionic Liquids {{III}}: Imidazolium, Pyridinium, and Phosphonium Cations; Chloride, Bromide, and Dicyanamide Anions.},
  author = {Canongia Lopes, Jos{\'e} N and Padua, Ag{\'i}lio A H},
  year = {2006},
  month = oct,
  volume = {110},
  pages = {19586--92},
  issn = {1520-6106},
  doi = {10.1021/jp063901o},
  abstract = {This is the third set of parameters of a force field for the molecular simulation of ionic liquids, developed within the spirit of the OPLS-AA model and thus oriented toward the calculation of equilibrium thermodynamic and structural properties. The parameter sets reported here concern the cations alkylimidazolium, tetra-alkylphosphonium, and N-alkylpyridinium, and the anions chloride, bromide, and dicyanamide. The force field is built in a stepwise manner that allows the construction of models for an entire family of cations, with alkyl side chains of different length, for example. Due to the transferability of the present force field, the ions studied here can be combined with those reported in our two previous publications to create a large variety of ionic liquids that can be studied by molecular simulation. The parameters reported were obtained through different series of ab initio calculations concerning the geometry, force constants, torsion energy profiles, and electrostatic charge distributions of the ions under study. Validation of the force field consisted of comparison with experimental crystal structure and liquid density data.},
  file = {/Users/shyue/Zotero/storage/N73AHNIR/2006 - Canongia Lopes, Padua - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  keywords = {ionic liquids force fields},
  number = {39},
  pmid = {17004824}
}

@article{cantorMicrostructuralDevelopmentEquiatomic2004,
  title = {Microstructural Development in Equiatomic Multicomponent Alloys},
  author = {Cantor, B. and Chang, I.T.H. and Knight, P. and Vincent, A.J.B.},
  year = {2004},
  month = jul,
  volume = {375-377},
  pages = {213--218},
  issn = {09215093},
  doi = {10.1016/j.msea.2003.10.257},
  abstract = {Multicomponent alloys containing several components in equal atomic proportions have been manufactured by casting and melt spinning, and their microstructures and properties have been investigated by a combination of optical microscopy, scanning electron microscopy, electron probe microanalysis, X-ray diffractrometry and microhardness measurements. Alloys containing 16 and 20 components in equal proportions are multiphase, crystalline and brittle both as-cast and after melt spinning. A five component Fe20Cr20Mn20Ni20Co20 alloy forms a single fcc solid solution which solidifies dendritically. A wide range of other six to nine component late transition metal rich multicomponent alloys exhibit the same majority fcc primary dendritic phase, which can dissolve substantial amounts of other transition metals such as Nb, Ti and V. More electronegative elements such as Cu and Ge are less stable in the fcc dendrites and are rejected into the interdendritic regions. The total number of phases is always well below the maximum equilibrium number allowed by the Gibbs phase rule, and even further below the maximum number allowed under non-equilibrium solidification conditions. Glassy structures are not formed by casting or melt spinning of late transition metal rich multicomponent alloys, indicating that the confusion principle does not apply, and other factors are more important in promoting glass formation.},
  file = {/Users/shyue/Zotero/storage/5GK9TX2Q/Cantor et al. - 2004 - Microstructural development in equiatomic multicom.pdf},
  journal = {Materials Science and Engineering: A},
  language = {en}
}

@article{cao2DHomologousPerovskites2015,
  title = {{{2D Homologous Perovskites}} as {{Light}}-{{Absorbing Materials}} for {{Solar Cell Applications}}},
  author = {Cao, Duyen H. and Stoumpos, Constantinos C. and Farha, Omar K. and Hupp, Joseph T. and Kanatzidis, Mercouri G.},
  year = {2015},
  volume = {137},
  pages = {7843--7850},
  issn = {0002-7863},
  doi = {10.1021/jacs.5b03796},
  abstract = {We report on the fabrication and properties of the semiconducting two-dimensional (2D) (CH3(CH2)3NH3)2(CH3NH3)n-1PbnI3n+1 (n = 1, 2, 3, 4) perovskite thin films. The band gaps of the series decrease with increasing n values, from 2.24 eV (CH3(CH2)3NH3)2PbI4 (n = 1) to 1.52 eV CH3NH3PbI3 (n = {$\infty$}). The compounds exhibit strong light absorption in the visible region, accompanied with strong photoluminescence at room temperature, rendering them as promising light absorbers for photovoltaic applications. Moreover, we find that thin films of the semi-2D perovskites display an ultra-high surface coverage as a result of the unusual film self-assembly that orients the [PbnI3n+1]- layers perpendicular to the substrates. We have successfully implemented this 2D perovskite family in solid-state solar cells, and obtained an initial power conversion efficiency of 4.02\%, featuring an open-circuit voltage (Voc) of 929 mV and a short-circuit current density (Jsc) of 9.42 mA/cm2 from the n = 3 compound. This result is even ...},
  journal = {Journal of the American Chemical Society},
  number = {24},
  pmid = {26020457}
}

@article{caoRecentProgressConversion2017,
  title = {Recent Progress in Conversion Reaction Metal Oxide Anodes for {{Li}}-Ion Batteries},
  author = {Cao, Kangzhe and Jin, Ting and Yang, Li and Jiao, Lifang},
  year = {2017},
  volume = {1},
  pages = {2213--2242},
  issn = {2052-1537},
  doi = {10.1039/C7QM00175D},
  abstract = {\textbackslash textlessp\textbackslash textgreaterSingle and binary metal oxides based on conversion reactions for Li-ion batteries are discussed in this review.\textbackslash textless/p\textbackslash textgreater},
  file = {/Users/shyue/Zotero/storage/WE8TD2ZJ/2017 - Cao et al. - Mater. Chem. Front.pdf},
  journal = {Mater. Chem. Front.}
}

@article{caoReversibleSodiumIon2011,
  title = {Reversible Sodium Ion Insertion in Single Crystalline Manganese Oxide Nanowires with Long Cycle Life.},
  author = {Cao, Yuliang and Xiao, Lifen and Wang, Wei and Choi, Daiwon and Nie, Zimin and Yu, Jianguo and Saraf, Laxmikant V and Yang, Zhenguo and Liu, Jun},
  year = {2011},
  month = jul,
  volume = {23},
  pages = {3155--60},
  issn = {1521-4095},
  file = {/Users/shyue/Zotero/storage/ZXXL3H7E/2011 - Cao et al. - Advanced materials (Deerfield Beach, Fla.).pdf},
  journal = {Advanced materials (Deerfield Beach, Fla.)},
  keywords = {Crystallization,Electric Power Supplies,Ions,Ions: chemistry,Manganese Compounds,Manganese Compounds: chemistry,Nanowires,Nanowires: chemistry,Nanowires: ultrastructure,Oxides,Oxides: chemistry,Sodium,Sodium: chemistry},
  number = {28}
}

@article{caoStronglyCorrelatedElectrons2008,
  title = {Strongly {{Correlated Electrons}} in the [{{Ni}}(Hmp)({{ROH}}){{X}}]4 {{Single Molecule Magnet}}: {{A DFT}}+{{U Study}}},
  shorttitle = {Phys. {{Rev}}. {{Lett}}.},
  author = {Cao, Chao and Hill, Stephen and Cheng, Hai-Ping},
  year = {2008},
  month = apr,
  volume = {100},
  pages = {167206},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.100.167206},
  abstract = {The single-molecule magnet [Ni(hmp)(MeOH)Cl]4 (hmp denotes the anion of 2-hydroxymethylpyridine and Me denotes methyl) is studied using both density functional theory (DFT) and the DFT+U method, and the results are compared. By incorporating a Hubbard-U like term for both the nickel and oxygen atoms, the experimentally determined ground state is successfully obtained, and the exchange coupling constants derived from the DFT+U calculation agree with experiment very well. The results show that the nickel 3d and oxygen 2p electrons in this molecule are strongly correlated, and thus the inclusion of on site Coulomb energies is crucial to obtaining the correct results.},
  file = {/Users/shyue/Zotero/storage/SGLQN8FC/2008 - Cao, Hill, Cheng - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {16}
}

@book{capelleBirdSeyeView2006,
  title = {A Bird's-Eye View of Density-Functional Theory},
  author = {Capelle, Klaus},
  year = {2006},
  volume = {36},
  file = {/Users/shyue/Zotero/storage/J9PWQ6ES/2006 - Capelle - Brazilian Journal of Physics.pdf},
  keywords = {density-functional theory,electron cor-,electronic-structure theory,local-density approximation,many-body theory,relation}
}

@book{CarbonCaptureSimulation2012,
  title = {Carbon {{Capture Simulation Initiative}} ({{CCSI}})},
  year = {2012}
}

@article{carboneClassificationLocalChemical2019,
  title = {Classification of {{Local Chemical Environments}} from {{X}}-Ray {{Absorption Spectra}} Using {{Supervised Machine Learning}}},
  author = {Carbone, Matthew R. and Yoo, Shinjae and Topsakal, Mehmet and Lu, Deyu},
  year = {2019},
  pages = {1--11},
  abstract = {X-ray absorption spectroscopy is a premier, element-specific technique for materials characterization. Specifically, the x-ray absorption near edge structure (XANES) encodes important information about the local chemical environment of an absorbing atom, including coordination number, symmetry and oxidation state. Interpreting XANES spectra is a key step towards understanding the structural and electronic properties of materials, and as such, extracting structural and electronic descriptors from XANES spectra is akin to solving a challenging inverse problem. Existing methods rely on empirical fingerprints, which are often qualitative or semi-quantitative and not transferable. In this study, we present a machine learning-based approach, which is capable of classifying the local coordination environments of the absorbing atom from simulated K-edge XANES spectra. The machine learning classifiers can learn important spectral features in a broad energy range without human bias, and once trained, can make predictions on the fly. The robustness and fidelity of the machine learning method are demonstrated by an average 86\% accuracy across the wide chemical space of oxides in eight 3d transition metal families. We found that spectral features beyond the pre-edge region play an important role in the local structure classification problem, especially for the late 3d transition metal elements.},
  file = {/Users/shyue/Zotero/storage/7UPR4FWB/2019 - Carbone et al. - Unknown.pdf},
  keywords = {chemical bonding,crystal,crystal symmetry,first-principles calculations,machine learning,structure,x-ray absorption near-edge spectroscopy}
}

@article{cardonaCommentInitioCalculation1999,
  title = {Comment on `` {{Ab Initio Calculation}} of {{Excitonic Effects}} in the {{Optical Spectra}} of {{Semiconductors}}''},
  author = {Cardona, Manuel and {Lastras-Mart{\'i}nez}, L. F. and Aspnes, D. E.},
  year = {1999},
  month = nov,
  volume = {83},
  pages = {3970--3970},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.83.3970},
  journal = {Physical Review Letters},
  number = {19}
}

@article{carlierFirstPrinciplesInvestigationPhase2003,
  title = {First-{{Principles Investigation}} of {{Phase Stability}} in the {{O2}}-{{LiCoO2 System}}},
  author = {Carlier, D and Delmas, C and Ceder, G},
  year = {2003},
  volume = {15},
  pages = {2651--2660},
  abstract = {A first-principles investigation of the phase stability in the O2-LiCoO2 system is performed to better understand the unusual layered phases obtained upon Li deintercalation (i.e., T\#2 and O6). First-principles pseudopotential calculations within the local density approximation and thermodynamic models extracted from these calculations both show that two tetrahedral sites for the Li ions need to be considered in the T\#2 structure for qualitative agreement with experiment to be obtained. Only when both tetrahedral sites in T\#2 are considered is the experimentally observed two-phase O2/T\#2 region predicted. This indicates that this structural phase transformation is induced by enhanced configurational entropy in the T\#2 phase and not by a metal-insulator transition as was previously proposed. We also predict that two ordered compounds are stable at room temperature: Li1/4CoO2 in the O2 structure and Li1/3CoO2 in the O6 structure. We show that the formation of the O6 phase is not related to Li staging.},
  file = {/Users/shyue/Zotero/storage/U8JTID54/2003 - Carlier, Delmas, Ceder - Chem. Mater.pdf},
  journal = {Chem. Mater.}
}

@article{carlierP2NaCoMn2011,
  title = {The {{P2}}-{{Na}}(2/3){{Co}}(2/3){{Mn}}(1/3){{O2}} Phase: Structure, Physical Properties and Electrochemical Behavior as Positive Electrode in Sodium Battery.},
  author = {Carlier, D and Cheng, J H and Berthelot, R and Guignard, M and Yoncheva, M and Stoyanova, R and Hwang, B J and Delmas, C},
  year = {2011},
  month = sep,
  volume = {40},
  pages = {9306--12},
  issn = {1477-9234},
  abstract = {Manganese substituted sodium cobaltate, Na(2/3)Co(2/3)Mn(1/3)O(2), with a layered hexagonal structure (P2-type) was obtained by a co-precipitation method followed by a heat treatment at 950 \textdegree C. Powder X-ray diffraction analysis revealed that the phase is pure in the absence of long-range ordering of Co and Mn ions in the slab or Na(+) and vacancy in the interslab space. The oxidation states of the transition metal ions were studied by magnetic susceptibility measurements, electron paramagnetic resonance (ESR) and (23)Na magic angle spinning nuclear magnetic resonance (MAS NMR) spectroscopy. The charge compensation is achieved by the stabilization of low-spin Co(3+) and Mn(4+) ions. The capability of Na(2/3)Co(2/3)Mn(1/3)O(2) to intercalate and deintercalate Na(+) reversibly was tested in electrochemical sodium cells. It appears that the P2 structure is maintained during cycling, the cell parameter evolution versus the sodium amount is given. From the features of the cycling curve the formation of an ordered phase for the Na(0.5)Co(2/3)Mn(1/3)O(2) composition is expected.},
  journal = {Dalton transactions (Cambridge, England : 2003)},
  language = {en},
  number = {36}
}

@article{carlierSodiumIonMobility2009,
  title = {Sodium Ion Mobility in {{Na}}(x){{CoO2}} (0.6 \textbackslash textless x \textbackslash textless 0.75) Cobaltites Studied by {{23Na MAS NMR}}.},
  author = {Carlier, Dany and Blangero, Maxime and M{\'e}n{\'e}trier, Michel and Pollet, Micha{\"e}l and Doumerc, Jean-Pierre and Delmas, Claude},
  year = {2009},
  month = aug,
  volume = {48},
  pages = {7018--7025},
  issn = {1520-510X},
  doi = {10.1021/ic900026c},
  abstract = {Various P2 and P'3-Na(x)CoO(2) phases, with x ranging approximately from 0.6 to 0.75, have been studied by variable-temperature (23)Na magic angle spinning (MAS) NMR. Signal modification versus temperature plots clearly show that Na(+) ions are not totally mobile at room temperature on the NMR time scale. As the temperature increases, the line shape change of the (23)Na MAS NMR signal differs for the P2 and P'3 stackings and is interpreted by the differences of Na(+) ion sites and of sodium diffusion pathways in the two structures.},
  file = {/Users/shyue/Zotero/storage/ZEYXM6G4/2009 - Carlier et al. - Inorganic chemistry.pdf},
  journal = {Inorganic chemistry},
  number = {15},
  pmid = {19419150}
}

@article{carrAcceleratingSearchGlobal2016,
  title = {Accelerating the Search for Global Minima on Potential Energy Surfaces Using Machine Learning},
  author = {Carr, S. F. and Garnett, R. and Lo, C. S.},
  year = {2016},
  volume = {145},
  pages = {154106},
  issn = {0021-9606},
  doi = {10.1063/1.4964671},
  abstract = {Controlling molecule-surface interactions is key for chemical applications ranging from catalysis to gas sensing. We present a framework for accelerating the search for the global minimum on potential surfaces, corresponding to stable adsorbate-surface structures. We present a technique using Bayesian inference that enables us to predict converged density functional theory potential energies with fewer self-consistent field iterations. We then discuss how this technique fits in with the Bayesian Active Site Calculator, which applies Bayesian optimization to the problem. We demonstrate the performance of our framework using a hematite (Fe 2 O 3 ) surface and present the adsorption sites found by our global optimization method for various simple hydrocarbons on the rutile TiO 2 (110) surface.},
  file = {/Users/shyue/Zotero/storage/8DIAJMSH/2016 - Carr, Garnett, Lo - The Journal of Chemical Physics.pdf},
  journal = {The Journal of Chemical Physics},
  number = {15},
  pmid = {27782478}
}

@article{carrasquillaMachineLearningPhases2017,
  title = {Machine Learning Phases of Matter},
  author = {Carrasquilla, Juan and Melko, Roger G.},
  year = {2017},
  month = may,
  volume = {13},
  pages = {431--434},
  issn = {1745-2473, 1745-2481},
  doi = {10.1038/nphys4035},
  file = {/Users/shyue/Zotero/storage/KA3D6NFH/Carrasquilla and Melko - 2017 - Machine learning phases of matter.pdf},
  journal = {Nature Physics},
  language = {en},
  number = {5}
}

@article{carterActivationAtlas2019,
  title = {Activation {{Atlas}}},
  author = {Carter, Shan and Armstrong, Zan and Schubert, Ludwig and Johnson, Ian and Olah, Chris},
  year = {2019},
  month = mar,
  volume = {4},
  pages = {e15},
  issn = {2476-0757},
  doi = {10.23915/distill.00015},
  abstract = {By using feature inversion to visualize millions of activations from an image classification network, we create an explorable activation atlas of features the network has learned and what concepts it typically represents.},
  file = {/Users/shyue/Zotero/storage/JD5M3PLV/activation-atlas.html},
  journal = {Distill},
  language = {en},
  number = {3}
}

@article{cartwrightCrystalsDialecticMaterials2012,
  title = {Beyond Crystals: The Dialectic of Materials and Information},
  shorttitle = {Beyond Crystals},
  author = {Cartwright, Julyan H. E. and Mackay, Alan L.},
  year = {2012},
  month = jun,
  volume = {370},
  pages = {2807--2822},
  issn = {1364-503X, 1471-2962},
  doi = {10.1098/rsta.2012.0106},
  file = {/Users/shyue/Zotero/storage/DQNJMM43/Cartwright and Mackay - 2012 - Beyond crystals the dialectic of materials and in.pdf},
  journal = {Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences},
  language = {en},
  number = {1969}
}

@article{carUnifiedApproachMolecular1985,
  title = {Unified Approach for Molecular Dynamics and Density-Functional Theory},
  author = {Car, R. and Parrinello, M.},
  year = {1985},
  volume = {55},
  pages = {2471--2474},
  issn = {00319007},
  doi = {10.1103/PhysRevLett.55.2471},
  abstract = {We present a unified scheme that, by combining molecular dynamics and density-functional theory, profoundly extends the range of both concepts. Our approach extends molecular dynamics beyond the usual pair-potential approximation, thereby making possible the simulation of both covalently bonded and metallic systems. In addition it permits the application of density-functional theory to much larger systems than previously feasible. The new technique is demonstrated by the calculation of some static and dynamic properties of crystalline silicon within a self-consistent pseudopotential framework.},
  file = {/Users/shyue/Zotero/storage/2MAZZS8Q/1985 - Car, Parrinello - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {22},
  pmid = {10032153}
}

@article{castelliAccurateEfficientBandgap2014,
  title = {Accurate and {{Efficient Bandgap Calculations}} for {{Screening Studies}} of {{New Materials}}},
  author = {Castelli, Ivano E and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S and Jain, Anubhav and Persson, Kristin A and Ceder, Gerbrand and Jacobsen, Karsten W},
  year = {2014},
  journal = {in submission}
}

@article{castelliComputationalScreeningPerovskite2012,
  title = {Computational Screening of Perovskite Metal Oxides for Optimal Solar Light Capture},
  author = {Castelli, Ivano E. and Olsen, Thomas and Datta, Soumendu and Landis, David D. and Dahl, S{\o}ren and Thygesen, Kristian S. and Jacobsen, Karsten W.},
  year = {2012},
  volume = {5},
  pages = {5814},
  issn = {1754-5692},
  doi = {10.1039/c1ee02717d},
  abstract = {One of the possible solutions to the world's rapidly increasing energy demand is the development of new photoelectrochemical cells with improved light absorption. This requires development of semiconductor materials which have appropriate bandgaps to absorb a large part of the solar spectrum at the same time as being stable in aqueous environments. Here we demonstrate an efficient, computational screening of relevant oxide and oxynitride materials based on electronic structure calculations resulting in the reduction of a vast space of 5400 different materials to only 15 promising candidates. The screening is based on an efficient and reliable way of calculating semiconductor band gaps. The outcome of the screening includes all already known successful materials of the types investigated plus some new ones which warrant further experimental investigation.},
  journal = {Energy \& Environmental Science},
  number = {2}
}

@article{castnerSpotlightIonicLiquids2010,
  title = {Spotlight on Ionic Liquids.},
  author = {Castner, Edward W and Wishart, James F},
  year = {2010},
  month = mar,
  volume = {132},
  pages = {120901},
  issn = {1089-7690},
  doi = {10.1063/1.3373178},
  abstract = {Ionic liquids are an emerging class of materials with a diverse and extraordinary set of properties. Understanding the origins of these properties and how they can be controlled by design to serve valuable practical applications presents a wide array of challenges and opportunities to the chemical physics and physical chemistry community. We highlight here some of the significant progress already made and future research directions in this exciting area.},
  file = {/Users/shyue/Zotero/storage/T689J3W4/2010 - Castner, Wishart - Journal of Chemical Physics.pdf},
  journal = {Journal of Chemical Physics},
  language = {en},
  number = {12},
  pmid = {20370103}
}

@article{cattiFirstPrinciplesModelingLithium2007,
  title = {First-{{Principles Modeling}} of {{Lithium Ordering}} in the {{LLTO}} ({{Li}} x {{La}} 2/3 - x /3 {{TiO}} 3 ) {{Superionic Conductor}}},
  author = {Catti, Michele},
  year = {2007},
  month = aug,
  volume = {19},
  pages = {3963--3972},
  issn = {0897-4756},
  file = {/Users/shyue/Zotero/storage/97ZFDZPI/2007 - Catti - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  language = {en},
  number = {16}
}

@article{cavaCrystalStructuresLithiumInserted1984,
  title = {The {{Crystal Structures}} of the {{Lithium}}-{{Inserted Metal Oxides Li0}}.{{5TiO2 Anatase}}, {{LiTi2O4 Spinel}}, and {{Li2Ti2O4}}},
  author = {Cava, R. J. and Murphy, D. W. and Zahurak, S. and Santoro, A. and Roth, R. S.},
  year = {1984},
  month = jun,
  volume = {53},
  pages = {64--75},
  issn = {00224596},
  doi = {10.1016/0022-4596(84)90228-7},
  file = {/Users/shyue/Zotero/storage/Z9E5PD6S/1984 - Cava et al. - Journal of Solid State Chemistry.pdf},
  journal = {Journal of Solid State Chemistry},
  number = {1}
}

@article{cavourasLightEmissionEfficiency2005,
  title = {Light Emission Efficiency and Imaging Performance of {{Y3Al5O12}}: {{Ce}} ({{YAG}}: {{Ce}}) Powder Screens under Diagnostic Radiology Conditions},
  author = {Cavouras, D. and Kandarakis, I. and Nikolopoulos, D. and Kalatzis, I. and Kagadis, G. and Kalivas, N. and Episkopakis, A. and Linardatos, D. and Roussou, M. and Nirgianaki, E. and Margetis, D. and Valais, I. and Sianoudis, I. and Kourkoutas, K. and Dimitropoulos, N. and Louizi, A. and Nomicos, C. and Panayiotakis, G.},
  year = {2005},
  month = jun,
  volume = {80},
  pages = {923--933},
  issn = {0946-2171},
  doi = {10.1007/s00340-005-1791-8},
  journal = {Applied Physics B},
  number = {7}
}

@article{cederApplicationFirstprinciplesCalculations1997,
  title = {Application of First-Principles Calculations to the Design of Rechargeable {{Li}}-Batteries},
  author = {Ceder, Gerbrand and Aydinol, MK and Kohan, AF},
  year = {1997},
  volume = {8},
  pages = {161--169},
  issn = {0304-3843},
  file = {/Users/shyue/Zotero/storage/AZFHNGCF/1997 - Ceder, Aydinol, Kohan - Computational Materials Science.pdf},
  journal = {Computational Materials Science}
}

@article{cederBatteryMaterialsUltrafast2009,
  title = {Battery Materials for Ultrafast Charging and Discharging},
  author = {Ceder, Gerbrand and Kang, B},
  year = {2009},
  volume = {458},
  pages = {190--193},
  doi = {10.1038/nature07853},
  file = {/Users/shyue/Zotero/storage/BW2SZDM2/2009 - Ceder, Kang - Nature.pdf;/Users/shyue/Zotero/storage/JPN8C2EC/2009 - Ceder, Kang - Nature(2).pdf},
  journal = {Nature},
  number = {March}
}

@article{cederElectrochemicalStabilityLithiummetal1998,
  title = {The Electrochemical Stability of Lithium-Metal Oxides against Metal Reduction},
  author = {Ceder, Gerbrand and Aydinol, MK},
  year = {1998},
  month = jun,
  volume = {109},
  pages = {151--157},
  issn = {01672738},
  doi = {10.1016/S0167-2738(98)00090-3},
  file = {/Users/shyue/Zotero/storage/Y6GISBGH/1998 - Ceder, Aydinol - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {first-principles calculation,intercalation,lithium batteries},
  number = {1-2}
}

@article{cederFirstPrinciplesCalculationPhase1998,
  title = {The {{First}}-{{Principles Calculation}} of {{Phase Stability}} and {{Thermodynamic Properties}}},
  author = {Ceder, Gerbrand},
  year = {1998},
  month = apr,
  volume = {112},
  issn = {1520-6106},
  doi = {10.1021/jp710880x},
  abstract = {Geometry optimization, singlet-triplet energy gap, and electronic absorption spectra calculation of complexes formed by Mg ion and porphyrin, porphyrazin, chlorine, bacteriochlorine, texaphyrin, phthalocyanine, naphthalocyanine, and anthracocyanine ligands have been carried out to elucidate their potentiality as photosensitizers in photodynamic therapy (PDT). The study has been performed employing the density functional theory (DFT) and its time-dependent approach (TDDFT) in conjunction with the PBE0 exchange-correlation functional and extended TZVP all-electron basis sets. The solvent effects have been evaluated throughout the polarizable continuum model (PCM). Results show that, following the properties requirement for the drugs used in PDT, the Mg-Tex and Mg-Pc complexes are reliable candidates for their use as photosensitizers in this medical therapy.},
  file = {/Users/shyue/Zotero/storage/SVZWNBUL/1998 - Ceder - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  keywords = {Chemical,Ligands,Magnesium,Magnesium: chemistry,Metalloporphyrins,Metalloporphyrins: chemistry,Models,Molecular Structure,Photochemistry,Photosensitizing Agents,Photosensitizing Agents: chemistry,Porphyrins,Porphyrins: chemistry,Quantum Theory,Solvents,Solvents: chemistry,Time Factors},
  number = {13},
  pmid = {18324806}
}

@article{cederIdenticationCathodeMaterials1998,
  title = {Identication of Cathode Materials for Lithium Batteries Guided by First-Principles Calculations},
  author = {Ceder, Gerbrand and Chiang, Y-M and Sadoway, DR and Aydinol, MK and Jang, Y-I and Huang, B},
  year = {1998},
  month = nov,
  volume = {392},
  pages = {694--696},
  issn = {1476-1122},
  file = {/Users/shyue/Zotero/storage/SK7IPM38/1998 - Ceder et al. - Nature.pdf},
  journal = {Nature}
}

@article{cederLayeredtoSpinelPhaseTransition2001,
  title = {Layered-to-{{Spinel Phase Transition}} in {{Li}}[Sub x]{{MnO}}[Sub 2]},
  author = {Ceder, Gerbrand and Reed, J. and Van Der Ven, A.},
  year = {2001},
  volume = {4},
  pages = {A78},
  issn = {10990062},
  doi = {10.1149/1.1368896},
  file = {/Users/shyue/Zotero/storage/R6Q9APMR/2001 - Ceder, Reed, Van Der Ven - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {6}
}

@article{cederOpportunitiesChallengesFirstprinciples2010,
  title = {Opportunities and Challenges for First-Principles Materials Design and Applications to {{Li}} Battery Materials},
  author = {Ceder, Gerbrand},
  year = {2010},
  volume = {35},
  pages = {693--702},
  file = {/Users/shyue/Zotero/storage/W8KCGNHF/2010 - Ceder - MRS Bulletin.pdf},
  journal = {MRS Bulletin},
  number = {September}
}

@book{cederPhaseDiagramsLithium1999,
  title = {Phase Diagrams of Lithium Transition Metal Oxides: First Principles Investigations},
  author = {Ceder, Gerbrand and Van Der Ven, Anton},
  year = {1999},
  volume = {45},
  file = {/Users/shyue/Zotero/storage/6YCQ932W/1999 - Ceder, Van Der Ven - Electrochimica Acta.pdf;/Users/shyue/Zotero/storage/X3HLR9KT/1999 - Ceder, Van Der Ven - Electrochimica Acta(2).pdf}
}

@article{cederPredictingPropertiesScratch1998,
  title = {Predicting {{Properties}} from {{Scratch}}},
  author = {Ceder, Gerbrand},
  year = {1998},
  month = oct,
  volume = {280},
  pages = {1099},
  issn = {09270256},
  file = {/Users/shyue/Zotero/storage/53IXTJE2/1998 - Ceder - Computational Materials Science.pdf},
  journal = {Computational Materials Science}
}

@article{cederPredictiveModelingDesign2018,
  title = {Predictive Modeling and Design Rules for Solid Electrolytes},
  author = {Ceder, Gerbrand and Ong, Shyue Ping and Wang, Yan},
  year = {2018},
  month = oct,
  volume = {43},
  pages = {746--751},
  issn = {0883-7694},
  doi = {10.1557/mrs.2018.210},
  abstract = {All-solid-state batteries utilizing a ceramic instead of an organic liquid as an electrolyte have the potential to be safer and more energy dense than traditional rechargeable lithium-ion batteries. This emergent energy-storage technology, however, is still critically limited by the performance of the solid electrolyte and its interface with electrodes. Here, we present a review of recent efforts in predictive modeling and materials design for lithium and sodium solid electrolytes using advanced computational approaches. These approaches have enabled the efficient design and discovery of new functional materials with desired properties, such as high alkali ionic conductivity, good phase and electrochemical stability, and low cost, accelerating the development of all-solid-state alkali batteries.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/UMSVETVK/2018 - Ceder, Ong, Wang - MRS Bulletin.pdf},
  journal = {MRS Bulletin},
  number = {10}
}

@article{cederRechargingLithiumBattery2012,
  title = {Recharging Lithium Battery Research with First-Principles Methods},
  author = {Ceder, Gerbrand and Hautier, Geoffroy and Jain, Anubhav and Ong, Shyue Ping},
  year = {2012},
  month = feb,
  volume = {37},
  pages = {b1--b2},
  issn = {0883-7694},
  doi = {10.1557/mrs.2011.31},
  abstract = {Energy storage is a critical hurdle to the success of many clean energy technologies. Batteries with high energy density, good safety, and low cost can enable more effi cient vehicles with electrifi ed drive trains, such as hybrid electric vehicles, electric vehicles, and plug-in hybrid electric vehicles. They can also provide energy storage for intermittent energy sources, such as wind and solar. Today, and for the foreseeable future, rechargeable lithium batteries deliver the highest energy per unit weight or volume at reasonable cost. Many of the important properties of battery materials can be calculated with fi rst-principles methods, making lithium batteries fertile ground for computational materials design. In this article, we review the successes and opportunities in using fi rst-principles computations in the battery fi eld. We also highlight some technical challenges facing the accurate modeling of battery materials.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/3PVQE2R3/2012 - Ceder et al. - MRS Bulletin.pdf},
  journal = {MRS Bulletin},
  number = {02}
}

@article{cederStuffDreams2013,
  title = {The {{Stuff}} of {{Dreams}}},
  author = {Ceder, Gerbrand and Persson, Kristin},
  year = {2013},
  month = nov,
  volume = {309},
  pages = {36--40},
  issn = {0036-8733},
  doi = {10.1038/scientificamerican1213-36},
  journal = {Scientific American},
  number = {6}
}

@article{ceperleyGroundStateElectron1980,
  title = {Ground State of the Electron Gas by a Stochastic Method},
  author = {Ceperley, D. M. and Alder, B. J.},
  year = {1980},
  volume = {45},
  pages = {566--569},
  issn = {00319007},
  doi = {10.1103/PhysRevLett.45.566},
  abstract = {An exact stochastic simulation of the Schroedinger equation for charged bosons and fermions has been used to calculate the correlation energies, to locate the transitions to their respective crystal phases at zero temperature within 10\%, and to establish the stability at intermediate densities of a ferromagnetic fluid of electrons.},
  file = {/Users/shyue/Zotero/storage/IQENSA8E/1980 - Ceperley, Alder - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {7}
}

@article{chabrouxMechanismIonicConduction1996,
  title = {Mechanism of Ionic Conduction and Electrochemical Intercalation of Lithium into the Perovskite Lanthanum Lithium Titanate},
  author = {Chabroux, Vincent and Barelle, Caroline and Favier, Daniel},
  year = {1996},
  month = nov,
  volume = {91},
  pages = {21--31},
  issn = {1065-8483},
  abstract = {The present work is focused on the aerodynamic study of different parameters including both the posture of cyclist's upper limbs and the saddle position in Time Trial (TT) stages. The aerodynamic influence of a TT helmet large visor is also quantified as a function of the helmet inclination. Experiments conducted in a wind-tunnel on nine professional cyclists provided drag force and frontal area measurements to determine the drag force coefficient. Data statistical analysis clearly shows that the hands positioning on shifters and the elbows joined together are significantly reducing the cyclist drag force. Concerning the saddle position, the drag force is shown to be significantly increased (about 3\%) when the saddle is raised. The usual helmet inclination appears to be the inclination value minimizing the drag force. Moreover, the addition of a large visor on the helmet is shown to provide a drag coefficient reduction as a function of the helmet inclination. Present results indicate that variations in the TT cyclist posture, the saddle position and the helmet visor can produce a significant gain in time (up to 2.2\%) during stages.},
  file = {/Users/shyue/Zotero/storage/5HZ5P54K/1996 - Chabroux, Barelle, Favier - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {intercalation,ionic conductivity,lithium,perovskite structure},
  pmid = {22084053}
}

@article{chachiyoCommunicationSimpleAccurate2016,
  title = {Communication: {{Simple}} and Accurate Uniform Electron Gas Correlation Energy for the Full Range of Densities},
  author = {Chachiyo, Teepanis},
  year = {2016},
  month = jul,
  volume = {145},
  pages = {021101},
  issn = {0021-9606},
  doi = {10.1063/1.4958669},
  file = {/Users/shyue/Zotero/storage/JG533XVI/2016 - Chachiyo - The Journal of Chemical Physics.pdf},
  journal = {The Journal of Chemical Physics},
  number = {2},
  pmid = {27421388}
}

@article{chadiEnergeticsDXcenterFormation1989,
  title = {Energetics of {{DX}}-Center Formation in {{GaAs}} and {{Al}} x {{Ga}} 1-x {{As}} Alloys},
  author = {Chadi, Dj and Chang, Kj},
  year = {1989},
  volume = {39},
  pages = {63--74},
  issn = {1550-235X},
  abstract = {The energetics of the shallow-deep transition of donor states in AlxGa1-xAs alloys and the problem of Fermi-level pinning by DX centers in highly doped GaAs are examined via simple theoretical models and ab initio self-consistent pseudopotential total-energy calculations. The atomic displacements responsible for the formation of DX centers in Si- and S-doped GaAs are determined. Defect formation is found to be accompanied by a large bond-rupturing lattice distortion. The results of our pseudopotential calculations indicate that DX is a highly localized and negatively charged defect center. The atomic structure for DX is shown to provide a satisfactory explanation for the large Stokes shift between its optical and thermal ionization energies. An important conclusion of our study is that DX centers are an unavoidable feature of substitutional dopants and that the formation of these defects may be suppressed via the introduction of interstitial donors which are unlikely to undergo similar structural transformations. This implies that the normal doping procedure which relies on group-IV and -VI substitutional impurities needs to be modified. Possible choices for interstitial dopants from group-III and -V elements are examined.},
  file = {/Users/shyue/Zotero/storage/LKDLMDGA/1989 - Chadi, Chang - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {14}
}

@article{chandrasekaranStructuralElectronicProperties2017,
  title = {Structural and Electronic Properties of Solid-State ({{LiMPO4}}{$\mid\gamma$}-{{Li3PO4}})[010] Electrochemical Interface ({{M}}={{Fe}} and {{Co}})},
  author = {Chandrasekaran, S Selva and Murugan, P.},
  year = {2017},
  issn = {01694332},
  doi = {10.1016/j.apsusc.2017.02.176},
  file = {/Users/shyue/Zotero/storage/CI3HYG2A/2017 - Chandrasekaran, Murugan - Applied Surface Science.pdf},
  journal = {Applied Surface Science}
}

@article{chandrossUltimateStrengthMetals2020,
  title = {Ultimate {{Strength}} of {{Metals}}},
  author = {Chandross, Michael and Argibay, Nicolas},
  year = {2020},
  month = mar,
  volume = {124},
  pages = {125501},
  issn = {0031-9007, 1079-7114},
  doi = {10.1103/PhysRevLett.124.125501},
  file = {/Users/shyue/Zotero/storage/DUF6W5R5/Chandross and Argibay - 2020 - Ultimate Strength of Metals.pdf},
  journal = {Physical Review Letters},
  language = {en},
  number = {12}
}

@article{chanEfficientBandGap2010,
  title = {Efficient {{Band Gap Prediction}} for {{Solids}}},
  author = {Chan, M. and Ceder, Gerbrand},
  year = {2010},
  month = nov,
  volume = {105},
  pages = {196403},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.105.196403},
  abstract = {An efficient method for the prediction of fundamental band gaps in solids using density functional theory (DFT) is proposed. Generalizing the Delta self-consistent-field (SCF) method to infinite solids, the -sol method is based on total-energy differences and derived from dielectric screening properties of electrons. Using local and semilocal exchange-correlation functionals (local density and generalized gradient approximations), we demonstrate a 70\% reduction of mean absolute errors compared to Kohn- Sham gaps on over 100 compounds with experimental gaps of 0.5\textendash 4 eV, at computational costs similar to typical DFT calculations.},
  file = {/Users/shyue/Zotero/storage/N2MRE7PI/2010 - Chan, Ceder - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {19}
}

@article{changStudyDynamicsStructural2008,
  title = {Study on Dynamics of Structural Transformation during Charge/Discharge of {{LiFePO4}} Cathode},
  author = {Chang, Hao-Hsun and Chang, Chun-Chih and Wu, Hung-Chun and Yang, Mo-Hua and Sheu, Hwo-Shuenn and Wu, Nae-Lih},
  year = {2008},
  volume = {10},
  pages = {335--339},
  issn = {13882481},
  doi = {10.1016/j.elecom.2007.12.024},
  abstract = {Structural transformation taking place during charge/discharge of the LiFePO4 electrode in an organic Li-ion electrolyte has been studied by in situ synchrotron X-ray diffraction (XRD) concurrently with electrochemical analysis. The data reveal complex structural transformation patterns which result from significantly delayed structural transformation, even at low to moderate current rates (C/10 similar to 1 C). The extent of the deviation is affected by charge/discharge conditions as well as history, and strong deviation appears detrimental to electrode cycle life. Furthermore, the two-phase characteristic of the Li+ insertion/extraction reactions is found to persist even within one metastable crystal structure. The result suggests the presence of domain structures that are probably caused by the strong electron/ion site coulombic interaction as previously suggested. (c) 2007 Elsevier B.V. All rights reserved.},
  file = {/Users/shyue/Zotero/storage/4AE73MJE/2008 - Chang et al. - Electrochemistry Communications.pdf},
  journal = {Electrochemistry Communications},
  keywords = {BATTERIES,CAPACITY,cathode,Li-ion secondary battery,LiFePO4,LIXFEPO4,structural transformation,synchrotron X-ray diffraction,SYSTEM,TEMPERATURE},
  number = {2}
}

@article{chanHighperformanceLithiumBattery2008,
  title = {High-Performance Lithium Battery Anodes Using Silicon Nanowires.},
  author = {Chan, Candace K and Peng, Hailin and Liu, Gao and McIlwrath, Kevin and Zhang, Xiao Feng and a Huggins, Robert and Cui, Yi},
  year = {2008},
  month = jan,
  volume = {3},
  pages = {31--5},
  issn = {1748-3395},
  doi = {10.1038/nnano.2007.411},
  abstract = {There is great interest in developing rechargeable lithium batteries with higher energy capacity and longer cycle life for applications in portable electronic devices, electric vehicles and implantable medical devices. Silicon is an attractive anode material for lithium batteries because it has a low discharge potential and the highest known theoretical charge capacity (4,200 mAh g(-1); ref. 2). Although this is more than ten times higher than existing graphite anodes and much larger than various nitride and oxide materials, silicon anodes have limited applications because silicon's volume changes by 400\% upon insertion and extraction of lithium which results in pulverization and capacity fading. Here, we show that silicon nanowire battery electrodes circumvent these issues as they can accommodate large strain without pulverization, provide good electronic contact and conduction, and display short lithium insertion distances. We achieved the theoretical charge capacity for silicon anodes and maintained a discharge capacity close to 75\% of this maximum, with little fading during cycling.},
  file = {/Users/shyue/Zotero/storage/3IB9Z6KC/2008 - Chan et al. - Nature nanotechnology.pdf},
  journal = {Nature nanotechnology},
  keywords = {Electric Power Supplies,Electrodes,Energy Transfer,Equipment Design,Equipment Failure Analysis,Lithium,Lithium: chemistry,Microelectrodes,Nanotechnology,Nanotechnology: instrumentation,Nanotubes,Nanotubes: chemistry,Nanotubes: ultrastructure,Silicon,Silicon: chemistry},
  number = {1},
  pmid = {18654447}
}

@article{chanStructureLithiumPeroxide2011,
  title = {Structure of {{Lithium Peroxide}}},
  author = {Chan, Maria K Y and Shirley, Eric L and Karan, Naba K and Balasubramanian, Mahalingam and Ren, Yang and Greeley, Jeffrey P and Fister, Timothy T},
  year = {2011},
  month = sep,
  pages = {2483--2486},
  issn = {1948-7185},
  doi = {10.1021/jz201072b},
  abstract = {The reliable identification of lithium oxides species, especially lithium peroxide (Li2O2), is of vital importance to the study of Li-air batteries. Previous x-ray diffraction studies of Li2O2 resulted in the proposal of two disparate structures by F\'eher and F\"oppl. In this Letter, we assess these competing Li2O2 structures using a combination of the following x-ray and first-principles techniques: (i) high energy xray diffraction (XRD); (ii) comparisons of the measured non-resonant inelastic x-ray scattering (NIXS) spectra with those computed from first principles using the Bethe-Salpeter equation (BSE); and (iii) comparison of thermochemistry data with the formation enthalpies obtained from density functional theory (DFT) calculations using a hybrid functional. All three approaches result in the identification of F\"oppl's proposal as the more appropriate structure for Li2O2. The measured and computed spectra and data presented in this Letter are useful as benchmarks for future characterization of Li2O2.},
  file = {/Users/shyue/Zotero/storage/7HHTUIPY/2011 - Chan et al. - The Journal of Physical Chemistry Letters.pdf},
  journal = {The Journal of Physical Chemistry Letters}
}

@article{charlesStructuralDiversityAnion2018,
  title = {Structural {{Diversity}} from {{Anion Order}} in {{Heteroanionic Materials}}},
  author = {Charles, Nenian and Saballos, Richard J. and Rondinelli, James M.},
  year = {2018},
  month = may,
  pages = {acs.chemmater.8b01336},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.8b01336},
  abstract = {Heteroanionic materials leverage the advantages offered by two different anions coordinating the same or different cations to realize unanticipated or enhanced electronic, optical, and magnetic responses. Beyond chemical variations offered by the anions, the ability to control the anion order present within a single transition metal polyhedron via anionsublattice engineering offers a potentially transformative strategy in tuning material properties. The set of design rules for realizing and controlling anion order, however, are incomplete, which is due in part to the limited anion-ordered diversity in known structures. This aspect makes formulating such principles from experiment alone challenging. Here, we demonstrate how computational methods at multiple levels of theory are effective at investigating the anion site order dependencies in heteroanionic materials, HAMs, and enable the construction of crystalchemistry principles. Our approach relies on a database of anion ordered structure variants in which we manipulate the lattice degrees of freedom through the incorporation of structural distortions. Structure-property relationships and anion-order descriptors are data mined from group theoretical techniques and density functional theory calculations. Using our combined computational scheme, we uncover a hybrid improper mechanism to stabilize polar phases, propose the chemical link between local and long ranger anion order, and detail the sequence of order-disorder/displacive transitions observed experimentally in the oxyfluoride Na 3 MoO 3 F 3 . Our method is scalable and transferable to many heteroanionic chemistries and crystal families, facilitating the construction of heteroanionic materials design principles.},
  file = {/Users/shyue/Zotero/storage/KPD8N3KY/2018 - Charles, Saballos, Rondinelli - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@book{chaseNISTJANAFThermochemicalTables1998,
  title = {{{NIST}}-{{JANAF Thermochemical Tables}}, {{Vol}} 12},
  author = {Chase, M. W.},
  year = {1998},
  publisher = {{American Chemical Society}},
  address = {{New Tork}}
}

@article{chaudhryFirstprinciplesStudyLuminescence2014,
  title = {First-Principles Study of Luminescence in {{Eu2}}+-Doped Inorganic Scintillators},
  author = {Chaudhry, A and Boutchko, R and Chourou, S and Zhang, G and {Gr{\o}nbech-Jensen}, N. and Canning, A},
  year = {2014},
  month = apr,
  volume = {89},
  pages = {155105},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.89.155105},
  abstract = {Luminescence in Eu\$\^\{2+\}\$ activated materials corresponds to a transition from an excited state where the lowest Eu 5\$d\$ level is filled with one electron (often called the (Eu\$\^\{2+\}\$)\$\^*\$ state) to the ground state with half-filled 4\$f\$ shell with seven electrons of the same spin. We have performed theoretical calculations based on Density Functional Theory to determine the ground state band structure of Eu-doped materials as well as study the (Eu\$\^\{2+\}\$)\$\^*\$ excited state. Calculations were performed on Eu doped materials, experimentally known to be either scintillators or non-scintillators, in order to relate theoretically calculable parameters to experimentally observed properties. Applying criteria previously developed for Ce-doped systems (A.Canning, A. Chaudhry, R. Boutchko and N. Gr\$\textbackslash backslash\$o\{\}nbech-Jensen, Phys. Rev. B Vol.83, 125115 (2011)) to new Eu-doped materials we developed a list of candidate materials for new bright Eu activated scintillators. Ba\$\_2\$CsBr\$\_5\$:Eu is an example of a new bright scintillator from our candidate list that has been synthesized in microcrystalline powder form. As discussed in our previous paper on Ce-doped materials this approach was designed as a systematic high-throughput method to aid in the discovery of new bright scintillator materials by prioritization and down-selection on the large number of potential new materials.},
  file = {/Users/shyue/Zotero/storage/W976AWNW/2014 - Chaudhry et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {15}
}

@article{chenAccurateForceField2017,
  title = {Accurate Force Field for Molybdenum by Machine Learning Large Materials Data},
  author = {Chen, Chi and Deng, Zhi and Tran, Richard and Tang, Hanmei and Chu, Iek-Heng and Ong, Shyue Ping},
  year = {2017},
  month = sep,
  volume = {1},
  pages = {043603},
  issn = {2475-9953},
  doi = {10.1103/PhysRevMaterials.1.043603},
  abstract = {In this work, we present a highly accurate spectral neighbor analysis potential (SNAP) model for molybdenum (Mo) developed through the rigorous application of machine learning techniques on large materials data sets. Despite Mo's importance as a structural metal, existing force fields for Mo based on the embedded atom and modified embedded atom methods still do not provide satisfactory accuracy on many properties. We will show that by fitting to the energies, forces and stress tensors of a large density functional theory (DFT)-computed dataset on a diverse set of Mo structures, a Mo SNAP model can be developed that achieves close to DFT accuracy in the prediction of a broad range of properties, including energies, forces, stresses, elastic constants, melting point, phonon spectra, surface energies, grain boundary energies, etc. We will outline a systematic model development process, which includes a rigorous approach to structural selection based on principal component analysis, as well as a differential evolution algorithm for optimizing the hyperparameters in the model fitting so that both the model error and the property prediction error can be simultaneously lowered. We expect that this newly developed Mo SNAP model will find broad applications in large-scale, long-time scale simulations.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/YSXH3IN7/2017 - Chen et al. - Physical Review Materials(2).pdf},
  journal = {Physical Review Materials},
  keywords = {corresponding},
  number = {4}
}

@article{chenBiomassRenewableLixC6O62008,
  title = {From Biomass to a Renewable {{LixC6O6}} Organic Electrode for Sustainable {{Li}}-Ion Batteries.},
  author = {Chen, Haiyan and Armand, Michel and Demailly, Gilles and Dolhem, Franck and Poizot, Philippe and Tarascon, Jean-Marie},
  year = {2008},
  month = jan,
  volume = {1},
  pages = {348--55},
  issn = {1864-5631},
  doi = {10.1002/cssc.200700161},
  abstract = {Li-ion batteries presently operate on inorganic insertion compounds. The abundance and materials life-cycle costs of such batteries may present issues in the long term with foreseeable large-scale applications. To address the issue of sustainability of electrode materials, a radically different approach from the conventional route has been adopted to develop new organic electrode materials. The oxocarbon salt Li2C6O6 is synthesized through potentially low-cost processes free of toxic solvents and by enlisting the use of natural organic sources (CO2-harvesting entities). It contains carbonyl groups as redox centres and can electrochemically react with four Li ions per formula unit. Such battery processing comes close to both sustainable and green chemistry concepts, which are not currently present in Li-ion cell technology. The consideration of renewable resources in designing electrode materials could potentially enable the realization of green and sustainable batteries within the next decade.},
  file = {/Users/shyue/Zotero/storage/SYKM6GKX/2008 - Chen et al. - ChemSusChem.pdf},
  journal = {ChemSusChem},
  keywords = {Biomass,Conservation of Natural Resources,Costs and Cost Analysis,Electrodes,Equipment Reuse,Lithium,Lithium: chemistry,Organic Chemicals,Organic Chemicals: chemistry,Polymers,Polymers: chemistry},
  number = {4},
  pmid = {18605101}
}

@article{chenCarbonophosphatesNewFamily2012,
  title = {Carbonophosphates: {{A New Family}} of {{Cathode Materials}} for {{Li}}-{{Ion Batteries Identified Computationally}}},
  author = {Chen, Hailong and Hautier, Geoffroy and Jain, Anubhav and Moore, Charles and Kang, Byoungwoo and Doe, Robert and Wu, Lijun and Zhu, Yimei and Tang, Yuanzhi and Ceder, Gerbrand},
  year = {2012},
  month = jun,
  volume = {24},
  pages = {2009--2016},
  issn = {0897-4756},
  doi = {10.1021/cm203243x},
  abstract = {The tremendous growth of Li-ion batteries into a wide variety of applications is setting new requirements in terms of cost, energy density, safety, and power density. One route toward meeting these objectives consists in finding alternative chemistries to current cathode materials. In this Article, we describe a new class of materials discovered through a novel high-throughput ab initio computational approach and which can intercalate lithium reversibly. We report on the synthesis, characterization, and electrochemical testing of this novel lithium-carbonophosphate chemistry. This work demonstrates how the novel high-throughput computing approach can identify promising chemistries for next-generation cathode materials.},
  file = {/Users/shyue/Zotero/storage/NBKDJJ83/2012 - Chen et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {discovery,screening},
  number = {11}
}

@article{chenCationSizeMismatchTuningPhotoluminescence2012,
  title = {Cation-{{Size}}-{{Mismatch Tuning}} of {{Photoluminescence}} in {{Oxynitride Phosphors}}},
  author = {Chen, Wei-ting and Sheu, Hwo-shuenn and Liu, Ru-shi and Attfield, J. Paul},
  year = {2012},
  month = may,
  volume = {134},
  pages = {8022--8025},
  issn = {0002-7863},
  doi = {10.1021/ja301593z},
  file = {/Users/shyue/Zotero/storage/YGZB77PD/2012 - Chen et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {19}
}

@article{chenChallengesPerspectivesNASICONType2017,
  title = {Challenges and {{Perspectives}} for {{NASICON}}-{{Type Electrode Materials}} for {{Advanced Sodium}}-{{Ion Batteries}}},
  author = {Chen, Shuangqiang and Wu, Chao and Shen, Laifa and Zhu, Changbao and Huang, Yuanye and Xi, Kai and Maier, Joachim and Yu, Yan},
  year = {2017},
  month = jun,
  volume = {1700431},
  pages = {1700431},
  issn = {09359648},
  doi = {10.1002/adma.201700431},
  file = {/Users/shyue/Zotero/storage/AV8ASJT6/2017 - Chen et al. - Advanced Materials.pdf},
  journal = {Advanced Materials}
}

@article{chenChargingLiO22013,
  title = {Charging a {{Li}}\textendash{{O2}} Battery Using a Redox Mediator},
  author = {Chen, Yuhui and Freunberger, Stefan A and Peng, Zhangquan and Fontaine, Olivier and Bruce, Peter G},
  year = {2013},
  month = may,
  issn = {1755-4330},
  doi = {10.1038/nchem.1646},
  abstract = {The non-aqueous Li\textendash air (O2) battery is receiving intense interest because its theoretical specific energy exceeds that of Li-ion batteries. Recharging the Li\textendash O2 battery depends on oxidizing solid lithium peroxide (Li2O2), which is formed on discharge within the porous cathode. However, transporting charge between Li2O2 particles and the solid electrode surface is at best very difficult and leads to voltage polarization on charging, even at modest rates. This is a significant problem facing the non-aqueous Li\textendash O2 battery. Here we show that incorporation of a redox mediator, tetrathiafulvalene (TTF), enables recharging at rates that are impossible for the cell in the absence of the mediator. On charging, TTF is oxidized to TTF1 at the cathode surface; TTF1 in turn oxidizes the solid Li2O2, which results in the regeneration of TTF. The mediator acts as an electron\textendash hole transfer agent that permits efficient oxidation of solid Li2O2. The cell with the mediator demonstrated 100 charge/discharge cycles.},
  file = {/Users/shyue/Zotero/storage/ECQXZ4B9/2013 - Chen et al. - Nature Chemistry.pdf},
  journal = {Nature Chemistry},
  number = {May}
}

@article{chenControllableSelfinducedPassivation2014,
  title = {Controllable Self-Induced Passivation of Hybrid Lead Iodide Perovskites toward High Performance Solar Cells},
  author = {Chen, Qi and Zhou, Huanping and Song, Tze Bin and Luo, Song and Hong, Ziruo and Duan, Hsin Sheng and Dou, Letian and Liu, Yongsheng and Yang, Yang},
  year = {2014},
  volume = {14},
  pages = {4158--4163},
  issn = {15306992},
  doi = {10.1021/nl501838y},
  abstract = {To improve the performance of the polycrystalline thin film devices, it requires a delicate control of its grain structures. As one of the most promising candidates among current thin film photovoltaic techniques, the organic/nature and exhibit compositional/structural dependence in inorganic hybrid perovskites generally inherit polycrystalline regard to their optoelectronic properties. Here, we demonstrate a controllable passivation technique for perovskite films, which enables their compositional change, and allows substantial enhancement in corresponding device performance. By releasing the organic species during annealing, PbI2 phase is presented in perovskite grain boundaries and at the relevant interfaces. The consequent passivation effects and underlying mechanisms are investigated with complementary characterizations, including scanning electron microscopy (SEM), X-ray diffraction (XRD), time-resolved photoluminescence decay (TRPL), scanning Kelvin probe microscopy (SKPM), and ultraviolet photoemission spectroscopy (UPS). This controllable self-induced passivation technique represents an important step to understand the polycrystalline nature of hybrid perovskite thin films and contributes to the development of perovskite solar cells judiciously.},
  journal = {Nano Letters},
  number = {7},
  pmid = {24960309}
}

@article{chenCriticalReviewMachine2020,
  title = {A {{Critical Review}} of {{Machine Learning}} of {{Energy Materials}}},
  author = {Chen, Chi and Zuo, Yunxing and Ye, Weike and Li, Xiangguo and Deng, Zhi and Ong, Shyue Ping},
  year = {2020},
  month = jan,
  pages = {1903242},
  issn = {1614-6832, 1614-6840},
  doi = {10.1002/aenm.201903242},
  abstract = {Machine learning (ML) is rapidly revolutionizing many fields and is starting to change landscapes for physics and chemistry. With its ability to solve complex tasks autonomously, ML is being exploited as a radically new way to help find material correlations, understand materials chemistry, and accelerate the discovery of materials. Here, an in-depth review of the application of ML to energy materials, including rechargeable alkali-ion batteries, photovoltaics, catalysts, thermoelectrics, piezoelectrics, and superconductors, is presented. A conceptual framework is first provided for ML in materials science, with a broad overview of different ML techniques as well as best practices. This is followed by a critical discussion of how ML is applied in energy materials. This review is concluded with the perspectives on major challenges and opportunities in this exciting field.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/75HCUWAK/Chen et al. - 2020 - A Critical Review of Machine Learning of Energy Ma.pdf},
  journal = {Advanced Energy Materials},
  keywords = {corresponding},
  language = {en}
}

@article{chenDisorderedLithiumRichOxyfluoride2015,
  title = {Disordered {{Lithium}}-{{Rich Oxyfluoride}} as a {{Stable Host}} for {{Enhanced Li}} + {{Intercalation Storage}}},
  author = {Chen, Ruiyong and Ren, Shuhua and Knapp, Michael and Wang, Di and Witter, Raiker and Fichtner, Maximilian and Hahn, Horst},
  year = {2015},
  pages = {1--7},
  doi = {10.1002/aenm.201401814},
  file = {/Users/shyue/Zotero/storage/87KRQC86/2015 - Chen et al. - Advanced Energy Materials.pdf;/Users/shyue/Zotero/storage/LBE296EA/2015 - Chen et al. - Advanced Energy Materials(2).pdf},
  journal = {Advanced Energy Materials}
}

@article{chenDynamicsGlobularProtein2010,
  title = {Dynamics of a Globular Protein and Its Hydration Water Studied by Neutron Scattering and {{MD}} Simulations},
  author = {Chen, Sow-hsin and Lagi, Marco and Chu, Xiang-qiang and Zhang, Yang and Kim, Chansoo},
  year = {2010},
  volume = {24},
  pages = {1--24},
  doi = {10.3233/SPE-2010-0409},
  file = {/Users/shyue/Zotero/storage/26T3ZS2R/2010 - Chen et al. - Unknown.pdf}
}

@article{cheneyPredictionGlassformingCompositions2007,
  title = {Prediction of Glass-Forming Compositions Using Liquidus Temperature Calculations},
  author = {Cheney, Justin and Vecchio, Kenneth},
  year = {2007},
  month = dec,
  volume = {471},
  pages = {135--143},
  issn = {09215093},
  doi = {10.1016/j.msea.2007.02.120},
  abstract = {A predictive model for metallic glass compositional design was constructed based upon the calculated liquidus temperatures. Furthermore, a parameter, termed {$\alpha$}, was defined in order to quantify the relative depth of a eutectic in an alloy system. Large {$\alpha$} parameters signify higher glassforming ability. Comparisons of this theory and experimental results given in literature from varied sources and alloy types show that compositions containing relatively high {$\alpha$} values correspond to successfully produced bulk metallic glasses. Specifically, an {$\alpha$} parameter value in excess of 1 suggests a slight tendency for glass formation, while {$\alpha$} values greater than 1.5 suggest a very strong tendency. Thus, the {$\alpha$} parameter can serve as a tool for quantifying potential bulk metallic glass alloys in terms of limiting their requirement for rapid quenching. This technique is appropriate for both constituent element selection and composition optimization.},
  file = {/Users/shyue/Zotero/storage/RAAKSZRW/2007 - Cheney, Vecchio - Materials Science and Engineering A.pdf},
  journal = {Materials Science and Engineering: A},
  keywords = {alpha parameter,bulk amorphous alloys,deep eutectics,glass forming,liquidus},
  number = {1-2}
}

@article{chenFractalAtomiclevelPercolation2015,
  title = {Fractal Atomic-Level Percolation in Metallic Glasses},
  author = {Chen, David Z and Shi, Crystal Y and An, Qi and Zeng, Qiaoshi and Mao, Wendy L and Goddard, W. A. and Greer, J. R.},
  year = {2015},
  month = sep,
  volume = {349},
  pages = {1306--1310},
  issn = {0036-8075},
  doi = {10.1126/science.aab1233},
  file = {/Users/shyue/Zotero/storage/K4KYCZJS/2015 - Chen et al. - Science.pdf},
  journal = {Science},
  number = {6254}
}

@article{chengAcceleratingElectrolyteDiscovery2015,
  title = {Accelerating {{Electrolyte Discovery}} for {{Energy Storage}} with {{High}}-{{Throughput Screening}}},
  author = {Cheng, Lei and Assary, Rajeev S. and Qu, Xiaohui and Jain, Anubhav and Ong, Shyue Ping and Rajput, Nav Nidhi and Persson, Kristin and Curtiss, Larry A.},
  year = {2015},
  month = dec,
  volume = {6},
  pages = {283--291},
  issn = {1948-7185},
  doi = {10.1021/jz502319n},
  abstract = {Computational screening techniques have been found to be an effective alternative to the trial and error of experimentation for discovery of new materials. With increased interest in development of advanced electrical energy storage systems, it is essential to find new electrolytes that function effectively. This Perspective reviews various methods for screening electrolytes and then describes a hierarchical computational scheme to screen multiple properties of advanced electrical energy storage electrolytes using highthroughput quantum chemical calculations. The approach effectively down-selects a large pool of candidates based on successive property evaluation. As an example, results of screening are presented for redox potentials, solvation energies, and structural changes of {$\sim$}1400 organic molecules for nonaqueous redox flow batteries. Importantly, on the basis of high-throughput screening, in silico design of suitable candidate molecules for synthesis and electrochemical testing can be achieved. We anticipate that the computational approach described in this Perspective coupled with experimentation will have a significant role to play in the discovery of materials for future energy needs.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/M4Y668JN/2015 - Cheng et al. - The Journal of Physical Chemistry Letters.pdf},
  journal = {The Journal of Physical Chemistry Letters}
}

@article{chengCarbonsupportedManganeseOxide2010,
  title = {Carbon-Supported Manganese Oxide Nanocatalysts for Rechargeable Lithium\textendash Air Batteries},
  author = {Cheng, H. and Scott, K.},
  year = {2010},
  month = mar,
  volume = {195},
  pages = {1370--1374},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2009.09.030},
  file = {/Users/shyue/Zotero/storage/DYCG8JQC/2010 - Cheng, Scott - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {air battery,manganese oxide nanocatalysts,rechargeable lithium},
  number = {5}
}

@article{chengOriginHighElectrolyteelectrode2014,
  title = {The Origin of High Electrolyte-Electrode Interfacial Resistances in Lithium Cells Containing Garnet Type Solid Electrolytes},
  author = {Cheng, L and Crumlin, E J and Chen, W and Qiao, R and Hou, H and Franz Lux, S and Zorba, V and Russo, R and Kostecki, R and Liu, Z and Persson, K and Yang, W and Cabana, J and Richardson, T and Chen, G and Doeff, M},
  year = {2014},
  volume = {16},
  pages = {18294--18300},
  doi = {10.1039/c4cp02921f},
  journal = {Phys Chem Chem Phys},
  number = {34},
  pmid = {25057850}
}

@article{chenGraphNetworksUniversal2019,
  title = {Graph {{Networks}} as a {{Universal Machine Learning Framework}} for {{Molecules}} and {{Crystals}}},
  author = {Chen, Chi and Ye, Weike and Zuo, Yunxing and Zheng, Chen and Ong, Shyue Ping},
  year = {2019},
  month = may,
  volume = {31},
  pages = {3564--3572},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.9b01294},
  abstract = {Graph networks are a new machine learning (ML) paradigm that supports both relational reasoning and combinatorial generalization. Here, we develop universal MatErials Graph Network (MEGNet) models for accurate property prediction in both molecules and crystals. We demonstrate that the MEGNet models outperform prior ML models such as the SchNet in 11 out of 13 properties of the QM9 molecule data set. Similarly, we show that MEGNet models trained on {$\sim$}60 000 crystals in the Materials Project substantially outperform prior ML models in the prediction of the formation energies, band gaps, and elastic moduli of crystals, achieving better than density functional theory accuracy over a much larger data set. We present two new strategies to address data limitations common in materials science and chemistry. First, we demonstrate a physically intuitive approach to unify four separate molecular MEGNet models for the internal energy at 0 K and room temperature, enthalpy, and Gibbs free energy into a single free energy MEGNet model by incorporating the temperature, pressure, and entropy as global state inputs. Second, we show that the learned element embeddings in MEGNet models encode periodic chemical trends and can be transfer-learned from a property model trained on a larger data set (formation energies) to improve property models with smaller amounts of data (band gaps and elastic moduli).},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/LZWRVQ8B/Chen et al. - 2019 - Graph Networks as a Universal Machine Learning Fra.pdf},
  journal = {Chemistry of Materials},
  keywords = {corresponding},
  number = {9}
}

@article{chengTwodimensionalBoronNitride,
  title = {Two-Dimensional {{Boron Nitride Nano}}-Coating for {{Stabilizing Solid Electrolyte}}/{{Lithium Anode Interface}} in {{Rechargeable Lithium Metal Batteries}}},
  author = {Cheng, Qian and Li, Aijun and Li, Na and Zangiabadi, Amirali and Li, Alex Ceng and Song, Qingquan and Xu, Weiheng and Ni, Nan and Yao, Pengcheng and Xu, Bingqing and Zhai, Haowei and Chuan, Xiuyun and Su, Dong and Yang, Yuan},
  journal = {Submitted to Joule}
}

@article{chenHighPerformanceLowTemperature2016,
  title = {High-{{Performance Low Temperature Li}}+ {{Intercalation}} in {{Disordered Rock}}-{{Salt Li}}-{{Cr}}-{{V Oxyfluorides}}},
  author = {Chen, Ruiyong and Ren, Shuhua and Mu, Xiaoke and Maawad, Emad and Zander, Stefan and Hempelmann, Rolf and Hahn, Horst},
  year = {2016},
  month = mar,
  pages = {n/a--n/a},
  issn = {21960216},
  doi = {10.1002/celc.201600033},
  file = {/Users/shyue/Zotero/storage/XTG75VRQ/2016 - Chen et al. - ChemElectroChem.pdf},
  journal = {ChemElectroChem}
}

@article{chenIdentifyingActiveSites2019,
  title = {Identifying {{Active Sites}} for {{CO}} {\textsubscript{2}} {{Reduction}} on {{Dealloyed Gold Surfaces}} by {{Combining Machine Learning}} with {{Multiscale Simulations}}},
  author = {Chen, Yalu and Huang, Yufeng and Cheng, Tao and Goddard, William A.},
  year = {2019},
  month = jul,
  volume = {141},
  pages = {11651--11657},
  issn = {0002-7863, 1520-5126},
  doi = {10.1021/jacs.9b04956},
  abstract = {Gold nanoparticles (AuNPs) and dealloyed Au3Fe core-shell NP surfaces have been shown to have dramatically improved performance in reducing CO2 to CO (CO2RR), but the surface features responsible for these improvements are not known. The active sites cannot be identified with surface science experiments, and quantum mechanics (QM) is not practical for the 10 000 surface sites of a 10 nm NP (200 000 bulk atoms). Here, we combine machine learning, multiscale simulations, and QM to predict the performance (a-value) of all 5000-10 000 surface sites on AuNPs and dealloyed Au surfaces. We then identify the optimal active sites for CO2RR on dealloyed gold surfaces with dramatically reduced computational effort. This approach provides a powerful tool to visualize the catalytic activity of the whole surface. Comparing the a-value with descriptors from experiment, computation, or theory should provide new ways to guide the design of high-performance electrocatalysts for applications in clean energy conversion.},
  file = {/Users/shyue/Zotero/storage/9T4XHP4I/Chen et al. - 2019 - Identifying Active Sites for CO 2 Reduc.pdf},
  journal = {Journal of the American Chemical Society},
  language = {en},
  number = {29}
}

@article{chenInsightsTransportAlkali2015,
  title = {Insights into the {{Transport}} of {{Alkali Metal Ions Doped}} into a {{Plastic Crystal Electrolyte}}},
  author = {Chen, Fangfang and Pringle, Jennifer M. and Forsyth, Maria},
  year = {2015},
  pages = {150319083920006},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b00538},
  file = {/Users/shyue/Zotero/storage/YQWVMLM8/2015 - Chen, Pringle, Forsyth - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{chenInterfaceHeterostructureDesign2019,
  title = {Interface and Heterostructure Design in Polyelemental Nanoparticles},
  author = {Chen, Peng-Cheng and Liu, Mohan and Du, Jingshan S. and Meckes, Brian and Wang, Shunzhi and Lin, Haixin and Dravid, Vinayak P. and Wolverton, Chris and Mirkin, Chad A.},
  year = {2019},
  month = mar,
  volume = {363},
  pages = {959--964},
  issn = {0036-8075, 1095-9203},
  doi = {10.1126/science.aav4302},
  file = {/Users/shyue/Zotero/storage/Y3MUN4VR/Chen et al. - 2019 - Interface and heterostructure design in polyelemen.pdf},
  journal = {Science},
  language = {en},
  number = {6430}
}

@article{chenLightConvertingInorganic2010,
  title = {Light Converting Inorganic Phosphors for White Light-Emitting Diodes},
  author = {Chen, Lei and Lin, Chun Che and Yeh, Chiao Wen and Liu, Ru Shi},
  year = {2010},
  volume = {3},
  pages = {2172--2195},
  issn = {19961944},
  doi = {10.3390/ma3032172},
  abstract = {White light-emitting diodes (WLEDs) have matched the emission efficiency of florescent lights and will rapidly spread as light source for homes and offices in the next 5 to 10 years. WLEDs provide a light element having a semiconductor light emitting layer (blue or near-ultraviolet (nUV) LEDs) and photoluminescence phosphors. These solid-state LED lamps, rather than organic light emitting diode (OLED) or polymer light-emitting diode (PLED), have a number of advantages over conventional incandescent bulbs and halogen lamps, such as high efficiency to convert electrical energy into light, reliability and long operating lifetime. To meet with the further requirement of high color rendering index, warm light with low color temperature, high thermal stability and higher energy efficiency for WLEDs, new phosphors that can absorb excitation energy from blue or nUV LEDs and generate visible emissions efficiently are desired. The criteria of choosing the best phosphors, for blue (450480 nm) and nUV (380400 nm) LEDs, strongly depends on the absorption and emission of the phosphors. Moreover, the balance of light between the emission from blue-nUV LEDs and the emissions from phosphors (such as yellow from Y3Al5O12:Ce3+) is important to obtain white light with proper color rendering index and color temperature. Here, we will review the status of phosphors for LEDs and prospect the future development.},
  journal = {Materials},
  number = {3},
  pmid = {24562200}
}

@article{chenLiIntercalationIsostructural2015,
  title = {Li + Intercalation in Isostructural {{Li}} 2 {{VO}} 3 and {{Li}} 2 {{VO}} 2 {{F}} with {{O}} 2- and Mixed {{O}} 2- /{{F}} - Anions},
  author = {Chen, Ruiyong and Ren, Shuhua and Yavuz, Murat and a. Guda, Alexander and Shapovalov, Viktor and Witter, Raiker and Fichtner, Maximilian and Hahn, Horst},
  year = {2015},
  volume = {17},
  pages = {17288--17295},
  issn = {1463-9076},
  doi = {10.1039/C5CP02505B},
  file = {/Users/shyue/Zotero/storage/TDMSIWBP/2015 - Chen et al. - Phys. Chem. Chem. Phys.pdf},
  journal = {Phys. Chem. Chem. Phys.},
  number = {26}
}

@article{chenMeasuringSurfaceDislocation2015,
  title = {Measuring Surface Dislocation Nucleation in Defect-Scarce Nanostructures},
  author = {Chen, Lisa Y. and He, Mo-rigen and Shin, Jungho and Richter, Gunther and Gianola, Daniel S.},
  year = {2015},
  month = may,
  volume = {14},
  pages = {707--713},
  issn = {1476-1122},
  doi = {10.1038/nmat4288},
  file = {/Users/shyue/Zotero/storage/E58GEQTY/2015 - Chen et al. - Nature Materials.pdf},
  journal = {Nature Materials},
  number = {7}
}

@article{chenMultifidelityGraphNetworks2020,
  title = {Multi-Fidelity {{Graph Networks}} for {{Machine Learning}} the {{Experimental Properties}} of {{Ordered}} and {{Disordered Materials}}},
  author = {Chen, Chi and Zuo, Yunxing and Ye, Weike and Li, Xiangguo and Ong, Shyue Ping},
  year = {2020},
  month = may,
  abstract = {Predicting the properties of a material from the arrangement of its atoms is a fundamental goal in materials science. In recent years, machine learning (ML) on ab initio calculations has emerged as a new paradigm to provide rapid predictions of materials properties across vast chemical spaces. However, the performances of ML models are determined by the quantity and quality of data, which tend to be inversely correlated with each other. Here, we develop multi-fidelity materials graph networks (MFGNet) to transcend this trade-off to achieve accurate predictions of the experimental band gaps of ordered and disordered materials to within 0.3-0.5 eV. We show that the inclusion of low-fidelity Perdew-Burke-Ernzerhof band gaps significantly enhances the resolution of latent structural features in materials graph representations, leading to 22-45\% decrease in the mean absolute errors of high-fidelity computed and experimental band gap predictions with an order of magnitude smaller data sizes. Further, MFGNet models can be readily extended to predict the band gaps of disordered crystals to excellent agreement with experiments, addressing a major gap in the computational prediction of materials properties.},
  archivePrefix = {arXiv},
  copyright = {All rights reserved},
  eprint = {2005.04338},
  eprinttype = {arxiv},
  file = {/Users/shyue/Zotero/storage/BLJMWLG5/Chen et al. - 2020 - Multi-fidelity Graph Networks for Machine Learning.pdf},
  journal = {arXiv:2005.04338 [cond-mat]},
  keywords = {Condensed Matter - Disordered Systems and Neural Networks,Condensed Matter - Materials Science,corresponding},
  primaryClass = {cond-mat}
}

@article{chenNanoscaleConformalPolysiloxane2015,
  title = {Nanoscale, Conformal Polysiloxane Thin Film Electrolytes for Three-Dimensional Battery Architectures},
  author = {Chen, Nan and {Reeja-Jayan}, B. and Lau, Jonathan and Moni, Priya and Liu, Andong and Dunn, Bruce and Gleason, Karen K},
  year = {2015},
  volume = {2},
  pages = {309--314},
  issn = {2051-6347},
  doi = {10.1039/C4MH00246F},
  file = {/Users/shyue/Zotero/storage/S5NQLZG4/2015 - Chen et al. - Mater. Horiz.pdf},
  journal = {Mater. Horiz.},
  number = {3}
}

@article{chenNeuromorphicComputingYesterday2017,
  title = {Neuromorphic Computing's Yesterday, Today, and Tomorrow - an Evolutional View},
  author = {Chen, Yiran and Li, Hai and Wu, Chunpeng and Song, Chang and Li, Sicheng and Min, Chuhan and Cheng, Hsin Pai and Wen, Wei and Liu, Xiaoxiao},
  year = {2017},
  pages = {0--1},
  issn = {01679260},
  doi = {10.1016/j.vlsi.2017.11.001},
  abstract = {Neuromorphic computing was originally referred to as the hardware that mimics neuro-biological architectures to implement models of neural systems. The concept was then extended to the computing systems that can run bio-inspired computing models, e.g., neural networks and deep learning networks. In recent years, the rapid growth of cognitive applications and the limited processing capability of conventional von Neumann architecture on these applications motivated worldwide research on neuromorphic computing systems. In this paper, we review the evolution of neuromorphic computing technique in both computing model and hardware implementation from a historical perspective. Various implementation methods and practices are also discussed. Finally, we present some emerging technologies that may potentially change the landscape of neuromorphic computing in the future, e.g., new devices and interdisciplinary computing architectures.},
  file = {/Users/shyue/Zotero/storage/GYPJM3RR/2017 - Chen et al. - Integration, the VLSI Journal.pdf},
  journal = {Integration, the VLSI Journal},
  keywords = {Brain-inspired computing,Deep learning,Machine learning,Neuromorphic computing},
  number = {July}
}

@article{chenNewClassNonaqueous2013,
  title = {New Class of Nonaqueous Electrolytes for Long-Life and Safe Lithium-Ion Batteries.},
  author = {Chen, Zonghai and Ren, Yang and Jansen, Andrew N and Lin, Chi-Kai and Weng, Wei and Amine, Khalil},
  year = {2013},
  month = jan,
  volume = {4},
  pages = {1513},
  issn = {2041-1723},
  doi = {10.1038/ncomms2518},
  abstract = {Long-life and safe lithium-ion batteries have been long pursued to enable electrification of the transportation system and for grid applications. However, the poor safety characteristics of lithium-ion batteries have been the major bottleneck for the widespread deployment of this promising technology. Here, we report a novel nonaqueous Li(2)B(12)F(12-x)H(x) electrolyte, using lithium difluoro(oxalato)borate as an electrolyte additive, that has superior performance to the conventional LiPF(6)-based electrolyte with regard to cycle life and safety, including tolerance to both overcharge and thermal abuse. Cells tested with the Li(2)B

license_type: permissive

branch_name: refs/heads/master

extension: bib