Difference between revisions of "References"

From Wiki
Jump to: navigation, search
(User Papers)
(Update papers!)
Line 3: Line 3:
 
=== MP Center ===
 
=== MP Center ===
  
Medasani, B., Haranczyk, M., Canning, A., & Asta, M. (2015). Vacancy formation energies in metals: A comparison of MetaGGA with LDA and GGA exchange–correlation functionals. Computational Materials Science, 101, 96–107. [http://dx.doi.org/10.1016/j.commatsci.2015.01.018 doi:10.1016/j.commatsci.2015.01.018]
+
Kiran Mathew, Joseph H. Montoya, Alireza Faghaninia, Shyam Dwarakanath, Muratahan Aykol, Hanmei Tang, Iek-heng Chu, Tess Smidt, Brandon Bocklund, Matthew Horton, John Dagdelen, Brandon Wood, Zi-Kui Liu, Jeffrey Neaton, Shyue Ping Ong, Kristin Persson, and Anubhav Jain (2017). Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows. Computational Materials Science. [https://doi.org/10.1016%2Fj.commatsci.2017.07.030 doi:10.1016/j.commatsci.2017.07.030]
  
Schmitt, J., Gibbs, Z. M., Snyder, G. J., & Felser, C. (2015). Resolving the true band gap of ZrNiSn half-Heusler thermoelectric materials. Mater. Horiz., 2(1), 68–75. [http://dx.doi.org/10.1039/c4mh00142g doi:10.1039/c4mh00142g]
+
Ru Chen, Hoi Chun Po, Jeffrey B. Neaton, and Ashvin Vishwanath (2017). Topological materials discovery using electron filling constraints. Nature Physics 14(1). [https://doi.org/10.1038%2Fnphys4277 doi:10.1038/nphys4277]
  
Ong, S. P., Cholia, S., Jain, A., Brafman, M., Gunter, D., Ceder, G., & Persson, K. A. (2015). The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles. Computational Materials Science, 97, 209–215. [http://dx.doi.org/10.1016/j.commatsci.2014.10.037 doi:10.1016/j.commatsci.2014.10.037]
+
Aniketa Shinde, Santosh K. Suram, Qimin Yan, Lan Zhou, Arunima K. Singh, Jie Yu, Kristin A. Persson, Jeffrey B. Neaton, and John M. Gregoire (2017). Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments. {ACS} Energy Letters 2(10). [https://doi.org/10.1021%2Facsenergylett.7b00607 doi:10.1021/acsenergylett.7b00607]
  
Liu, M., Rong, Z., Malik, R., Canepa, P., Jain, A., Ceder, G., & Persson, K. A. (2015). Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations. Energy Environ. Sci., 8(3), 964–974. [http://dx.doi.org/10.1039/c4ee03389b doi:10.1039/c4ee03389b]
+
I. S. Winter, M. Jong, M. Asta, and D. C. Chrzan (2017). Computing elastic anisotropy to discover gum-metal-like structural alloys. Physical Review Materials 1(3). [https://doi.org/10.1103%2Fphysrevmaterials.1.030601 doi:10.1103/physrevmaterials.1.030601]
  
Cheng, L., Chen, W., Kunz, M., Persson, K., Tamura, N., Chen, G., & Doeff, M. (2015). Effect of Surface Microstructure on Electrochemical Performance of Garnet Solid Electrolytes. ACS Applied Materials & Interfaces, 7(3), 2073–2081. [http://dx.doi.org/10.1021/am508111r doi:10.1021/am508111r]
+
I. S. Winter, T. Tsuru, and D. C. Chrzan (2017). Lattice softening in body-centered-cubic lithium-magnesium alloys. Physical Review Materials 1(3). [https://doi.org/10.1103%2Fphysrevmaterials.1.033606 doi:10.1103/physrevmaterials.1.033606]
  
Castelli, I. E., Hüser, F., Pandey, M., Li, H., Thygesen, K. S., Seger, B., … Jacobsen, K. W. (2015). Light-Harvesting Materials: New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations (Adv. Energy Mater. 2/2015). Adv. Energy Mater., 5(2), n/a–n/a. [http://dx.doi.org/10.1002/aenm.201570007 doi:10.1002/aenm.201570007]
+
John Dagdelen, Joseph Montoya, Maarten Jong, and Kristin Persson (2017). Computational prediction of new auxetic materials. Nature Communications 8(1). [https://doi.org/10.1038%2Fs41467-017-00399-6 doi:10.1038/s41467-017-00399-6]
  
Yu, J., Yan, Q., Chen, W., Jain, A., Neaton, J. B., & Persson, K. A. (2015). First-principles study of electronic structure and photocatalytic properties of MnNiO 3 as an alkaline oxygen-evolution photocatalyst . Chem. Commun., 51(14), 2867–2870. [http://dx.doi.org/10.1039/c4cc08111k doi:10.1039/c4cc08111k]
+
Xiaohui Qu, Yong Zhang, Nav Nidhi Rajput, Anubhav Jain, Edward Maginn, and Kristin A. Persson (2017). Computational Design of New Magnesium Electrolytes with Improved Properties. The Journal of Physical Chemistry C 121(30). [https://doi.org/10.1021%2Facs.jpcc.7b04516 doi:10.1021/acs.jpcc.7b04516]
  
Isayev, O., Fourches, D., Muratov, E. N., Oses, C., Rasch, K., Tropsha, A., & Curtarolo, S. (2015). Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints. Chemistry of Materials, 27(3), 735–743. [http://dx.doi.org/10.1021/cm503507h doi:10.1021/cm503507h]
+
Maarten Jong, Ian Winter, D. C. Chrzan, and Mark Asta (2017). Ideal strength and ductility in metals from second- and third-order elastic constants. Physical Review B 96(1). [https://doi.org/10.1103%2Fphysrevb.96.014105 doi:10.1103/physrevb.96.014105]
  
Yan, Q., Li, G., Newhouse, P. F., Yu, J., Persson, K. A., Gregoire, J. M., & Neaton, J. B. (2015). Mn 2 V 2 O 7 : An Earth Abundant Light Absorber for Solar Water Splitting . Adv. Energy Mater., n/a–n/a. [http://dx.doi.org/10.1002/aenm.201401840 doi:10.1002/aenm.201401840]
+
Francesco Ricci, Wei Chen, Umut Aydemir, G. Jeffrey Snyder, Gian-Marco Rignanese, Anubhav Jain, and Geoffroy Hautier (2017). An ab initio electronic transport database for inorganic materials. Scientific Data. [https://doi.org/10.1038%2Fsdata.2017.85 doi:10.1038/sdata.2017.85]
  
De Jong, M., Chen, W., Angsten, T., Jain, A., Notestine, R., Gamst, A., … Asta, M. (2015). Charting the complete elastic properties of inorganic crystalline compounds. Sci. Data, 2, 150009. [http://dx.doi.org/10.1038/sdata.2015.9 doi:10.1038/sdata.2015.9]
+
Cormac Toher, Corey Oses, Jose J. Plata, David Hicks, Frisco Rose, Ohad Levy, Maarten Jong, Mark Asta, Marco Fornari, Marco Buongiorno Nardelli, and Stefano Curtarolo (2017). Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids. Physical Review Materials 1(1). [https://doi.org/10.1103%2Fphysrevmaterials.1.015401 doi:10.1103/physrevmaterials.1.015401]
  
Cheng, L., Assary, R. S., Qu, X., Jain, A., Ong, S. P., Rajput, N. N., … Curtiss, L. A. (2015). Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening. The Journal of Physical Chemistry Letters, 6(2), 283–291. [http://dx.doi.org/10.1021/jz502319n doi:10.1021/jz502319n]
+
Thomas Angsten, Lane W. Martin, and Mark Asta (2017). Orientation-dependent properties of epitaxially strained perovskite oxide thin films: Insights from first-principles calculations. Physical Review B 95(17). [https://doi.org/10.1103%2Fphysrevb.95.174110 doi:10.1103/physrevb.95.174110]
  
Gibbs, Z. M., Kim, H.-S., Wang, H., & Snyder, G. J. (2015). Band gap estimation from temperature dependent Seebeck measurement—Deviations from the 2e|S|maxTmax relation. Appl. Phys. Lett., 106(2), 022112. [http://dx.doi.org/10.1063/1.4905922 doi:10.1063/1.4905922]
+
Guodong Li, Umut Aydemir, Max Wood, William A. Goddard, Pengcheng Zhai, Qingjie Zhang, and G. Jeffrey Snyder (2017). Defect-Controlled Electronic Structure and Phase Stability in Thermoelectric Skutterudite CoSb3. Chemistry of Materials 29(9). [https://doi.org/10.1021%2Facs.chemmater.7b00559 doi:10.1021/acs.chemmater.7b00559]
  
Agapito, L. A., Curtarolo, S., & Buongiorno Nardelli, M. (2015). Reformulation of  DFT + U  as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery . Physical Review X, 5(1). [http://dx.doi.org/10.1103/physrevx.5.011006 doi:10.1103/physrevx.5.011006]
+
Joseph H. Montoya and Kristin A. Persson (2017). A high-throughput framework for determining adsorption energies on solid surfaces. npj Computational Materials 3(1). [https://doi.org/10.1038%2Fs41524-017-0017-z doi:10.1038/s41524-017-0017-z]
  
Aminorroaya Yamini, S., Wang, H., Gibbs, Z. M., Pei, Y., Mitchell, D. R. G., Dou, S. X., & Snyder, G. J. (2014). Thermoelectric performance of tellurium-reduced quaternary p-type lead–chalcogenide composites. Acta Materialia, 80, 365–372. [http://dx.doi.org/10.1016/j.actamat.2014.06.065 doi:10.1016/j.actamat.2014.06.065]
+
Qimin Yan, Jie Yu, Santosh K. Suram, Lan Zhou, Aniketa Shinde, Paul F. Newhouse, Wei Chen, Guo Li, Kristin A. Persson, John M. Gregoire, and Jeffrey B. Neaton (2017). Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment. Proceedings of the National Academy of Sciences 114(12). [https://doi.org/10.1073%2Fpnas.1619940114 doi:10.1073/pnas.1619940114]
  
Kim, J. C., Li, X., Moore, C. J., Bo, S.-H., Khalifah, P. G., Grey, C. P., & Ceder, G. (2014). Analysis of Charged State Stability for Monoclinic LiMnBO 3 Cathode . Chemistry of Materials, 26(14), 4200–4206. [http://dx.doi.org/10.1021/cm5014174 doi:10.1021/cm5014174]
+
Zachary M. Gibbs, Francesco Ricci, Guodong Li, Hong Zhu, Kristin Persson, Gerbrand Ceder, Geoffroy Hautier, Anubhav Jain, and G. Jeffrey Snyder (2017). Effective mass and Fermi surface complexity factor from ab initio band structure calculations. npj Computational Materials 3(1). [https://doi.org/10.1038%2Fs41524-017-0013-3 doi:10.1038/s41524-017-0013-3]
  
Cheng, L., Crumlin, E. J., Chen, W., Qiao, R., Hou, H., Franz Lux, S., … Doeff, M. (2014). The origin of high electrolyte–electrode interfacial resistances in lithium cells containing garnet type solid electrolytes. Physical Chemistry Chemical Physics, 16(34), 18294. [http://dx.doi.org/10.1039/c4cp02921f doi:10.1039/c4cp02921f]
+
Guodong Li, Umut Aydemir, Max Wood, William A. Goddard, Pengcheng Zhai, Qingjie Zhang, and G. Jeffrey Snyder (2017). Ideal Strength and Deformation Mechanism in High-Efficiency Thermoelectric SnSe. Chemistry of Materials 29(5). [https://doi.org/10.1021%2Facs.chemmater.7b00279 doi:10.1021/acs.chemmater.7b00279]
  
Kumar, M. H., Dharani, S., Leong, W. L., Boix, P. P., Prabhakar, R. R., Baikie, T., … Mathews, N. (2014). Lead-Free Halide Perovskite Solar Cells with High Photocurrents Realized Through Vacancy Modulation. Advanced Materials, 26(41), 7122–7127. [http://dx.doi.org/10.1002/adma.201401991 doi:10.1002/adma.201401991]
+
I. S. Winter, M. Poschmann, T. Tsuru, and D. C. Chrzan (2017). Dislocations near elastic instability in high-pressure body-centered-cubic magnesium. Physical Review B 95(6). [https://doi.org/10.1103%2Fphysrevb.95.064107 doi:10.1103/physrevb.95.064107]
  
Toher, C., Plata, J. J., Levy, O., de Jong, M., Asta, M., Nardelli, M. B., & Curtarolo, S. (2014). High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model. Phys. Rev. B, 90(17). [http://dx.doi.org/10.1103/physrevb.90.174107 doi:10.1103/physrevb.90.174107]
+
Daniil A. Kitchaev, Stephen T. Dacek, Wenhao Sun, and Gerbrand Ceder (2017). Thermodynamics of Phase Selection in MnO2 Framework Structures through Alkali Intercalation and Hydration. Journal of the American Chemical Society 139(7). [https://doi.org/10.1021%2Fjacs.6b11301 doi:10.1021/jacs.6b11301]
  
Ritov, Y., Bickel, P. J., Gamst, A. C., & Kleijn, B. J. K. (2014). The Bayesian Analysis of Complex, High-Dimensional Models: Can It Be CODA? Statistical Science, 29(4), 619–639. [http://dx.doi.org/10.1214/14-sts483 doi:10.1214/14-sts483]
+
Ioannis Petousis, David Mrdjenovich, Eric Ballouz, Miao Liu, Donald Winston, Wei Chen, Tanja Graf, Thomas D. Schladt, Kristin A. Persson, and Fritz B. Prinz (2017). High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials. Scientific Data. [https://doi.org/10.1038%2Fsdata.2016.134 doi:10.1038/sdata.2016.134]
  
Zhou, M., Gibbs, Z. M., Wang, H., Han, Y., Xin, C., Li, L., & Snyder, G. J. (2014). Optimization of thermoelectric efficiency in SnTe: the case for the light band. Phys. Chem. Chem. Phys., 16(38), 20741–20748. [http://dx.doi.org/10.1039/c4cp02091j doi:10.1039/c4cp02091j]
+
Alireza Faghaninia, Guodong Yu, Umut Aydemir, Max Wood, Wei Chen, Gian-Marco Rignanese, G. Jeffrey Snyder, Geoffroy Hautier, and Anubhav Jain (2017). A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions. Physical Chemistry Chemical Physics 19(9). [https://doi.org/10.1039%2Fc7cp00437k doi:10.1039/c7cp00437k]
  
Carrete, J., Mingo, N., Wang, S., & Curtarolo, S. (2014). Nanograined Half-Heusler Semiconductors as Advanced Thermoelectrics: An Ab Initio High-Throughput Statistical Study. Adv. Funct. Mater., 24(47), 7427–7432. [http://dx.doi.org/10.1002/adfm.201401201 doi:10.1002/adfm.201401201]
+
Pinku Nath, Jose J. Plata, Demet Usanmaz, Rabih Al Rahal Al Orabi, Marco Fornari, Marco Buongiorno Nardelli, Cormac Toher, and Stefano Curtarolo (2016). High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation. Computational Materials Science. [https://doi.org/10.1016%2Fj.commatsci.2016.07.043 doi:10.1016/j.commatsci.2016.07.043]
  
Yang, L., Dacek, S., & Ceder, G. (2014). Proposed definition of crystal substructure and substructural similarity. Phys. Rev. B, 90(5). [http://dx.doi.org/10.1103/physrevb.90.054102 doi:10.1103/physrevb.90.054102]
+
Bharat Medasani, Anthony Gamst, Hong Ding, Wei Chen, Kristin A Persson, Mark Asta, Andrew Canning, and Maciej Haranczyk (2016). Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning. npj Computational Materials 2(1). [https://doi.org/10.1038%2Fs41524-016-0001-z doi:10.1038/s41524-016-0001-z]
  
Zeier, W. G., Zhu, H., Gibbs, Z. M., Ceder, G., Tremel, W., & Snyder, G. J. (2014). Band convergence in the non-cubic chalcopyrite compounds Cu 2 MGeSe 4 . J. Mater. Chem. C, 2(47), 10189–10194. [http://dx.doi.org/10.1039/c4tc02218a doi:10.1039/c4tc02218a]
+
W. Sun, S. T. Dacek, S. P. Ong, G. Hautier, A. Jain, W. D. Richards, A. C. Gamst, K. A. Persson, and G. Ceder (2016). The thermodynamic scale of inorganic crystalline metastability. Science Advances 2(11). [https://doi.org/10.1126%2Fsciadv.1600225 doi:10.1126/sciadv.1600225]
  
Carrete, J., Mingo, N., & Curtarolo, S. (2014). Low thermal conductivity and triaxial phononic anisotropy of SnSe. Appl. Phys. Lett., 105(10), 101907. [http://dx.doi.org/10.1063/1.4895770 doi:10.1063/1.4895770]
+
Maarten Jong, Wei Chen, Randy Notestine, Kristin Persson, Gerbrand Ceder, Anubhav Jain, Mark Asta, and Anthony Gamst (2016). A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds. Scientific Reports 6(1). [https://doi.org/10.1038%2Fsrep34256 doi:10.1038/srep34256]
  
Liu, K., Yan, Q., Chen, M., Fan, W., Sun, Y., Suh, J., … Wu, J. (2014). Elastic Properties of Chemical-Vapor-Deposited Monolayer MoS 2 , WS 2 , and Their Bilayer Heterostructures . Nano Lett., 14(9), 5097–5103. [http://dx.doi.org/10.1021/nl501793a doi:10.1021/nl501793a]
+
Richard Tran, Zihan Xu, Balachandran Radhakrishnan, Donald Winston, Wenhao Sun, Kristin A. Persson, and Shyue Ping Ong (2016). Surface energies of elemental crystals. Scientific Data. [https://doi.org/10.1038%2Fsdata.2016.80 doi:10.1038/sdata.2016.80]
  
Kang, S., Mo, Y., Ong, S. P., & Ceder, G. (2014). Nanoscale Stabilization of Sodium Oxides: Implications for Na–O 2 Batteries . Nano Lett., 14(2), 1016–1020. [http://dx.doi.org/10.1021/nl404557w doi:10.1021/nl404557w]
+
Joshua C. Agar, Shishir Pandya, Ruijuan Xu, Ajay K. Yadav, Zhiqi Liu, Thomas Angsten, Sahar Saremi, Mark Asta, R. Ramesh, and Lane W. Martin (2016). Frontiers in strain-engineered multifunctional ferroic materials. {MRS} Communications 6(03). [https://doi.org/10.1557%2Fmrc.2016.29 doi:10.1557/mrc.2016.29]
  
Taylor, R. H., Rose, F., Toher, C., Levy, O., Yang, K., Buongiorno Nardelli, M., & Curtarolo, S. (2014). A RESTful API for exchanging materials data in the AFLOWLIB.org consortium. Computational Materials Science, 93, 178–192. [http://dx.doi.org/10.1016/j.commatsci.2014.05.014 doi:10.1016/j.commatsci.2014.05.014]
+
Ziqin Rong, Daniil Kitchaev, Pieremanuele Canepa, Wenxuan Huang, and Gerbrand Ceder (2016). An efficient algorithm for finding the minimum energy path for cation migration in ionic materials. The Journal of Chemical Physics 145(7). [https://doi.org/10.1063%2F1.4960790 doi:10.1063/1.4960790]
  
Qiao, R., Lucas, I. T., Karim, A., Syzdek, J., Liu, X., Chen, W., … Yang, W. (2014). Distinct Solid-Electrolyte-Interphases on Sn (100) and (001) Electrodes Studied by Soft X-Ray Spectroscopy. Adv. Mater. Interfaces, 1(3), n/a–n/a. [http://dx.doi.org/10.1002/admi.201300115 doi:10.1002/admi.201300115]
+
Xiaohui Qu and Kristin A. Persson (2016). Toward Accurate Modeling of the Effect of Ion-Pair Formation on Solute Redox Potential. Journal of Chemical Theory and Computation 12(9). [https://doi.org/10.1021%2Facs.jctc.6b00289 doi:10.1021/acs.jctc.6b00289]
  
Ong, S. P., Richards, W. D., Jain, A., Hautier, G., Kocher, M., Cholia, S., … Ceder, G. (2013). Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis. Computational Materials Science, 68, 314–319. [http://dx.doi.org/10.1016/j.commatsci.2012.10.028 doi:10.1016/j.commatsci.2012.10.028]
+
Joanne Hill, Gregory Mulholland, Kristin Persson, Ram Seshadri, Chris Wolverton, and Bryce Meredig (2016). Materials science with large-scale data and informatics: Unlocking new opportunities. {MRS} Bulletin 41(05). [https://doi.org/10.1557%2Fmrs.2016.93 doi:10.1557/mrs.2016.93]
  
Pinheiro, M., Martin, R. L., Rycroft, C. H., & Haranczyk, M. (2013). High accuracy geometric analysis of crystalline porous materials. CrystEngComm, 15(37), 7531. [http://dx.doi.org/10.1039/c3ce41057a doi:10.1039/c3ce41057a]
+
Wolfgang G. Zeier, Jennifer Schmitt, Geoffroy Hautier, Umut Aydemir, Zachary M. Gibbs, Claudia Felser, and G. Jeffrey Snyder (2016). Engineering half-Heusler thermoelectric materials using Zintl chemistry. Nature Reviews Materials 1(6). [https://doi.org/10.1038%2Fnatrevmats.2016.32 doi:10.1038/natrevmats.2016.32]
  
Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., … Persson, K. A. (2013). Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. APL Materials, 1(1), 011002. [http://dx.doi.org/10.1063/1.4812323 doi:10.1063/1.4812323]
+
Kai-Yang Niu, Miao Liu, Kristin A. Persson, Yu Han, and Haimei Zheng (2016). Strain-Mediated Interfacial Dynamics during Au\textendashPbS Core\textendashShell Nanostructure Formation. {ACS} Nano 10(6). [https://doi.org/10.1021%2Facsnano.6b02331 doi:10.1021/acsnano.6b02331]
  
Jain, A., Hautier, G., Moore, C. J., Ping Ong, S., Fischer, C. C., Mueller, T., … Ceder, G. (2011). A high-throughput infrastructure for density functional theory calculations. Computational Materials Science, 50(8), 2295–2310. [http://dx.doi.org/10.1016/j.commatsci.2011.02.023 doi:10.1016/j.commatsci.2011.02.023]
+
Hong Ding, Shyam S. Dwaraknath, Lauren Garten, Paul Ndione, David Ginley, and Kristin A. Persson (2016). Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection. {ACS} Applied Materials {\&} Interfaces 8(20). [https://doi.org/10.1021%2Facsami.6b01630 doi:10.1021/acsami.6b01630]
  
Hautier, G., Fischer, C., Ehrlacher, V., Jain, A., & Ceder, G. (2011). Data Mined Ionic Substitutions for the Discovery of New Compounds. Inorg. Chem., 50(2), 656–663. [http://dx.doi.org/10.1021/ic102031h doi:10.1021/ic102031h]
+
Niya Sa, Tiffany L. Kinnibrugh, Hao Wang, Gopalakrishnan Sai Gautam, Karena W. Chapman, John T. Vaughey, Baris Key, Timothy T. Fister, John W. Freeland, Danielle L. Proffit, Peter J. Chupas, Gerbrand Ceder, Javier G. Bareno, Ira D. Bloom, and Anthony K. Burrell (2016). Structural Evolution of Reversible Mg Insertion into a Bilayer Structure of V2O5$\cdotp$nH2O Xerogel Material. Chemistry of Materials 28(9). [https://doi.org/10.1021%2Facs.chemmater.6b00026 doi:10.1021/acs.chemmater.6b00026]
  
Jain, A., Hautier, G., Ong, S. P., Moore, C. J., Fischer, C. C., Persson, K. A., & Ceder, G. (2011). Formation enthalpies by mixing GGA and GGA  +    U  calculations . Phys. Rev. B, 84(4). [http://dx.doi.org/10.1103/physrevb.84.045115 doi:10.1103/physrevb.84.045115]
+
Wolfgang G. Zeier, Alex Zevalkink, Zachary M. Gibbs, Geoffroy Hautier, Mercouri G. Kanatzidis, and G. Jeffrey Snyder (2016). Thinking Like a Chemist: Intuition in Thermoelectric Materials. Angewandte Chemie International Edition 55(24). [https://doi.org/10.1002%2Fanie.201508381 doi:10.1002/anie.201508381]
  
Chan, M. K. Y., & Ceder, G. (2010). Efficient Band Gap Prediction for Solids. Physical Review Letters, 105(19). [http://dx.doi.org/10.1103/physrevlett.105.196403 doi:10.1103/physrevlett.105.196403]
+
Anubhav Jain, Geoffroy Hautier, Shyue Ping Ong, and Kristin Persson (2016). New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships. Journal of Materials Research 31(08). [https://doi.org/10.1557%2Fjmr.2016.80 doi:10.1557/jmr.2016.80]
  
Ceder, G. (2010). Opportunities and challenges for first-principles materials design and applications to Li battery materials. MRS Bulletin, 35(09), 693–701. [http://dx.doi.org/10.1557/mrs2010.681 doi:10.1557/mrs2010.681]
+
Anubhav Jain, Kristin A. Persson, and Gerbrand Ceder (2016). Research Update: The materials genome initiative: Data sharing and the impact of collaborative ab initio databases. {APL} Materials 4(5). [https://doi.org/10.1063%2F1.4944683 doi:10.1063/1.4944683]
  
Hautier, G., Fischer, C. C., Jain, A., Mueller, T., & Ceder, G. (2010). Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory. Chemistry of Materials, 22(12), 3762–3767. [http://dx.doi.org/10.1021/cm100795d doi:10.1021/cm100795d]
+
Ioannis Petousis, Wei Chen, Geoffroy Hautier, Tanja Graf, Thomas D. Schladt, Kristin A. Persson, and Fritz B. Prinz (2016). Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index. Physical Review B 93(11). [https://doi.org/10.1103%2Fphysrevb.93.115151 doi:10.1103/physrevb.93.115151]
  
Ong, S. P., Jain, A., Hautier, G., Kang, B., & Ceder, G. (2010). Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations. Electrochemistry Communications, 12(3), 427–430. [http://dx.doi.org/10.1016/j.elecom.2010.01.010 doi:10.1016/j.elecom.2010.01.010]
+
Guodong Li, Saurabh Bajaj, Umut Aydemir, Shiqiang Hao, Hai Xiao, William A. Goddard, Pengcheng Zhai, Qingjie Zhang, and G. Jeffrey Snyder (2016). p-Type Co Interstitial Defects in Thermoelectric Skutterudite CoSb3 Due to the Breakage of Sb4-Rings. Chemistry of Materials 28(7). [https://doi.org/10.1021%2Facs.chemmater.6b00112 doi:10.1021/acs.chemmater.6b00112]
  
Ping Ong, S., Wang, L., Kang, B., & Ceder, G. (2008). Li−Fe−P−O 2 Phase Diagram from First Principles Calculations . Chemistry of Materials, 20(5), 1798–1807. [http://dx.doi.org/10.1021/cm702327g doi:10.1021/cm702327g]
+
Aiming Yan, Wei Chen, Colin Ophus, Jim Ciston, Yuyuan Lin, Kristin Persson, and Alex Zettl (2016). Identifying different stacking sequences in few-layer CVD-grownMoS2by low-energy atomic-resolution scanning transmission electron microscopy. Physical Review B 93(4). [https://doi.org/10.1103%2Fphysrevb.93.041420 doi:10.1103/physrevb.93.041420]
 +
 
 +
Anubhav Jain, Yongwoo Shin, and Kristin A. Persson (2016). Computational predictions of energy materials using density functional theory. Nature Reviews Materials 1(1). [https://doi.org/10.1038%2Fnatrevmats.2015.4 doi:10.1038/natrevmats.2015.4]
 +
 
 +
Sang-Don Han, Nav Nidhi Rajput, Xiaohui Qu, Baofei Pan, Meinan He, Magali S. Ferrandon, Chen Liao, Kristin A. Persson, and Anthony K. Burrell (2016). Origin of Electrochemical, Structural, and Transport Properties in Nonaqueous Zinc Electrolytes. {ACS} Applied Materials {\&} Interfaces 8(5). [https://doi.org/10.1021%2Facsami.5b10024 doi:10.1021/acsami.5b10024]
 +
 
 +
Miao Liu, Anubhav Jain, Ziqin Rong, Xiaohui Qu, Pieremanuele Canepa, Rahul Malik, Gerbrand Ceder, and Kristin A. Persson (2016). Evaluation of sulfur spinel compounds for multivalent battery cathode applications. Energy {\&} Environmental Science 9(10). [https://doi.org/10.1039%2Fc6ee01731b doi:10.1039/c6ee01731b]
 +
 
 +
Wei Chen, Jan-Hendrik Pöhls, Geoffroy Hautier, Danny Broberg, Saurabh Bajaj, Umut Aydemir, Zachary M. Gibbs, Hong Zhu, Mark Asta, G. Jeffrey Snyder, Bryce Meredig, Mary Anne White, Kristin Persson, and Anubhav Jain (2016). Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment. Journal of Materials Chemistry C 4(20). [https://doi.org/10.1039%2Fc5tc04339e doi:10.1039/c5tc04339e]
 +
 
 +
Matthew T. Dunstan, Anubhav Jain, Wen Liu, Shyue Ping Ong, Tao Liu, Jeongjae Lee, Kristin A. Persson, Stuart A. Scott, John S. Dennis, and Clare P. Grey (2016). Large scale computational screening and experimental discovery of novel materials for high temperature CO2 capture. Energy {\&} Environmental Science 9(4). [https://doi.org/10.1039%2Fc5ee03253a doi:10.1039/c5ee03253a]
 +
 
 +
Lan Zhou, Qimin Yan, Jie Yu, Ryan J. R. Jones, Natalie Becerra-Stasiewicz, Santosh K. Suram, Aniketa Shinde, Dan Guevarra, Jeffrey B. Neaton, Kristin A. Persson, and John M. Gregoire (2016). Stability and self-passivation of copper vanadate photoanodes under chemical, electrochemical, and photoelectrochemical operation. Physical Chemistry Chemical Physics 18(14). [https://doi.org/10.1039%2Fc6cp00473c doi:10.1039/c6cp00473c]
 +
 
 +
Guodong Li, Qi An, Umut Aydemir, William A. Goddard III, Max Wood, Pengcheng Zhai, Qingjie Zhang, and G. Jeffrey Snyder (2016). Enhanced ideal strength of thermoelectric half-Heusler TiNiSn by sub-structure engineering. Journal of Materials Chemistry A 4(38). [https://doi.org/10.1039%2Fc6ta04123j doi:10.1039/c6ta04123j]
 +
 
 +
Umut Aydemir, Jan-Hendrik Pöhls, Hong Zhu, Geoffroy Hautier, Saurabh Bajaj, Zachary M. Gibbs, Wei Chen, Guodong Li, Saneyuki Ohno, Danny Broberg, Stephen Dongmin Kang, Mark Asta, Gerbrand Ceder, Mary Anne White, Kristin Persson, Anubhav Jain, and G. Jeffrey Snyder (2016). YCuTe2: a member of a new class of thermoelectric materials with CuTe4-based layered structure. Journal of Materials Chemistry A 4(7). [https://doi.org/10.1039%2Fc5ta10330d doi:10.1039/c5ta10330d]
 +
 
 +
Yanping Liu, Kyle Tom, Xi Wang, Chunming Huang, Hongtao Yuan, Hong Ding, Changhyun Ko, Joonki Suh, Lawrence Pan, Kristin A. Persson, and Jie Yao (2015). Dynamic Control of Optical Response in Layered Metal Chalcogenide Nanoplates. Nano Letters 16(1). [https://doi.org/10.1021%2Facs.nanolett.5b04140 doi:10.1021/acs.nanolett.5b04140]
 +
 
 +
P. Huck, D. Gunter, S. Cholia, D. Winston, A. T. N{\textquotesingle}Diaye, and K. Persson (2015). User applications driven by the community contribution framework MPContribs in the Materials Project. Concurrency and Computation: Practice and Experience 28(7). [https://doi.org/10.1002%2Fcpe.3698 doi:10.1002/cpe.3698]
 +
 
 +
Camilo E. Calderon, Jose J. Plata, Cormac Toher, Corey Oses, Ohad Levy, Marco Fornari, Amir Natan, Michael J. Mehl, Gus Hart, Marco Buongiorno Nardelli, and Stefano Curtarolo (2015). The AFLOW standard for high-throughput materials science calculations. Computational Materials Science. [https://doi.org/10.1016%2Fj.commatsci.2015.07.019 doi:10.1016/j.commatsci.2015.07.019]
 +
 
 +
Christina M. Rost, Edward Sachet, Trent Borman, Ali Moballegh, Elizabeth C. Dickey, Dong Hou, Jacob L. Jones, Stefano Curtarolo, and Jon-Paul Maria (2015). Entropy-stabilized oxides. Nature Communications. [https://doi.org/10.1038%2Fncomms9485 doi:10.1038/ncomms9485]
 +
 
 +
Maarten Jong, Wei Chen, Henry Geerlings, Mark Asta, and Kristin Aslaug Persson (2015). A database to enable discovery and design of piezoelectric materials. Scientific Data. [https://doi.org/10.1038%2Fsdata.2015.53 doi:10.1038/sdata.2015.53]
 +
 
 +
Ziqin Rong, Rahul Malik, Pieremanuele Canepa, Gopalakrishnan Sai Gautam, Miao Liu, Anubhav Jain, Kristin Persson, and Gerbrand Ceder (2015). Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures. Chemistry of Materials 27(17). [https://doi.org/10.1021%2Facs.chemmater.5b02342 doi:10.1021/acs.chemmater.5b02342]
 +
 
 +
Hong Ding, Bharat Medasani, Wei Chen, Kristin A. Persson, Maciej Haranczyk, and Mark Asta (2015). PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds. Computer Physics Communications. [https://doi.org/10.1016%2Fj.cpc.2015.03.015 doi:10.1016/j.cpc.2015.03.015]
 +
 
 +
Patrick Huck, Anubhav Jain, Dan Gunter, Donald Winston, and Kristin Persson (2015). A Community Contribution Framework for Sharing Materials Data with Materials Project. 2015 {IEEE} 11th International Conference on e-Science. [https://doi.org/10.1109%2Fescience.2015.75 doi:10.1109/escience.2015.75]
 +
 
 +
Xiaohui Qu, Anubhav Jain, Nav Nidhi Rajput, Lei Cheng, Yong Zhang, Shyue Ping Ong, Miriam Brafman, Edward Maginn, Larry A. Curtiss, and Kristin A. Persson (2015). The Electrolyte Genome project: A big data approach in battery materials discovery. Computational Materials Science. [https://doi.org/10.1016%2Fj.commatsci.2015.02.050 doi:10.1016/j.commatsci.2015.02.050]
 +
 
 +
Anubhav Jain, Shyue Ping Ong, Wei Chen, Bharat Medasani, Xiaohui Qu, Michael Kocher, Miriam Brafman, Guido Petretto, Gian-Marco Rignanese, Geoffroy Hautier, Daniel Gunter, and Kristin A. Persson (2015). FireWorks: a dynamic workflow system designed for high-throughput applications. Concurrency and Computation: Practice and Experience 27(17). [https://doi.org/10.1002%2Fcpe.3505 doi:10.1002/cpe.3505]
 +
 
 +
Bharat Medasani, Maciej Haranczyk, Andrew Canning, and Mark Asta (2015). Vacancy formation energies in metals: A comparison of MetaGGA with LDA and GGA exchange\textendashcorrelation functionals. Computational Materials Science. [https://doi.org/10.1016%2Fj.commatsci.2015.01.018 doi:10.1016/j.commatsci.2015.01.018]
 +
 
 +
Wenhao Sun, Saivenkataraman Jayaraman, Wei Chen, Kristin A. Persson, and Gerbrand Ceder (2015). Nucleation of metastable aragonite CaCO3in seawater. Proceedings of the National Academy of Sciences 112(11). [https://doi.org/10.1073%2Fpnas.1423898112 doi:10.1073/pnas.1423898112]
 +
 
 +
Maarten Jong, Wei Chen, Thomas Angsten, Anubhav Jain, Randy Notestine, Anthony Gamst, Marcel Sluiter, Chaitanya Krishna Ande, Sybrand Zwaag, Jose J Plata, Cormac Toher, Stefano Curtarolo, Gerbrand Ceder, Kristin A. Persson, and Mark Asta (2015). Charting the complete elastic properties of inorganic crystalline compounds. Scientific Data. [https://doi.org/10.1038%2Fsdata.2015.9 doi:10.1038/sdata.2015.9]
 +
 
 +
Shyue Ping Ong, Shreyas Cholia, Anubhav Jain, Miriam Brafman, Dan Gunter, Gerbrand Ceder, and Kristin A. Persson (2015). The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles. Computational Materials Science. [https://doi.org/10.1016%2Fj.commatsci.2014.10.037 doi:10.1016/j.commatsci.2014.10.037]
 +
 
 +
Nav Nidhi Rajput, Xiaohui Qu, Niya Sa, Anthony K. Burrell, and Kristin A. Persson (2015). The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics. Journal of the American Chemical Society 137(9). [https://doi.org/10.1021%2Fjacs.5b01004 doi:10.1021/jacs.5b01004]
 +
 
 +
Lei Cheng, Rajeev S. Assary, Xiaohui Qu, Anubhav Jain, Shyue Ping Ong, Nav Nidhi Rajput, Kristin Persson, and Larry A. Curtiss (2015). Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening. The Journal of Physical Chemistry Letters 6(2). [https://doi.org/10.1021%2Fjz502319n doi:10.1021/jz502319n]
 +
 
 +
Olexandr Isayev, Denis Fourches, Eugene N. Muratov, Corey Oses, Kevin Rasch, Alexander Tropsha, and Stefano Curtarolo (2015). Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints. Chemistry of Materials 27(3). [https://doi.org/10.1021%2Fcm503507h doi:10.1021/cm503507h]
 +
 
 +
Zachary M. Gibbs, Hyun-Sik Kim, Heng Wang, and G. Jeffrey Snyder (2015). Band gap estimation from temperature dependent Seebeck measurement\textemdashDeviations from the 2e$\vert$S$\vert$maxTmax relation. Applied Physics Letters 106(2). [https://doi.org/10.1063%2F1.4905922 doi:10.1063/1.4905922]
 +
 
 +
Lei Cheng, Wei Chen, Martin Kunz, Kristin Persson, Nobumichi Tamura, Guoying Chen, and Marca Doeff (2015). Effect of Surface Microstructure on Electrochemical Performance of Garnet Solid Electrolytes. {ACS} Applied Materials {\&} Interfaces 7(3). [https://doi.org/10.1021%2Fam508111r doi:10.1021/am508111r]
 +
 
 +
Luis A. Agapito, Stefano Curtarolo, and Marco Buongiorno Nardelli (2015). Reformulation ofDFT$\mathplus$Uas a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery. Physical Review X 5(1). [https://doi.org/10.1103%2Fphysrevx.5.011006 doi:10.1103/physrevx.5.011006]
 +
 
 +
Ivano E. Castelli, Falco Hüser, Mohnish Pandey, Hong Li, Kristian S. Thygesen, Brian Seger, Anubhav Jain, Kristin A. Persson, Gerbrand Ceder, and Karsten W. Jacobsen (2015). Light-Harvesting Materials: New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations (Adv. Energy Mater. 2/2015). Advanced Energy Materials 5(2). [https://doi.org/10.1002%2Faenm.201570007 doi:10.1002/aenm.201570007]
 +
 
 +
Qimin Yan, Guo Li, Paul F. Newhouse, Jie Yu, Kristin A. Persson, John M. Gregoire, and Jeffrey B. Neaton (2015). Mn2V2O7: An Earth Abundant Light Absorber for Solar Water Splitting. Advanced Energy Materials 5(8). [https://doi.org/10.1002%2Faenm.201401840 doi:10.1002/aenm.201401840]
 +
 
 +
Jie Yu, Qimin Yan, Wei Chen, Anubhav Jain, Jeffrey B. Neaton, and Kristin A. Persson (2015). First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst. Chemical Communications 51(14). [https://doi.org/10.1039%2Fc4cc08111k doi:10.1039/c4cc08111k]
 +
 
 +
Miao Liu, Ziqin Rong, Rahul Malik, Pieremanuele Canepa, Anubhav Jain, Gerbrand Ceder, and Kristin A. Persson (2015). Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations. Energy {\&} Environmental Science 8(3). [https://doi.org/10.1039%2Fc4ee03389b doi:10.1039/c4ee03389b]
 +
 
 +
Jennifer Schmitt, Zachary M. Gibbs, G. Jeffrey Snyder, and Claudia Felser (2015). Resolving the true band gap of ZrNiSn half-Heusler thermoelectric materials. Materials Horizons 2(1). [https://doi.org/10.1039%2Fc4mh00142g doi:10.1039/c4mh00142g]
 +
 
 +
Anubhav Jain, Geoffroy Hautier, Shyue Ping Ong, Stephen Dacek, and Gerbrand Ceder (2015). Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study. Physical Chemistry Chemical Physics 17(8). [https://doi.org/10.1039%2Fc5cp00250h doi:10.1039/c5cp00250h]
 +
 
 +
Jae Chul Kim, Dong-Hwa Seo, and Gerbrand Ceder (2015). Theoretical capacity achieved in a LiMn0.5Fe0.4Mg0.1BO3 cathode by using topological disorder. Energy {\&} Environmental Science 8(6). [https://doi.org/10.1039%2Fc5ee00930h doi:10.1039/c5ee00930h]
 +
 
 +
Hong Zhu, Geoffroy Hautier, Umut Aydemir, Zachary M. Gibbs, Guodong Li, Saurabh Bajaj, Jan-Hendrik Pöhls, Danny Broberg, Wei Chen, Anubhav Jain, Mary Anne White, Mark Asta, G. Jeffrey Snyder, Kristin Persson, and Gerbrand Ceder (2015). Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening. Journal of Materials Chemistry C 3(40). [https://doi.org/10.1039%2Fc5tc01440a doi:10.1039/c5tc01440a]
 +
 
 +
Sima Aminorroaya Yamini, Heng Wang, Zachary M. Gibbs, Yanzhong Pei, David R.G. Mitchell, Shi Xue Dou, and G. Jeffrey Snyder (2014). Thermoelectric performance of tellurium-reduced quaternary p -type lead\textendashchalcogenide composites. Acta Materialia. [https://doi.org/10.1016%2Fj.actamat.2014.06.065 doi:10.1016/j.actamat.2014.06.065]
 +
 
 +
Cormac Toher, Jose J. Plata, Ohad Levy, Maarten Jong, Mark Asta, Marco Buongiorno Nardelli, and Stefano Curtarolo (2014). High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model. Physical Review B 90(17). [https://doi.org/10.1103%2Fphysrevb.90.174107 doi:10.1103/physrevb.90.174107]
 +
 
 +
Y. Ritov, P. J. Bickel, A. C. Gamst, and B. J. K. Kleijn (2014). The Bayesian Analysis of Complex, High-Dimensional Models: Can It Be CODA?. Statistical Science 29(4). [https://doi.org/10.1214%2F14-sts483 doi:10.1214/14-sts483]
 +
 
 +
Wolfgang G. Zeier, Hong Zhu, Zachary M. Gibbs, Gerbrand Ceder, Wolfgang Tremel, and G. Jeffrey Snyder (2014). Band convergence in the non-cubic chalcopyrite compounds Cu2MGeSe4. J. Mater. Chem. C 2(47). [https://doi.org/10.1039%2Fc4tc02218a doi:10.1039/c4tc02218a]
 +
 
 +
Richard H. Taylor, Frisco Rose, Cormac Toher, Ohad Levy, Kesong Yang, Marco Buongiorno Nardelli, and Stefano Curtarolo (2014). A RESTful API for exchanging materials data in the AFLOWLIB.org consortium. Computational Materials Science. [https://doi.org/10.1016%2Fj.commatsci.2014.05.014 doi:10.1016/j.commatsci.2014.05.014]
 +
 
 +
Mulmudi Hemant Kumar, Sabba Dharani, Wei Lin Leong, Pablo P. Boix, Rajiv Ramanujam Prabhakar, Tom Baikie, Chen Shi, Hong Ding, Ramamoorthy Ramesh, Mark Asta, Michael Graetzel, Subodh G. Mhaisalkar, and Nripan Mathews (2014). Lead-Free Halide Perovskite Solar Cells with High Photocurrents Realized Through Vacancy Modulation. Advanced Materials 26(41). [https://doi.org/10.1002%2Fadma.201401991 doi:10.1002/adma.201401991]
 +
 
 +
Jes{\'{u}}s Carrete, Natalio Mingo, and Stefano Curtarolo (2014). Low thermal conductivity and triaxial phononic anisotropy of SnSe. Applied Physics Letters 105(10). [https://doi.org/10.1063%2F1.4895770 doi:10.1063/1.4895770]
 +
 
 +
Jes{\'{u}}s Carrete, Natalio Mingo, Shidong Wang, and Stefano Curtarolo (2014). Nanograined Half-Heusler Semiconductors as Advanced Thermoelectrics: An Ab Initio High-Throughput Statistical Study. Advanced Functional Materials 24(47). [https://doi.org/10.1002%2Fadfm.201401201 doi:10.1002/adfm.201401201]
 +
 
 +
Kai Liu, Qimin Yan, Michelle Chen, Wen Fan, Yinghui Sun, Joonki Suh, Deyi Fu, Sangwook Lee, Jian Zhou, Sefaattin Tongay, Jie Ji, Jeffrey B. Neaton, and Junqiao Wu (2014). Elastic Properties of Chemical-Vapor-Deposited Monolayer MoS2, WS2, and Their Bilayer Heterostructures. Nano Letters 14(9). [https://doi.org/10.1021%2Fnl501793a doi:10.1021/nl501793a]
 +
 
 +
Ivano E. Castelli, Falco Hüser, Mohnish Pandey, Hong Li, Kristian S. Thygesen, Brian Seger, Anubhav Jain, Kristin A. Persson, Gerbrand Ceder, and Karsten W. Jacobsen (2014). New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations. Advanced Energy Materials 5(2). [https://doi.org/10.1002%2Faenm.201400915 doi:10.1002/aenm.201400915]
 +
 
 +
Lusann Yang, Stephen Dacek, and Gerbrand Ceder (2014). Proposed definition of crystal substructure and substructural similarity. Physical Review B 90(5). [https://doi.org/10.1103%2Fphysrevb.90.054102 doi:10.1103/physrevb.90.054102]
 +
 
 +
Jae Chul Kim, Xin Li, Charles J. Moore, Shou-Hang Bo, Peter G. Khalifah, Clare P. Grey, and Gerbrand Ceder (2014). Analysis of Charged State Stability for Monoclinic LiMnBO3 Cathode. Chemistry of Materials 26(14). [https://doi.org/10.1021%2Fcm5014174 doi:10.1021/cm5014174]
 +
 
 +
Ruimin Qiao, Ivan T. Lucas, Altaf Karim, Jaroslaw Syzdek, Xiaosong Liu, Wei Chen, Kristin Persson, Robert Kostecki, and Wanli Yang (2014). Distinct Solid-Electrolyte-Interphases on Sn (100) and (001) Electrodes Studied by Soft X-Ray Spectroscopy. Advanced Materials Interfaces 1(3). [https://doi.org/10.1002%2Fadmi.201300115 doi:10.1002/admi.201300115]
 +
 
 +
ShinYoung Kang, Yifei Mo, Shyue Ping Ong, and Gerbrand Ceder (2014). Nanoscale Stabilization of Sodium Oxides: Implications for Na\textendashO2 Batteries. Nano Letters 14(2). [https://doi.org/10.1021%2Fnl404557w doi:10.1021/nl404557w]
 +
 
 +
Lei Cheng, Ethan J. Crumlin, Wei Chen, Ruimin Qiao, Huaming Hou, Simon Franz Lux, Vassilia Zorba, Richard Russo, Robert Kostecki, Zhi Liu, Kristin Persson, Wanli Yang, Jordi Cabana, Thomas Richardson, Guoying Chen, and Marca Doeff (2014). The origin of high electrolyte\textendashelectrode interfacial resistances in lithium cells containing garnet type solid electrolytes. Phys. Chem. Chem. Phys. 16(34). [https://doi.org/10.1039%2Fc4cp02921f doi:10.1039/c4cp02921f]
 +
 
 +
Min Zhou, Zachary M. Gibbs, Heng Wang, Yemao Han, Caini Xin, Laifeng Li, and G. Jeffrey Snyder (2014). Optimization of thermoelectric efficiency in SnTe: the case for the light band. Phys. Chem. Chem. Phys. 16(38). [https://doi.org/10.1039%2Fc4cp02091j doi:10.1039/c4cp02091j]
 +
 
 +
Wenhao Sun and Gerbrand Ceder (2013). Efficient creation and convergence of surface slabs. Surface Science. [https://doi.org/10.1016%2Fj.susc.2013.05.016 doi:10.1016/j.susc.2013.05.016]
 +
 
 +
Geoffroy Hautier, Anna Miglio, Gerbrand Ceder, Gian-Marco Rignanese, and Xavier Gonze (2013). Identification and design principles of low hole effective mass p-type transparent conducting oxides. Nature Communications. [https://doi.org/10.1038%2Fncomms3292 doi:10.1038/ncomms3292]
 +
 
 +
Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, Wei Chen, William Davidson Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, and Kristin A. Persson (2013). Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. {APL} Materials 1(1). [https://doi.org/10.1063%2F1.4812323 doi:10.1063/1.4812323]
 +
 
 +
Shyue Ping Ong, William Davidson Richards, Anubhav Jain, Geoffroy Hautier, Michael Kocher, Shreyas Cholia, Dan Gunter, Vincent L. Chevrier, Kristin A. Persson, and Gerbrand Ceder (2013). Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis. Computational Materials Science. [https://doi.org/10.1016%2Fj.commatsci.2012.10.028 doi:10.1016/j.commatsci.2012.10.028]
 +
 
 +
Marielle Pinheiro, Richard L. Martin, Chris H. Rycroft, and Maciej Haranczyk (2013). High accuracy geometric analysis of crystalline porous materials. {CrystEngComm} 15(37). [https://doi.org/10.1039%2Fc3ce41057a doi:10.1039/c3ce41057a]
 +
 
 +
Dan Gunter, Shreyas Cholia, Anubhav Jain, Michael Kocher, Kristin Persson, Lavanya Ramakrishnan, Shyue Ping Ong, and Gerbrand Ceder (2012). Community Accessible Datastore of High-Throughput Calculations: Experiences from the Materials Project. 2012 {SC} Companion: High Performance Computing, Networking Storage and Analysis. [https://doi.org/10.1109%2Fsc.companion.2012.150 doi:10.1109/sc.companion.2012.150]
 +
 
 +
Robert F. Berger and Jeffrey B. Neaton (2012). Computational design of low-band-gap double perovskites. Physical Review B 86(16). [https://doi.org/10.1103%2Fphysrevb.86.165211 doi:10.1103/physrevb.86.165211]
 +
 
 +
Anubhav Jain, Geoffroy Hautier, Shyue Ping Ong, Charles J. Moore, Christopher C. Fischer, Kristin A. Persson, and Gerbrand Ceder (2011). Formation enthalpies by mixing GGA and GGA$\mathplus$Ucalculations. Physical Review B 84(4). [https://doi.org/10.1103%2Fphysrevb.84.045115 doi:10.1103/physrevb.84.045115]
 +
 
 +
Anubhav Jain, Geoffroy Hautier, Charles J. Moore, Shyue Ping Ong, Christopher C. Fischer, Tim Mueller, Kristin A. Persson, and Gerbrand Ceder (2011). A high-throughput infrastructure for density functional theory calculations. Computational Materials Science 50(8). [https://doi.org/10.1016%2Fj.commatsci.2011.02.023 doi:10.1016/j.commatsci.2011.02.023]
 +
 
 +
Geoffroy Hautier, Chris Fischer, Virginie Ehrlacher, Anubhav Jain, and Gerbrand Ceder (2011). Data Mined Ionic Substitutions for the Discovery of New Compounds. Inorganic Chemistry 50(2). [https://doi.org/10.1021%2Fic102031h doi:10.1021/ic102031h]
 +
 
 +
M. K. Y. Chan and G. Ceder (2010). Efficient Band Gap Prediction for Solids. Physical Review Letters 105(19). [https://doi.org/10.1103%2Fphysrevlett.105.196403 doi:10.1103/physrevlett.105.196403]
 +
 
 +
Gerbrand Ceder (2010). Opportunities and challenges for first-principles materials design and applications to Li battery materials. {MRS} Bulletin 35(09). [https://doi.org/10.1557%2Fmrs2010.681 doi:10.1557/mrs2010.681]
 +
 
 +
Geoffroy Hautier, Christopher C. Fischer, Anubhav Jain, Tim Mueller, and Gerbrand Ceder (2010). Finding Nature's Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory. Chemistry of Materials 22(12). [https://doi.org/10.1021%2Fcm100795d doi:10.1021/cm100795d]
 +
 
 +
Shyue Ping Ong, Anubhav Jain, Geoffroy Hautier, Byoungwoo Kang, and Gerbrand Ceder (2010). Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations. Electrochemistry Communications 12(3). [https://doi.org/10.1016%2Fj.elecom.2010.01.010 doi:10.1016/j.elecom.2010.01.010]
 +
 
 +
Shyue Ping Ong, Lei Wang, Byoungwoo Kang, and Gerbrand Ceder (2008). Li-Fe-P-O2Phase Diagram from First Principles Calculations. Chemistry of Materials 20(5). [https://doi.org/10.1021%2Fcm702327g doi:10.1021/cm702327g]
  
 
=== User Papers ===
 
=== User Papers ===
  
Nagase, T., Suzuki, M., & Tanaka, T. (2015). Amorphous phase formation in Fe–Ag-based immiscible alloys. Journal of Alloys and Compounds, 619, 311–318. [http://dx.doi.org/10.1016/j.jallcom.2014.08.212 doi:10.1016/j.jallcom.2014.08.212]
+
Want to add a publication that uses Materials Project in a significant way? [https://discuss.materialsproject.org Let us know!]
  
Castelli, I. E., Hüser, F., Pandey, M., Li, H., Thygesen, K. S., Seger, B., … Jacobsen, K. W. (2015). Light-Harvesting Materials: New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations (Adv. Energy Mater. 2/2015). Adv. Energy Mater., 5(2), n/a–n/a. [http://dx.doi.org/10.1002/aenm.201570007 doi:10.1002/aenm.201570007]
+
Riley E. Brandt, Vladan Stevanovi{\'{c}}, David S. Ginley, and Tonio Buonassisi (2015). Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites. {MRS} Communications 5(02). [https://doi.org/10.1557%2Fmrc.2015.26 doi:10.1557/mrc.2015.26]
  
Legrain, F., & Manzhos, S. (2015). Aluminum doping improves the energetics of lithium, sodium, and magnesium storage in silicon: A first-principles study. Journal of Power Sources, 274, 65–70. [http://dx.doi.org/10.1016/j.jpowsour.2014.10.037 doi:10.1016/j.jpowsour.2014.10.037]
+
Takeshi Nagase, Masanori Suzuki, and Toshihiro Tanaka (2015). Formation of amorphous phase with crystalline globules in Fe\textendashCu\textendashNb\textendashB immiscible alloys. Journal of Alloys and Compounds. [https://doi.org/10.1016%2Fj.jallcom.2014.08.229 doi:10.1016/j.jallcom.2014.08.229]
  
Nagase, T., Suzuki, M., & Tanaka, T. (2015). Formation of amorphous phase with crystalline globules in Fe–Cu–Nb–B immiscible alloys. Journal of Alloys and Compounds, 619, 267–274. [http://dx.doi.org/10.1016/j.jallcom.2014.08.229 doi:10.1016/j.jallcom.2014.08.229]
+
Takeshi Nagase, Masanori Suzuki, and Toshihiko Tanaka (2015). Amorphous phase formation in Fe\textendashAg-based immiscible alloys. Journal of Alloys and Compounds. [https://doi.org/10.1016%2Fj.jallcom.2014.08.212 doi:10.1016/j.jallcom.2014.08.212]
  
Brandt, R. E., Stevanović, V., Ginley, D. S., & Buonassisi, T. (2015). Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites. MRS Communications, 5(02), 265–275. [http://dx.doi.org/10.1557/mrc.2015.26 doi:10.1557/mrc.2015.26]
+
Fleur Legrain and Sergei Manzhos (2015). Aluminum doping improves the energetics of lithium, sodium, and magnesium storage in silicon: A first-principles study. Journal of Power Sources. [https://doi.org/10.1016%2Fj.jpowsour.2014.10.037 doi:10.1016/j.jpowsour.2014.10.037]
  
Longo, R. C., Kong, F. T., KC, S., Park, M. S., Yoon, J., Yeon, D.-H., … Cho, K. (2014). Phase stability of Li–Mn–O oxides as cathode materials for Li-ion batteries: insights from ab initio calculations. Physical Chemistry Chemical Physics, 16(23), 11233. [http://dx.doi.org/10.1039/c4cp00937a doi:10.1039/c4cp00937a]
+
Tomofumi Tada, Seiji Takemoto, Satoru Matsuishi, and Hideo Hosono (2014). ChemInform Abstract: High-Throughput ab initio Screening for Two-Dimensional Electride Materials.. {ChemInform} 45(48). [https://doi.org/10.1002%2Fchin.201448002 doi:10.1002/chin.201448002]
  
Zhu, H., Sun, W., Armiento, R., Lazic, P., & Ceder, G. (2014). Band structure engineering through orbital interaction for enhanced thermoelectric power factor. Appl. Phys. Lett., 104(8), 082107. [http://dx.doi.org/10.1063/1.4866861 doi:10.1063/1.4866861]
+
Geoffroy Hautier, Anna Miglio, David Waroquiers, Gian-Marco Rignanese, and Xavier Gonze (2014). How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis. Chemistry of Materials 26(19). [https://doi.org/10.1021%2Fcm404079a doi:10.1021/cm404079a]
  
KC, S., Longo, R. C., Xiong, K., & Cho, K. (2014). Point defects in garnet-type solid electrolyte (c-Li7La3Zr2O12) for Li-ion batteries. Solid State Ionics, 261, 100–105. [http://dx.doi.org/10.1016/j.ssi.2014.04.021 doi:10.1016/j.ssi.2014.04.021]
+
Muratahan Aykol and C. Wolverton (2014). Publisher\textquotesingles Note: Local environment dependentGGA$\mathplus$Umethod for accurate thermochemistry of transition metal compounds [Phys. Rev. B90, 115105 (2014)]. Physical Review B 90(11). [https://doi.org/10.1103%2Fphysrevb.90.119904 doi:10.1103/physrevb.90.119904]
  
Devidas, T. R., Chandra Shekar, N. V., Sundar, C. S., Chithaiah, P., Sorb, Y. A., Bhadram, V. S., … Rao, C. N. R. (2014). Pressure-induced structural changes and insulator-metal transition in layered bismuth triiodide, BiI 3 : a combined experimental and theoretical study . J. Phys.: Condens. Matter, 26(27), 275502. [http://dx.doi.org/10.1088/0953-8984/26/27/275502 doi:10.1088/0953-8984/26/27/275502]
+
Santosh KC, Roberto C. Longo, Ka Xiong, and Kyeongjae Cho (2014). Point defects in garnet-type solid electrolyte (c-Li7La3Zr2O12) for Li-ion batteries. Solid State Ionics. [https://doi.org/10.1016%2Fj.ssi.2014.04.021 doi:10.1016/j.ssi.2014.04.021]
  
Huang, J., Valenzano, L., Singh, T. V., Pandey, R., & Sant, G. (2014). Influence of (Al, Fe, Mg) Impurities on Triclinic Ca 3 SiO 5 : Interpretations from DFT Calculations . Crystal Growth & Design, 14(5), 2158–2171. [http://dx.doi.org/10.1021/cg401647f doi:10.1021/cg401647f]
+
Xiaosheng Tang, Xiayin Yao, Yu Chen, Bohang Song, Dan Zhou, Junhua Kong, Chenyang Zhao, and Xuehong Lu (2014). CuInZnS-decorated graphene as a high-rate durable anode for lithium-ion batteries. Journal of Power Sources. [https://doi.org/10.1016%2Fj.jpowsour.2014.01.107 doi:10.1016/j.jpowsour.2014.01.107]
  
He, K., Zhou, Y., Gao, P., Wang, L., Pereira, N., Amatucci, G. G., … Su, D. (2014). Sodiation via Heterogeneous Disproportionation in FeF 2 Electrodes for Sodium-Ion Batteries . ACS Nano, 8(7), 7251–7259. [http://dx.doi.org/10.1021/nn502284y doi:10.1021/nn502284y]
+
J. B. Varley, V. Lordi, A. Miglio, and G. Hautier (2014). Electronic structure and defect properties ofB6Ofrom hybrid functional and many-body perturbation theory calculations: A possible ambipolar transparent conductor. Physical Review B 90(4). [https://doi.org/10.1103%2Fphysrevb.90.045205 doi:10.1103/physrevb.90.045205]
  
Kan, M., Adhikari, S., & Sun, Q. (2014). Ferromagnetism in MnX2 (X = S, Se) monolayers. Physical Chemistry Chemical Physics, 16(10), 4990. [http://dx.doi.org/10.1039/c3cp55146f doi:10.1039/c3cp55146f]
+
A. R. Khabibullin and L. M. Woods (2014). Ab Initio Investigation of Bi-Rich Bi1\textendashx Sb x Alloys. Journal of Electronic Materials 43(9). [https://doi.org/10.1007%2Fs11664-014-3276-1 doi:10.1007/s11664-014-3276-1]
  
Bilalbegovi , G., Maksimovi , A., & Moha ek-Gro ev, V. (2014). Do cement nanoparticles exist in space? Monthly Notices of the Royal Astronomical Society, 442(2), 1319–1325. [http://dx.doi.org/10.1093/mnras/stu869 doi:10.1093/mnras/stu869]
+
G. Bilalbegovi{\'{c}}, A. Maksimovi{\'{c}}, and V. Moha{\v{c}}ek-Gro{\v{s}}ev (2014). Do cement nanoparticles exist in space?. Monthly Notices of the Royal Astronomical Society 442(2). [https://doi.org/10.1093%2Fmnras%2Fstu869 doi:10.1093/mnras/stu869]
  
Fondell, M., Jacobsson, T. J., Boman, M., & Edvinsson, T. (2014). Optical quantum confinement in low dimensional hematite. J. Mater. Chem. A, 2(10), 3352. [http://dx.doi.org/10.1039/c3ta14846g doi:10.1039/c3ta14846g]
+
Ravi Chinnappan (2014). Thermodynamic stability of oxide phases of Fe\textendashCr based ODS steels via quantum mechanical calculations. Calphad. [https://doi.org/10.1016%2Fj.calphad.2013.12.008 doi:10.1016/j.calphad.2013.12.008]
  
Armiento, R., Kozinsky, B., Hautier, G., Fornari, M., & Ceder, G. (2014). High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability. Phys. Rev. B, 89(13). [http://dx.doi.org/10.1103/physrevb.89.134103 doi:10.1103/physrevb.89.134103]
+
T R Devidas, N V Chandra Shekar, C S Sundar, P Chithaiah, Y A Sorb, V S Bhadram, N Chandrabhas, K Pal, U V Waghmare, and C N R Rao (2014). Pressure-induced structural changes and insulator-metal transition in layered bismuth triiodide, BiI3: a combined experimental and theoretical study. Journal of Physics: Condensed Matter 26(27). [https://doi.org/10.1088%2F0953-8984%2F26%2F27%2F275502 doi:10.1088/0953-8984/26/27/275502]
  
Tang, X., Yao, X., Chen, Y., Song, B., Zhou, D., Kong, J., … Lu, X. (2014). CuInZnS-decorated graphene as a high-rate durable anode for lithium-ion batteries. Journal of Power Sources, 257, 90–95. [http://dx.doi.org/10.1016/j.jpowsour.2014.01.107 doi:10.1016/j.jpowsour.2014.01.107]
+
Kai He, Yongning Zhou, Peng Gao, Liping Wang, Nathalie Pereira, Glenn G. Amatucci, Kyung-Wan Nam, Xiao-Qing Yang, Yimei Zhu, Feng Wang, and Dong Su (2014). Sodiation via Heterogeneous Disproportionation in FeF2 Electrodes for Sodium-Ion Batteries. {ACS} Nano 8(7). [https://doi.org/10.1021%2Fnn502284y doi:10.1021/nn502284y]
  
Tada, T., Takemoto, S., Matsuishi, S., & Hosono, H. (2014). ChemInform Abstract: High-Throughput ab initio Screening for Two-Dimensional Electride Materials. ChemInform, 45(48), no–no. [http://dx.doi.org/10.1002/chin.201448002 doi:10.1002/chin.201448002]
+
Jason K. Ellis, Xiao-Dong Wen, and Richard L. Martin (2014). Investigation of Thorium Salts As Candidate Materials for Direct Observation of the 229mTh Nuclear Transition. Inorganic Chemistry 53(13). [https://doi.org/10.1021%2Fic500570u doi:10.1021/ic500570u]
  
Chaudhry, A., Boutchko, R., Chourou, S., Zhang, G., Grønbech-Jensen, N., & Canning, A. (2014). First-principles study of luminescence in Eu    2 +    -doped inorganic scintillators . Phys. Rev. B, 89(15). [http://dx.doi.org/10.1103/physrevb.89.155105 doi:10.1103/physrevb.89.155105]
+
A. Chaudhry, R. Boutchko, S. Chourou, G. Zhang, N. Gr{\o}nbech-Jensen, and A. Canning (2014). First-principles study of luminescence in Eu2$\mathplus$-doped inorganic scintillators. Physical Review B 89(15). [https://doi.org/10.1103%2Fphysrevb.89.155105 doi:10.1103/physrevb.89.155105]
  
Khabibullin, A. R., & Woods, L. M. (2014). Ab Initio Investigation of Bi-Rich Bi1–x Sb x Alloys. Journal of Elec Materi, 43(9), 3110–3116. [http://dx.doi.org/10.1007/s11664-014-3276-1 doi:10.1007/s11664-014-3276-1]
+
Reza Darvishi Kamachali, Efim Borukhovich, Nicholas Hatcher, and Ingo Steinbach (2014). DFT-supported phase-field study on the effect of mechanically driven fluxes in Ni4Ti3precipitation. Modelling and Simulation in Materials Science and Engineering 22(3). [https://doi.org/10.1088%2F0965-0393%2F22%2F3%2F034003 doi:10.1088/0965-0393/22/3/034003]
  
Hautier, G., Miglio, A., Waroquiers, D., Rignanese, G.-M., & Gonze, X. (2014). How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis. Chemistry of Materials, 26(19), 5447–5458. [http://dx.doi.org/10.1021/cm404079a doi:10.1021/cm404079a]
+
R. Armiento, B. Kozinsky, G. Hautier, M. Fornari, and G. Ceder (2014). High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability. Physical Review B 89(13). [https://doi.org/10.1103%2Fphysrevb.89.134103 doi:10.1103/physrevb.89.134103]
  
Aykol, M., & Wolverton, C. (2014). Publisher’s Note: Local environment dependent  GGA + U  method for accurate thermochemistry of transition metal compounds [Phys. Rev. B 90 , 115105 (2014)] . Phys. Rev. B, 90(11). [http://dx.doi.org/10.1103/physrevb.90.119904 doi:10.1103/physrevb.90.119904]
+
Jian Huang, Loredana Valenzano, Tajendra Vir Singh, Ravindra Pandey, and Gaurav Sant (2014). Influence of (Al, Fe, Mg) Impurities on Triclinic Ca3SiO5: Interpretations from DFT Calculations. Crystal Growth {\&} Design 14(5). [https://doi.org/10.1021%2Fcg401647f doi:10.1021/cg401647f]
  
Chinnappan, R. (2014). Thermodynamic stability of oxide phases of Fe–Cr based ODS steels via quantum mechanical calculations. Calphad, 45, 188–193. [http://dx.doi.org/10.1016/j.calphad.2013.12.008 doi:10.1016/j.calphad.2013.12.008]
+
Hong Zhu, Wenhao Sun, Rickard Armiento, Predrag Lazic, and Gerbrand Ceder (2014). Band structure engineering through orbital interaction for enhanced thermoelectric power factor. Applied Physics Letters 104(8). [https://doi.org/10.1063%2F1.4866861 doi:10.1063/1.4866861]
  
Hoang, K., & Johannes, M. D. (2014). Defect chemistry in layered transition-metal oxides from screened hybrid density functional calculations. J. Mater. Chem. A, 2(15), 5224–5235. [http://dx.doi.org/10.1039/c4ta00673a doi:10.1039/c4ta00673a]
+
P.-c. Tsai, W.-D. Hsu, and S.-k. Lin (2014). Atomistic Structure and Ab Initio Electrochemical Properties of Li4Ti5O12 Defect Spinel for Li Ion Batteries. Journal of the Electrochemical Society 161(3). [https://doi.org/10.1149%2F2.095403jes doi:10.1149/2.095403jes]
  
Kamachali, R. D., Borukhovich, E., Hatcher, N., & Steinbach, I. (2014). DFT-supported phase-field study on the effect of mechanically driven fluxes in Ni 4 Ti 3 precipitation . Modelling Simul. Mater. Sci. Eng., 22(3), 034003. [http://dx.doi.org/10.1088/0965-0393/22/3/034003 doi:10.1088/0965-0393/22/3/034003]
+
R. C. Longo, F. T. Kong, Santosh KC, M. S. Park, J. Yoon, D.-H. Yeon, J.-H. Park, S.-G. Doo, and K. Cho (2014). Phase stability of Li\textendashMn\textendashO oxides as cathode materials for Li-ion batteries: insights from ab initio calculations. Phys. Chem. Chem. Phys. 16(23). [https://doi.org/10.1039%2Fc4cp00937a doi:10.1039/c4cp00937a]
  
Ellis, J. K., Wen, X.-D., & Martin, R. L. (2014). Investigation of Thorium Salts As Candidate Materials for Direct Observation of the  229 m  Th Nuclear Transition . Inorg. Chem., 53(13), 6769–6774. [http://dx.doi.org/10.1021/ic500570u doi:10.1021/ic500570u]
+
Min Kan, Subash Adhikari, and Qiang Sun (2014). Ferromagnetism in MnX2 (X = S, Se) monolayers. Physical Chemistry Chemical Physics 16(10). [https://doi.org/10.1039%2Fc3cp55146f doi:10.1039/c3cp55146f]
  
Varley, J. B., Lordi, V., Miglio, A., & Hautier, G. (2014). Electronic structure and defect properties of    B  6  O  from hybrid functional and many-body perturbation theory calculations: A possible ambipolar transparent conductor . Phys. Rev. B, 90(4). [http://dx.doi.org/10.1103/physrevb.90.045205 doi:10.1103/physrevb.90.045205]
+
Khang Hoang and Michelle D. Johannes (2014). Defect chemistry in layered transition-metal oxides from screened hybrid density functional calculations. J. Mater. Chem. A 2(15). [https://doi.org/10.1039%2Fc4ta00673a doi:10.1039/c4ta00673a]
  
Qiao, R., Lucas, I. T., Karim, A., Syzdek, J., Liu, X., Chen, W., … Yang, W. (2014). Distinct Solid-Electrolyte-Interphases on Sn (100) and (001) Electrodes Studied by Soft X-Ray Spectroscopy. Adv. Mater. Interfaces, 1(3), n/a–n/a. [http://dx.doi.org/10.1002/admi.201300115 doi:10.1002/admi.201300115]
+
Mattis Fondell, T. Jesper Jacobsson, Mats Boman, and Tomas Edvinsson (2014). Optical quantum confinement in low dimensional hematite. J. Mater. Chem. A 2(10). [https://doi.org/10.1039%2Fc3ta14846g doi:10.1039/c3ta14846g]
  
Tsai, P. -c., Hsu, W.-D., & Lin, S. -k. (2013). Atomistic Structure and Ab Initio Electrochemical Properties of Li4Ti5O12 Defect Spinel for Li Ion Batteries. Journal of the Electrochemical Society, 161(3), A439–A444. [http://dx.doi.org/10.1149/2.095403jes doi:10.1149/2.095403jes]
+
Qingfeng Zeng, Junhui Peng, Artem R. Oganov, Qiang Zhu, Congwei Xie, Xiaodong Zhang, Dong Dong, Litong Zhang, and Laifei Cheng (2013). Prediction of stable hafnium carbides: Stoichiometries, mechanical properties, and electronic structure. Physical Review B 88(21). [https://doi.org/10.1103%2Fphysrevb.88.214107 doi:10.1103/physrevb.88.214107]
  
Al-Maghrabi, M. A., Suzuki, J., Sanderson, R. J., Chevrier, V. L., Dunlap, R. A., & Dahn, J. R. (2013). Combinatorial Studies of Si1-xOx as a Potential Negative Electrode Material for Li-Ion Battery Applications. Journal of the Electrochemical Society, 160(9), A1587–A1593. [http://dx.doi.org/10.1149/2.115309jes doi:10.1149/2.115309jes]
+
Wei Xie, Wei Xiong, Chris A. Marianetti, and Dane Morgan (2013). Correlation and relativistic effects in U metal and U-Zr alloy: Validation ofab initioapproaches. Physical Review B 88(23). [https://doi.org/10.1103%2Fphysrevb.88.235128 doi:10.1103/physrevb.88.235128]
  
Martinez de la Hoz, J. M., Leung, K., & Balbuena, P. B. (2013). Reduction Mechanisms of Ethylene Carbonate on Si Anodes of Lithium-Ion Batteries: Effects of Degree of Lithiation and Nature of Exposed Surface. ACS Applied Materials & Interfaces, 5(24), 13457–13465. [http://dx.doi.org/10.1021/am404365r doi:10.1021/am404365r]
+
Julibeth M. Martinez Hoz, Kevin Leung, and Perla B. Balbuena (2013). Reduction Mechanisms of Ethylene Carbonate on Si Anodes of Lithium-Ion Batteries: Effects of Degree of Lithiation and Nature of Exposed Surface. {ACS} Applied Materials {\&} Interfaces 5(24). [https://doi.org/10.1021%2Fam404365r doi:10.1021/am404365r]
  
Meinert, M., Hübner, T., Schmalhorst, J., Reiss, G., & Arenholz, E. (2013). Phase separation in Fe2CrSi thin films. Journal of Applied Physics, 114(11), 113908. [http://dx.doi.org/10.1063/1.4821972 doi:10.1063/1.4821972]
+
Pranab Sarker, Dixit Prasher, Nicolas Gaillard, and Muhammad N. Huda (2013). Predicting a new photocatalyst and its electronic properties by density functional theory. Journal of Applied Physics 114(13). [https://doi.org/10.1063%2F1.4821429 doi:10.1063/1.4821429]
  
Sarker, P., Prasher, D., Gaillard, N., & Huda, M. N. (2013). Predicting a new photocatalyst and its electronic properties by density functional theory. Journal of Applied Physics, 114(13), 133508. [http://dx.doi.org/10.1063/1.4821429 doi:10.1063/1.4821429]
+
M. Kan, J. Zhou, Q. Sun, Y. Kawazoe, and P. Jena (2013). The Intrinsic Ferromagnetism in a MnO2 Monolayer. The Journal of Physical Chemistry Letters 4(20). [https://doi.org/10.1021%2Fjz4017848 doi:10.1021/jz4017848]
  
Wang, Y., Zhang, Y.-Y., Tang, J., Wu, H., Xu, M., Peng, Z., … Zheng, G. (2013). Simultaneous Etching and Doping of TiO 2 Nanowire Arrays for Enhanced Photoelectrochemical Performance . ACS Nano, 7(10), 9375–9383. [http://dx.doi.org/10.1021/nn4040876 doi:10.1021/nn4040876]
+
Markus Meinert and Manuel P. Geisler (2013). Phase stability of chromium based compensated ferrimagnets with inverse Heusler structure. Journal of Magnetism and Magnetic Materials. [https://doi.org/10.1016%2Fj.jmmm.2013.04.025 doi:10.1016/j.jmmm.2013.04.025]
  
Doeff, M. M., Cabana, J., & Shirpour, M. (2013). Titanate Anodes for Sodium Ion Batteries. J Inorg Organomet Polym, 24(1), 5–14. [http://dx.doi.org/10.1007/s10904-013-9977-8 doi:10.1007/s10904-013-9977-8]
+
Yongcheng Wang, Yue-Yu Zhang, Jing Tang, Haoyu Wu, Ming Xu, Zheng Peng, Xin-Gao Gong, and Gengfeng Zheng (2013). Simultaneous Etching and Doping of TiO2 Nanowire Arrays for Enhanced Photoelectrochemical Performance. {ACS} Nano 7(10). [https://doi.org/10.1021%2Fnn4040876 doi:10.1021/nn4040876]
  
Meinert, M., & Geisler, M. P. (2013). Phase stability of chromium based compensated ferrimagnets with inverse Heusler structure. Journal of Magnetism and Magnetic Materials, 341, 72–74. [http://dx.doi.org/10.1016/j.jmmm.2013.04.025 doi:10.1016/j.jmmm.2013.04.025]
+
Marca M. Doeff, Jordi Cabana, and Mona Shirpour (2013). Titanate Anodes for Sodium Ion Batteries. Journal of Inorganic and Organometallic Polymers and Materials 24(1). [https://doi.org/10.1007%2Fs10904-013-9977-8 doi:10.1007/s10904-013-9977-8]
  
Zeng, Q., Peng, J., Oganov, A. R., Zhu, Q., Xie, C., Zhang, X., … Cheng, L. (2013). Prediction of stable hafnium carbides: Stoichiometries, mechanical properties, and electronic structure. Phys. Rev. B, 88(21). [http://dx.doi.org/10.1103/physrevb.88.214107 doi:10.1103/physrevb.88.214107]
+
Markus Meinert, Torsten Hübner, Jan Schmalhorst, Günter Reiss, and Elke Arenholz (2013). Phase separation in Fe2CrSi thin films. Journal of Applied Physics 114(11). [https://doi.org/10.1063%2F1.4821972 doi:10.1063/1.4821972]
  
Xie, W., Xiong, W., Marianetti, C. A., & Morgan, D. (2013). Correlation and relativistic effects in U metal and U-Zr alloy: Validation of ab initio approaches . Phys. Rev. B, 88(23). [http://dx.doi.org/10.1103/physrevb.88.235128 doi:10.1103/physrevb.88.235128]
+
N.G. Hörmann and A. Gro{\ss} (2013). Stability, composition and properties of Li2FeSiO4 surfaces studied by DFT. Journal of Solid State Electrochemistry 18(5). [https://doi.org/10.1007%2Fs10008-013-2189-x doi:10.1007/s10008-013-2189-x]
  
Kan, M., Zhou, J., Sun, Q., Kawazoe, Y., & Jena, P. (2013). The Intrinsic Ferromagnetism in a MnO 2 Monolayer . The Journal of Physical Chemistry Letters, 4(20), 3382–3386. [http://dx.doi.org/10.1021/jz4017848 doi:10.1021/jz4017848]
+
M. A. Al-Maghrabi, J. Suzuki, R. J. Sanderson, V. L. Chevrier, R. A. Dunlap, and J. R. Dahn (2013). Combinatorial Studies of Si1-xOx as a Potential Negative Electrode Material for Li-Ion Battery Applications. Journal of the Electrochemical Society 160(9). [https://doi.org/10.1149%2F2.115309jes doi:10.1149/2.115309jes]
  
Sharma, V., Pilania, G., Rossetti, G. A., Slenes, K., & Ramprasad, R. (2013). Comprehensive examination of dopants and defects in BaTiO    3  from first principles . Phys. Rev. B, 87(13). [http://dx.doi.org/10.1103/physrevb.87.134109 doi:10.1103/physrevb.87.134109]
+
V. Sharma, G. Pilania, G. A. Rossetti, K. Slenes, and R. Ramprasad (2013). Comprehensive examination of dopants and defects in BaTiO3from first principles. Physical Review B 87(13). [https://doi.org/10.1103%2Fphysrevb.87.134109 doi:10.1103/physrevb.87.134109]
  
Castelli, I. E., Olsen, T., Datta, S., Landis, D. D., Dahl, S., Thygesen, K. S., & Jacobsen, K. W. (2012). Computational screening of perovskite metal oxides for optimal solar light capture. Energy Environ. Sci., 5(2), 5814–5819. [http://dx.doi.org/10.1039/c1ee02717d doi:10.1039/c1ee02717d]
+
J. R. Rustad (2012). Density functional calculations of the enthalpies of formation of rare-earth orthophosphates. American Mineralogist 97(5-6). [https://doi.org/10.2138%2Fam.2012.3948 doi:10.2138/am.2012.3948]
  
Rustad, J. R. (2012). Density functional calculations of the enthalpies of formation of rare-earth orthophosphates. American Mineralogist, 97(5-6), 791–799. [http://dx.doi.org/10.2138/am.2012.3948 doi:10.2138/am.2012.3948]
+
Ivano E. Castelli, Thomas Olsen, Soumendu Datta, David D. Landis, S{\o}ren Dahl, Kristian S. Thygesen, and Karsten W. Jacobsen (2012). Computational screening of perovskite metal oxides for optimal solar light capture. Energy Environ. Sci. 5(2). [https://doi.org/10.1039%2Fc1ee02717d doi:10.1039/c1ee02717d]
  
Tran, T. T., & Obrovac, M. N. (2011). Alloy Negative Electrodes for High Energy Density Metal-Ion Cells. Journal of The Electrochemical Society, 158(12), A1411. [http://dx.doi.org/10.1149/2.083112jes doi:10.1149/2.083112jes]
+
Tuan T. Tran and M. N. Obrovac (2011). Alloy Negative Electrodes for High Energy Density Metal-Ion Cells. Journal of The Electrochemical Society 158(12). [https://doi.org/10.1149%2F2.083112jes doi:10.1149/2.083112jes]

Revision as of 02:59, 13 January 2018


MP Center

Kiran Mathew, Joseph H. Montoya, Alireza Faghaninia, Shyam Dwarakanath, Muratahan Aykol, Hanmei Tang, Iek-heng Chu, Tess Smidt, Brandon Bocklund, Matthew Horton, John Dagdelen, Brandon Wood, Zi-Kui Liu, Jeffrey Neaton, Shyue Ping Ong, Kristin Persson, and Anubhav Jain (2017). Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows. Computational Materials Science. doi:10.1016/j.commatsci.2017.07.030

Ru Chen, Hoi Chun Po, Jeffrey B. Neaton, and Ashvin Vishwanath (2017). Topological materials discovery using electron filling constraints. Nature Physics 14(1). doi:10.1038/nphys4277

Aniketa Shinde, Santosh K. Suram, Qimin Yan, Lan Zhou, Arunima K. Singh, Jie Yu, Kristin A. Persson, Jeffrey B. Neaton, and John M. Gregoire (2017). Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments. {ACS} Energy Letters 2(10). doi:10.1021/acsenergylett.7b00607

I. S. Winter, M. Jong, M. Asta, and D. C. Chrzan (2017). Computing elastic anisotropy to discover gum-metal-like structural alloys. Physical Review Materials 1(3). doi:10.1103/physrevmaterials.1.030601

I. S. Winter, T. Tsuru, and D. C. Chrzan (2017). Lattice softening in body-centered-cubic lithium-magnesium alloys. Physical Review Materials 1(3). doi:10.1103/physrevmaterials.1.033606

John Dagdelen, Joseph Montoya, Maarten Jong, and Kristin Persson (2017). Computational prediction of new auxetic materials. Nature Communications 8(1). doi:10.1038/s41467-017-00399-6

Xiaohui Qu, Yong Zhang, Nav Nidhi Rajput, Anubhav Jain, Edward Maginn, and Kristin A. Persson (2017). Computational Design of New Magnesium Electrolytes with Improved Properties. The Journal of Physical Chemistry C 121(30). doi:10.1021/acs.jpcc.7b04516

Maarten Jong, Ian Winter, D. C. Chrzan, and Mark Asta (2017). Ideal strength and ductility in metals from second- and third-order elastic constants. Physical Review B 96(1). doi:10.1103/physrevb.96.014105

Francesco Ricci, Wei Chen, Umut Aydemir, G. Jeffrey Snyder, Gian-Marco Rignanese, Anubhav Jain, and Geoffroy Hautier (2017). An ab initio electronic transport database for inorganic materials. Scientific Data. doi:10.1038/sdata.2017.85

Cormac Toher, Corey Oses, Jose J. Plata, David Hicks, Frisco Rose, Ohad Levy, Maarten Jong, Mark Asta, Marco Fornari, Marco Buongiorno Nardelli, and Stefano Curtarolo (2017). Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids. Physical Review Materials 1(1). doi:10.1103/physrevmaterials.1.015401

Thomas Angsten, Lane W. Martin, and Mark Asta (2017). Orientation-dependent properties of epitaxially strained perovskite oxide thin films: Insights from first-principles calculations. Physical Review B 95(17). doi:10.1103/physrevb.95.174110

Guodong Li, Umut Aydemir, Max Wood, William A. Goddard, Pengcheng Zhai, Qingjie Zhang, and G. Jeffrey Snyder (2017). Defect-Controlled Electronic Structure and Phase Stability in Thermoelectric Skutterudite CoSb3. Chemistry of Materials 29(9). doi:10.1021/acs.chemmater.7b00559

Joseph H. Montoya and Kristin A. Persson (2017). A high-throughput framework for determining adsorption energies on solid surfaces. npj Computational Materials 3(1). doi:10.1038/s41524-017-0017-z

Qimin Yan, Jie Yu, Santosh K. Suram, Lan Zhou, Aniketa Shinde, Paul F. Newhouse, Wei Chen, Guo Li, Kristin A. Persson, John M. Gregoire, and Jeffrey B. Neaton (2017). Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment. Proceedings of the National Academy of Sciences 114(12). doi:10.1073/pnas.1619940114

Zachary M. Gibbs, Francesco Ricci, Guodong Li, Hong Zhu, Kristin Persson, Gerbrand Ceder, Geoffroy Hautier, Anubhav Jain, and G. Jeffrey Snyder (2017). Effective mass and Fermi surface complexity factor from ab initio band structure calculations. npj Computational Materials 3(1). doi:10.1038/s41524-017-0013-3

Guodong Li, Umut Aydemir, Max Wood, William A. Goddard, Pengcheng Zhai, Qingjie Zhang, and G. Jeffrey Snyder (2017). Ideal Strength and Deformation Mechanism in High-Efficiency Thermoelectric SnSe. Chemistry of Materials 29(5). doi:10.1021/acs.chemmater.7b00279

I. S. Winter, M. Poschmann, T. Tsuru, and D. C. Chrzan (2017). Dislocations near elastic instability in high-pressure body-centered-cubic magnesium. Physical Review B 95(6). doi:10.1103/physrevb.95.064107

Daniil A. Kitchaev, Stephen T. Dacek, Wenhao Sun, and Gerbrand Ceder (2017). Thermodynamics of Phase Selection in MnO2 Framework Structures through Alkali Intercalation and Hydration. Journal of the American Chemical Society 139(7). doi:10.1021/jacs.6b11301

Ioannis Petousis, David Mrdjenovich, Eric Ballouz, Miao Liu, Donald Winston, Wei Chen, Tanja Graf, Thomas D. Schladt, Kristin A. Persson, and Fritz B. Prinz (2017). High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials. Scientific Data. doi:10.1038/sdata.2016.134

Alireza Faghaninia, Guodong Yu, Umut Aydemir, Max Wood, Wei Chen, Gian-Marco Rignanese, G. Jeffrey Snyder, Geoffroy Hautier, and Anubhav Jain (2017). A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions. Physical Chemistry Chemical Physics 19(9). doi:10.1039/c7cp00437k

Pinku Nath, Jose J. Plata, Demet Usanmaz, Rabih Al Rahal Al Orabi, Marco Fornari, Marco Buongiorno Nardelli, Cormac Toher, and Stefano Curtarolo (2016). High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation. Computational Materials Science. doi:10.1016/j.commatsci.2016.07.043

Bharat Medasani, Anthony Gamst, Hong Ding, Wei Chen, Kristin A Persson, Mark Asta, Andrew Canning, and Maciej Haranczyk (2016). Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning. npj Computational Materials 2(1). doi:10.1038/s41524-016-0001-z

W. Sun, S. T. Dacek, S. P. Ong, G. Hautier, A. Jain, W. D. Richards, A. C. Gamst, K. A. Persson, and G. Ceder (2016). The thermodynamic scale of inorganic crystalline metastability. Science Advances 2(11). doi:10.1126/sciadv.1600225

Maarten Jong, Wei Chen, Randy Notestine, Kristin Persson, Gerbrand Ceder, Anubhav Jain, Mark Asta, and Anthony Gamst (2016). A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds. Scientific Reports 6(1). doi:10.1038/srep34256

Richard Tran, Zihan Xu, Balachandran Radhakrishnan, Donald Winston, Wenhao Sun, Kristin A. Persson, and Shyue Ping Ong (2016). Surface energies of elemental crystals. Scientific Data. doi:10.1038/sdata.2016.80

Joshua C. Agar, Shishir Pandya, Ruijuan Xu, Ajay K. Yadav, Zhiqi Liu, Thomas Angsten, Sahar Saremi, Mark Asta, R. Ramesh, and Lane W. Martin (2016). Frontiers in strain-engineered multifunctional ferroic materials. {MRS} Communications 6(03). doi:10.1557/mrc.2016.29

Ziqin Rong, Daniil Kitchaev, Pieremanuele Canepa, Wenxuan Huang, and Gerbrand Ceder (2016). An efficient algorithm for finding the minimum energy path for cation migration in ionic materials. The Journal of Chemical Physics 145(7). doi:10.1063/1.4960790

Xiaohui Qu and Kristin A. Persson (2016). Toward Accurate Modeling of the Effect of Ion-Pair Formation on Solute Redox Potential. Journal of Chemical Theory and Computation 12(9). doi:10.1021/acs.jctc.6b00289

Joanne Hill, Gregory Mulholland, Kristin Persson, Ram Seshadri, Chris Wolverton, and Bryce Meredig (2016). Materials science with large-scale data and informatics: Unlocking new opportunities. {MRS} Bulletin 41(05). doi:10.1557/mrs.2016.93

Wolfgang G. Zeier, Jennifer Schmitt, Geoffroy Hautier, Umut Aydemir, Zachary M. Gibbs, Claudia Felser, and G. Jeffrey Snyder (2016). Engineering half-Heusler thermoelectric materials using Zintl chemistry. Nature Reviews Materials 1(6). doi:10.1038/natrevmats.2016.32

Kai-Yang Niu, Miao Liu, Kristin A. Persson, Yu Han, and Haimei Zheng (2016). Strain-Mediated Interfacial Dynamics during Au\textendashPbS Core\textendashShell Nanostructure Formation. {ACS} Nano 10(6). doi:10.1021/acsnano.6b02331

Hong Ding, Shyam S. Dwaraknath, Lauren Garten, Paul Ndione, David Ginley, and Kristin A. Persson (2016). Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection. {ACS} Applied Materials {\&} Interfaces 8(20). doi:10.1021/acsami.6b01630

Niya Sa, Tiffany L. Kinnibrugh, Hao Wang, Gopalakrishnan Sai Gautam, Karena W. Chapman, John T. Vaughey, Baris Key, Timothy T. Fister, John W. Freeland, Danielle L. Proffit, Peter J. Chupas, Gerbrand Ceder, Javier G. Bareno, Ira D. Bloom, and Anthony K. Burrell (2016). Structural Evolution of Reversible Mg Insertion into a Bilayer Structure of V2O5$\cdotp$nH2O Xerogel Material. Chemistry of Materials 28(9). doi:10.1021/acs.chemmater.6b00026

Wolfgang G. Zeier, Alex Zevalkink, Zachary M. Gibbs, Geoffroy Hautier, Mercouri G. Kanatzidis, and G. Jeffrey Snyder (2016). Thinking Like a Chemist: Intuition in Thermoelectric Materials. Angewandte Chemie International Edition 55(24). doi:10.1002/anie.201508381

Anubhav Jain, Geoffroy Hautier, Shyue Ping Ong, and Kristin Persson (2016). New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships. Journal of Materials Research 31(08). doi:10.1557/jmr.2016.80

Anubhav Jain, Kristin A. Persson, and Gerbrand Ceder (2016). Research Update: The materials genome initiative: Data sharing and the impact of collaborative ab initio databases. {APL} Materials 4(5). doi:10.1063/1.4944683

Ioannis Petousis, Wei Chen, Geoffroy Hautier, Tanja Graf, Thomas D. Schladt, Kristin A. Persson, and Fritz B. Prinz (2016). Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index. Physical Review B 93(11). doi:10.1103/physrevb.93.115151

Guodong Li, Saurabh Bajaj, Umut Aydemir, Shiqiang Hao, Hai Xiao, William A. Goddard, Pengcheng Zhai, Qingjie Zhang, and G. Jeffrey Snyder (2016). p-Type Co Interstitial Defects in Thermoelectric Skutterudite CoSb3 Due to the Breakage of Sb4-Rings. Chemistry of Materials 28(7). doi:10.1021/acs.chemmater.6b00112

Aiming Yan, Wei Chen, Colin Ophus, Jim Ciston, Yuyuan Lin, Kristin Persson, and Alex Zettl (2016). Identifying different stacking sequences in few-layer CVD-grownMoS2by low-energy atomic-resolution scanning transmission electron microscopy. Physical Review B 93(4). doi:10.1103/physrevb.93.041420

Anubhav Jain, Yongwoo Shin, and Kristin A. Persson (2016). Computational predictions of energy materials using density functional theory. Nature Reviews Materials 1(1). doi:10.1038/natrevmats.2015.4

Sang-Don Han, Nav Nidhi Rajput, Xiaohui Qu, Baofei Pan, Meinan He, Magali S. Ferrandon, Chen Liao, Kristin A. Persson, and Anthony K. Burrell (2016). Origin of Electrochemical, Structural, and Transport Properties in Nonaqueous Zinc Electrolytes. {ACS} Applied Materials {\&} Interfaces 8(5). doi:10.1021/acsami.5b10024

Miao Liu, Anubhav Jain, Ziqin Rong, Xiaohui Qu, Pieremanuele Canepa, Rahul Malik, Gerbrand Ceder, and Kristin A. Persson (2016). Evaluation of sulfur spinel compounds for multivalent battery cathode applications. Energy {\&} Environmental Science 9(10). doi:10.1039/c6ee01731b

Wei Chen, Jan-Hendrik Pöhls, Geoffroy Hautier, Danny Broberg, Saurabh Bajaj, Umut Aydemir, Zachary M. Gibbs, Hong Zhu, Mark Asta, G. Jeffrey Snyder, Bryce Meredig, Mary Anne White, Kristin Persson, and Anubhav Jain (2016). Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment. Journal of Materials Chemistry C 4(20). doi:10.1039/c5tc04339e

Matthew T. Dunstan, Anubhav Jain, Wen Liu, Shyue Ping Ong, Tao Liu, Jeongjae Lee, Kristin A. Persson, Stuart A. Scott, John S. Dennis, and Clare P. Grey (2016). Large scale computational screening and experimental discovery of novel materials for high temperature CO2 capture. Energy {\&} Environmental Science 9(4). doi:10.1039/c5ee03253a

Lan Zhou, Qimin Yan, Jie Yu, Ryan J. R. Jones, Natalie Becerra-Stasiewicz, Santosh K. Suram, Aniketa Shinde, Dan Guevarra, Jeffrey B. Neaton, Kristin A. Persson, and John M. Gregoire (2016). Stability and self-passivation of copper vanadate photoanodes under chemical, electrochemical, and photoelectrochemical operation. Physical Chemistry Chemical Physics 18(14). doi:10.1039/c6cp00473c

Guodong Li, Qi An, Umut Aydemir, William A. Goddard III, Max Wood, Pengcheng Zhai, Qingjie Zhang, and G. Jeffrey Snyder (2016). Enhanced ideal strength of thermoelectric half-Heusler TiNiSn by sub-structure engineering. Journal of Materials Chemistry A 4(38). doi:10.1039/c6ta04123j

Umut Aydemir, Jan-Hendrik Pöhls, Hong Zhu, Geoffroy Hautier, Saurabh Bajaj, Zachary M. Gibbs, Wei Chen, Guodong Li, Saneyuki Ohno, Danny Broberg, Stephen Dongmin Kang, Mark Asta, Gerbrand Ceder, Mary Anne White, Kristin Persson, Anubhav Jain, and G. Jeffrey Snyder (2016). YCuTe2: a member of a new class of thermoelectric materials with CuTe4-based layered structure. Journal of Materials Chemistry A 4(7). doi:10.1039/c5ta10330d

Yanping Liu, Kyle Tom, Xi Wang, Chunming Huang, Hongtao Yuan, Hong Ding, Changhyun Ko, Joonki Suh, Lawrence Pan, Kristin A. Persson, and Jie Yao (2015). Dynamic Control of Optical Response in Layered Metal Chalcogenide Nanoplates. Nano Letters 16(1). doi:10.1021/acs.nanolett.5b04140

P. Huck, D. Gunter, S. Cholia, D. Winston, A. T. N{\textquotesingle}Diaye, and K. Persson (2015). User applications driven by the community contribution framework MPContribs in the Materials Project. Concurrency and Computation: Practice and Experience 28(7). doi:10.1002/cpe.3698

Camilo E. Calderon, Jose J. Plata, Cormac Toher, Corey Oses, Ohad Levy, Marco Fornari, Amir Natan, Michael J. Mehl, Gus Hart, Marco Buongiorno Nardelli, and Stefano Curtarolo (2015). The AFLOW standard for high-throughput materials science calculations. Computational Materials Science. doi:10.1016/j.commatsci.2015.07.019

Christina M. Rost, Edward Sachet, Trent Borman, Ali Moballegh, Elizabeth C. Dickey, Dong Hou, Jacob L. Jones, Stefano Curtarolo, and Jon-Paul Maria (2015). Entropy-stabilized oxides. Nature Communications. doi:10.1038/ncomms9485

Maarten Jong, Wei Chen, Henry Geerlings, Mark Asta, and Kristin Aslaug Persson (2015). A database to enable discovery and design of piezoelectric materials. Scientific Data. doi:10.1038/sdata.2015.53

Ziqin Rong, Rahul Malik, Pieremanuele Canepa, Gopalakrishnan Sai Gautam, Miao Liu, Anubhav Jain, Kristin Persson, and Gerbrand Ceder (2015). Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures. Chemistry of Materials 27(17). doi:10.1021/acs.chemmater.5b02342

Hong Ding, Bharat Medasani, Wei Chen, Kristin A. Persson, Maciej Haranczyk, and Mark Asta (2015). PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds. Computer Physics Communications. doi:10.1016/j.cpc.2015.03.015

Patrick Huck, Anubhav Jain, Dan Gunter, Donald Winston, and Kristin Persson (2015). A Community Contribution Framework for Sharing Materials Data with Materials Project. 2015 {IEEE} 11th International Conference on e-Science. doi:10.1109/escience.2015.75

Xiaohui Qu, Anubhav Jain, Nav Nidhi Rajput, Lei Cheng, Yong Zhang, Shyue Ping Ong, Miriam Brafman, Edward Maginn, Larry A. Curtiss, and Kristin A. Persson (2015). The Electrolyte Genome project: A big data approach in battery materials discovery. Computational Materials Science. doi:10.1016/j.commatsci.2015.02.050

Anubhav Jain, Shyue Ping Ong, Wei Chen, Bharat Medasani, Xiaohui Qu, Michael Kocher, Miriam Brafman, Guido Petretto, Gian-Marco Rignanese, Geoffroy Hautier, Daniel Gunter, and Kristin A. Persson (2015). FireWorks: a dynamic workflow system designed for high-throughput applications. Concurrency and Computation: Practice and Experience 27(17). doi:10.1002/cpe.3505

Bharat Medasani, Maciej Haranczyk, Andrew Canning, and Mark Asta (2015). Vacancy formation energies in metals: A comparison of MetaGGA with LDA and GGA exchange\textendashcorrelation functionals. Computational Materials Science. doi:10.1016/j.commatsci.2015.01.018

Wenhao Sun, Saivenkataraman Jayaraman, Wei Chen, Kristin A. Persson, and Gerbrand Ceder (2015). Nucleation of metastable aragonite CaCO3in seawater. Proceedings of the National Academy of Sciences 112(11). doi:10.1073/pnas.1423898112

Maarten Jong, Wei Chen, Thomas Angsten, Anubhav Jain, Randy Notestine, Anthony Gamst, Marcel Sluiter, Chaitanya Krishna Ande, Sybrand Zwaag, Jose J Plata, Cormac Toher, Stefano Curtarolo, Gerbrand Ceder, Kristin A. Persson, and Mark Asta (2015). Charting the complete elastic properties of inorganic crystalline compounds. Scientific Data. doi:10.1038/sdata.2015.9

Shyue Ping Ong, Shreyas Cholia, Anubhav Jain, Miriam Brafman, Dan Gunter, Gerbrand Ceder, and Kristin A. Persson (2015). The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles. Computational Materials Science. doi:10.1016/j.commatsci.2014.10.037

Nav Nidhi Rajput, Xiaohui Qu, Niya Sa, Anthony K. Burrell, and Kristin A. Persson (2015). The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics. Journal of the American Chemical Society 137(9). doi:10.1021/jacs.5b01004

Lei Cheng, Rajeev S. Assary, Xiaohui Qu, Anubhav Jain, Shyue Ping Ong, Nav Nidhi Rajput, Kristin Persson, and Larry A. Curtiss (2015). Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening. The Journal of Physical Chemistry Letters 6(2). doi:10.1021/jz502319n

Olexandr Isayev, Denis Fourches, Eugene N. Muratov, Corey Oses, Kevin Rasch, Alexander Tropsha, and Stefano Curtarolo (2015). Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints. Chemistry of Materials 27(3). doi:10.1021/cm503507h

Zachary M. Gibbs, Hyun-Sik Kim, Heng Wang, and G. Jeffrey Snyder (2015). Band gap estimation from temperature dependent Seebeck measurement\textemdashDeviations from the 2e$\vert$S$\vert$maxTmax relation. Applied Physics Letters 106(2). doi:10.1063/1.4905922

Lei Cheng, Wei Chen, Martin Kunz, Kristin Persson, Nobumichi Tamura, Guoying Chen, and Marca Doeff (2015). Effect of Surface Microstructure on Electrochemical Performance of Garnet Solid Electrolytes. {ACS} Applied Materials {\&} Interfaces 7(3). doi:10.1021/am508111r

Luis A. Agapito, Stefano Curtarolo, and Marco Buongiorno Nardelli (2015). Reformulation ofDFT$\mathplus$Uas a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery. Physical Review X 5(1). doi:10.1103/physrevx.5.011006

Ivano E. Castelli, Falco Hüser, Mohnish Pandey, Hong Li, Kristian S. Thygesen, Brian Seger, Anubhav Jain, Kristin A. Persson, Gerbrand Ceder, and Karsten W. Jacobsen (2015). Light-Harvesting Materials: New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations (Adv. Energy Mater. 2/2015). Advanced Energy Materials 5(2). doi:10.1002/aenm.201570007

Qimin Yan, Guo Li, Paul F. Newhouse, Jie Yu, Kristin A. Persson, John M. Gregoire, and Jeffrey B. Neaton (2015). Mn2V2O7: An Earth Abundant Light Absorber for Solar Water Splitting. Advanced Energy Materials 5(8). doi:10.1002/aenm.201401840

Jie Yu, Qimin Yan, Wei Chen, Anubhav Jain, Jeffrey B. Neaton, and Kristin A. Persson (2015). First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst. Chemical Communications 51(14). doi:10.1039/c4cc08111k

Miao Liu, Ziqin Rong, Rahul Malik, Pieremanuele Canepa, Anubhav Jain, Gerbrand Ceder, and Kristin A. Persson (2015). Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations. Energy {\&} Environmental Science 8(3). doi:10.1039/c4ee03389b

Jennifer Schmitt, Zachary M. Gibbs, G. Jeffrey Snyder, and Claudia Felser (2015). Resolving the true band gap of ZrNiSn half-Heusler thermoelectric materials. Materials Horizons 2(1). doi:10.1039/c4mh00142g

Anubhav Jain, Geoffroy Hautier, Shyue Ping Ong, Stephen Dacek, and Gerbrand Ceder (2015). Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study. Physical Chemistry Chemical Physics 17(8). doi:10.1039/c5cp00250h

Jae Chul Kim, Dong-Hwa Seo, and Gerbrand Ceder (2015). Theoretical capacity achieved in a LiMn0.5Fe0.4Mg0.1BO3 cathode by using topological disorder. Energy {\&} Environmental Science 8(6). doi:10.1039/c5ee00930h

Hong Zhu, Geoffroy Hautier, Umut Aydemir, Zachary M. Gibbs, Guodong Li, Saurabh Bajaj, Jan-Hendrik Pöhls, Danny Broberg, Wei Chen, Anubhav Jain, Mary Anne White, Mark Asta, G. Jeffrey Snyder, Kristin Persson, and Gerbrand Ceder (2015). Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening. Journal of Materials Chemistry C 3(40). doi:10.1039/c5tc01440a

Sima Aminorroaya Yamini, Heng Wang, Zachary M. Gibbs, Yanzhong Pei, David R.G. Mitchell, Shi Xue Dou, and G. Jeffrey Snyder (2014). Thermoelectric performance of tellurium-reduced quaternary p -type lead\textendashchalcogenide composites. Acta Materialia. doi:10.1016/j.actamat.2014.06.065

Cormac Toher, Jose J. Plata, Ohad Levy, Maarten Jong, Mark Asta, Marco Buongiorno Nardelli, and Stefano Curtarolo (2014). High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model. Physical Review B 90(17). doi:10.1103/physrevb.90.174107

Y. Ritov, P. J. Bickel, A. C. Gamst, and B. J. K. Kleijn (2014). The Bayesian Analysis of Complex, High-Dimensional Models: Can It Be CODA?. Statistical Science 29(4). doi:10.1214/14-sts483

Wolfgang G. Zeier, Hong Zhu, Zachary M. Gibbs, Gerbrand Ceder, Wolfgang Tremel, and G. Jeffrey Snyder (2014). Band convergence in the non-cubic chalcopyrite compounds Cu2MGeSe4. J. Mater. Chem. C 2(47). doi:10.1039/c4tc02218a

Richard H. Taylor, Frisco Rose, Cormac Toher, Ohad Levy, Kesong Yang, Marco Buongiorno Nardelli, and Stefano Curtarolo (2014). A RESTful API for exchanging materials data in the AFLOWLIB.org consortium. Computational Materials Science. doi:10.1016/j.commatsci.2014.05.014

Mulmudi Hemant Kumar, Sabba Dharani, Wei Lin Leong, Pablo P. Boix, Rajiv Ramanujam Prabhakar, Tom Baikie, Chen Shi, Hong Ding, Ramamoorthy Ramesh, Mark Asta, Michael Graetzel, Subodh G. Mhaisalkar, and Nripan Mathews (2014). Lead-Free Halide Perovskite Solar Cells with High Photocurrents Realized Through Vacancy Modulation. Advanced Materials 26(41). doi:10.1002/adma.201401991

Jes{\'{u}}s Carrete, Natalio Mingo, and Stefano Curtarolo (2014). Low thermal conductivity and triaxial phononic anisotropy of SnSe. Applied Physics Letters 105(10). doi:10.1063/1.4895770

Jes{\'{u}}s Carrete, Natalio Mingo, Shidong Wang, and Stefano Curtarolo (2014). Nanograined Half-Heusler Semiconductors as Advanced Thermoelectrics: An Ab Initio High-Throughput Statistical Study. Advanced Functional Materials 24(47). doi:10.1002/adfm.201401201

Kai Liu, Qimin Yan, Michelle Chen, Wen Fan, Yinghui Sun, Joonki Suh, Deyi Fu, Sangwook Lee, Jian Zhou, Sefaattin Tongay, Jie Ji, Jeffrey B. Neaton, and Junqiao Wu (2014). Elastic Properties of Chemical-Vapor-Deposited Monolayer MoS2, WS2, and Their Bilayer Heterostructures. Nano Letters 14(9). doi:10.1021/nl501793a

Ivano E. Castelli, Falco Hüser, Mohnish Pandey, Hong Li, Kristian S. Thygesen, Brian Seger, Anubhav Jain, Kristin A. Persson, Gerbrand Ceder, and Karsten W. Jacobsen (2014). New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations. Advanced Energy Materials 5(2). doi:10.1002/aenm.201400915

Lusann Yang, Stephen Dacek, and Gerbrand Ceder (2014). Proposed definition of crystal substructure and substructural similarity. Physical Review B 90(5). doi:10.1103/physrevb.90.054102

Jae Chul Kim, Xin Li, Charles J. Moore, Shou-Hang Bo, Peter G. Khalifah, Clare P. Grey, and Gerbrand Ceder (2014). Analysis of Charged State Stability for Monoclinic LiMnBO3 Cathode. Chemistry of Materials 26(14). doi:10.1021/cm5014174

Ruimin Qiao, Ivan T. Lucas, Altaf Karim, Jaroslaw Syzdek, Xiaosong Liu, Wei Chen, Kristin Persson, Robert Kostecki, and Wanli Yang (2014). Distinct Solid-Electrolyte-Interphases on Sn (100) and (001) Electrodes Studied by Soft X-Ray Spectroscopy. Advanced Materials Interfaces 1(3). doi:10.1002/admi.201300115

ShinYoung Kang, Yifei Mo, Shyue Ping Ong, and Gerbrand Ceder (2014). Nanoscale Stabilization of Sodium Oxides: Implications for Na\textendashO2 Batteries. Nano Letters 14(2). doi:10.1021/nl404557w

Lei Cheng, Ethan J. Crumlin, Wei Chen, Ruimin Qiao, Huaming Hou, Simon Franz Lux, Vassilia Zorba, Richard Russo, Robert Kostecki, Zhi Liu, Kristin Persson, Wanli Yang, Jordi Cabana, Thomas Richardson, Guoying Chen, and Marca Doeff (2014). The origin of high electrolyte\textendashelectrode interfacial resistances in lithium cells containing garnet type solid electrolytes. Phys. Chem. Chem. Phys. 16(34). doi:10.1039/c4cp02921f

Min Zhou, Zachary M. Gibbs, Heng Wang, Yemao Han, Caini Xin, Laifeng Li, and G. Jeffrey Snyder (2014). Optimization of thermoelectric efficiency in SnTe: the case for the light band. Phys. Chem. Chem. Phys. 16(38). doi:10.1039/c4cp02091j

Wenhao Sun and Gerbrand Ceder (2013). Efficient creation and convergence of surface slabs. Surface Science. doi:10.1016/j.susc.2013.05.016

Geoffroy Hautier, Anna Miglio, Gerbrand Ceder, Gian-Marco Rignanese, and Xavier Gonze (2013). Identification and design principles of low hole effective mass p-type transparent conducting oxides. Nature Communications. doi:10.1038/ncomms3292

Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, Wei Chen, William Davidson Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, and Kristin A. Persson (2013). Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. {APL} Materials 1(1). doi:10.1063/1.4812323

Shyue Ping Ong, William Davidson Richards, Anubhav Jain, Geoffroy Hautier, Michael Kocher, Shreyas Cholia, Dan Gunter, Vincent L. Chevrier, Kristin A. Persson, and Gerbrand Ceder (2013). Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis. Computational Materials Science. doi:10.1016/j.commatsci.2012.10.028

Marielle Pinheiro, Richard L. Martin, Chris H. Rycroft, and Maciej Haranczyk (2013). High accuracy geometric analysis of crystalline porous materials. {CrystEngComm} 15(37). doi:10.1039/c3ce41057a

Dan Gunter, Shreyas Cholia, Anubhav Jain, Michael Kocher, Kristin Persson, Lavanya Ramakrishnan, Shyue Ping Ong, and Gerbrand Ceder (2012). Community Accessible Datastore of High-Throughput Calculations: Experiences from the Materials Project. 2012 {SC} Companion: High Performance Computing, Networking Storage and Analysis. doi:10.1109/sc.companion.2012.150

Robert F. Berger and Jeffrey B. Neaton (2012). Computational design of low-band-gap double perovskites. Physical Review B 86(16). doi:10.1103/physrevb.86.165211

Anubhav Jain, Geoffroy Hautier, Shyue Ping Ong, Charles J. Moore, Christopher C. Fischer, Kristin A. Persson, and Gerbrand Ceder (2011). Formation enthalpies by mixing GGA and GGA$\mathplus$Ucalculations. Physical Review B 84(4). doi:10.1103/physrevb.84.045115

Anubhav Jain, Geoffroy Hautier, Charles J. Moore, Shyue Ping Ong, Christopher C. Fischer, Tim Mueller, Kristin A. Persson, and Gerbrand Ceder (2011). A high-throughput infrastructure for density functional theory calculations. Computational Materials Science 50(8). doi:10.1016/j.commatsci.2011.02.023

Geoffroy Hautier, Chris Fischer, Virginie Ehrlacher, Anubhav Jain, and Gerbrand Ceder (2011). Data Mined Ionic Substitutions for the Discovery of New Compounds. Inorganic Chemistry 50(2). doi:10.1021/ic102031h

M. K. Y. Chan and G. Ceder (2010). Efficient Band Gap Prediction for Solids. Physical Review Letters 105(19). doi:10.1103/physrevlett.105.196403

Gerbrand Ceder (2010). Opportunities and challenges for first-principles materials design and applications to Li battery materials. {MRS} Bulletin 35(09). doi:10.1557/mrs2010.681

Geoffroy Hautier, Christopher C. Fischer, Anubhav Jain, Tim Mueller, and Gerbrand Ceder (2010). Finding Nature's Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory. Chemistry of Materials 22(12). doi:10.1021/cm100795d

Shyue Ping Ong, Anubhav Jain, Geoffroy Hautier, Byoungwoo Kang, and Gerbrand Ceder (2010). Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations. Electrochemistry Communications 12(3). doi:10.1016/j.elecom.2010.01.010

Shyue Ping Ong, Lei Wang, Byoungwoo Kang, and Gerbrand Ceder (2008). Li-Fe-P-O2Phase Diagram from First Principles Calculations. Chemistry of Materials 20(5). doi:10.1021/cm702327g

User Papers

Want to add a publication that uses Materials Project in a significant way? Let us know!

Riley E. Brandt, Vladan Stevanovi{\'{c}}, David S. Ginley, and Tonio Buonassisi (2015). Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites. {MRS} Communications 5(02). doi:10.1557/mrc.2015.26

Takeshi Nagase, Masanori Suzuki, and Toshihiro Tanaka (2015). Formation of amorphous phase with crystalline globules in Fe\textendashCu\textendashNb\textendashB immiscible alloys. Journal of Alloys and Compounds. doi:10.1016/j.jallcom.2014.08.229

Takeshi Nagase, Masanori Suzuki, and Toshihiko Tanaka (2015). Amorphous phase formation in Fe\textendashAg-based immiscible alloys. Journal of Alloys and Compounds. doi:10.1016/j.jallcom.2014.08.212

Fleur Legrain and Sergei Manzhos (2015). Aluminum doping improves the energetics of lithium, sodium, and magnesium storage in silicon: A first-principles study. Journal of Power Sources. doi:10.1016/j.jpowsour.2014.10.037

Tomofumi Tada, Seiji Takemoto, Satoru Matsuishi, and Hideo Hosono (2014). ChemInform Abstract: High-Throughput ab initio Screening for Two-Dimensional Electride Materials.. {ChemInform} 45(48). doi:10.1002/chin.201448002

Geoffroy Hautier, Anna Miglio, David Waroquiers, Gian-Marco Rignanese, and Xavier Gonze (2014). How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis. Chemistry of Materials 26(19). doi:10.1021/cm404079a

Muratahan Aykol and C. Wolverton (2014). Publisher\textquotesingles Note: Local environment dependentGGA$\mathplus$Umethod for accurate thermochemistry of transition metal compounds [Phys. Rev. B90, 115105 (2014)]. Physical Review B 90(11). doi:10.1103/physrevb.90.119904

Santosh KC, Roberto C. Longo, Ka Xiong, and Kyeongjae Cho (2014). Point defects in garnet-type solid electrolyte (c-Li7La3Zr2O12) for Li-ion batteries. Solid State Ionics. doi:10.1016/j.ssi.2014.04.021

Xiaosheng Tang, Xiayin Yao, Yu Chen, Bohang Song, Dan Zhou, Junhua Kong, Chenyang Zhao, and Xuehong Lu (2014). CuInZnS-decorated graphene as a high-rate durable anode for lithium-ion batteries. Journal of Power Sources. doi:10.1016/j.jpowsour.2014.01.107

J. B. Varley, V. Lordi, A. Miglio, and G. Hautier (2014). Electronic structure and defect properties ofB6Ofrom hybrid functional and many-body perturbation theory calculations: A possible ambipolar transparent conductor. Physical Review B 90(4). doi:10.1103/physrevb.90.045205

A. R. Khabibullin and L. M. Woods (2014). Ab Initio Investigation of Bi-Rich Bi1\textendashx Sb x Alloys. Journal of Electronic Materials 43(9). doi:10.1007/s11664-014-3276-1

G. Bilalbegovi{\'{c}}, A. Maksimovi{\'{c}}, and V. Moha{\v{c}}ek-Gro{\v{s}}ev (2014). Do cement nanoparticles exist in space?. Monthly Notices of the Royal Astronomical Society 442(2). doi:10.1093/mnras/stu869

Ravi Chinnappan (2014). Thermodynamic stability of oxide phases of Fe\textendashCr based ODS steels via quantum mechanical calculations. Calphad. doi:10.1016/j.calphad.2013.12.008

T R Devidas, N V Chandra Shekar, C S Sundar, P Chithaiah, Y A Sorb, V S Bhadram, N Chandrabhas, K Pal, U V Waghmare, and C N R Rao (2014). Pressure-induced structural changes and insulator-metal transition in layered bismuth triiodide, BiI3: a combined experimental and theoretical study. Journal of Physics: Condensed Matter 26(27). doi:10.1088/0953-8984/26/27/275502

Kai He, Yongning Zhou, Peng Gao, Liping Wang, Nathalie Pereira, Glenn G. Amatucci, Kyung-Wan Nam, Xiao-Qing Yang, Yimei Zhu, Feng Wang, and Dong Su (2014). Sodiation via Heterogeneous Disproportionation in FeF2 Electrodes for Sodium-Ion Batteries. {ACS} Nano 8(7). doi:10.1021/nn502284y

Jason K. Ellis, Xiao-Dong Wen, and Richard L. Martin (2014). Investigation of Thorium Salts As Candidate Materials for Direct Observation of the 229mTh Nuclear Transition. Inorganic Chemistry 53(13). doi:10.1021/ic500570u

A. Chaudhry, R. Boutchko, S. Chourou, G. Zhang, N. Gr{\o}nbech-Jensen, and A. Canning (2014). First-principles study of luminescence in Eu2$\mathplus$-doped inorganic scintillators. Physical Review B 89(15). doi:10.1103/physrevb.89.155105

Reza Darvishi Kamachali, Efim Borukhovich, Nicholas Hatcher, and Ingo Steinbach (2014). DFT-supported phase-field study on the effect of mechanically driven fluxes in Ni4Ti3precipitation. Modelling and Simulation in Materials Science and Engineering 22(3). doi:10.1088/0965-0393/22/3/034003

R. Armiento, B. Kozinsky, G. Hautier, M. Fornari, and G. Ceder (2014). High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability. Physical Review B 89(13). doi:10.1103/physrevb.89.134103

Jian Huang, Loredana Valenzano, Tajendra Vir Singh, Ravindra Pandey, and Gaurav Sant (2014). Influence of (Al, Fe, Mg) Impurities on Triclinic Ca3SiO5: Interpretations from DFT Calculations. Crystal Growth {\&} Design 14(5). doi:10.1021/cg401647f

Hong Zhu, Wenhao Sun, Rickard Armiento, Predrag Lazic, and Gerbrand Ceder (2014). Band structure engineering through orbital interaction for enhanced thermoelectric power factor. Applied Physics Letters 104(8). doi:10.1063/1.4866861

P.-c. Tsai, W.-D. Hsu, and S.-k. Lin (2014). Atomistic Structure and Ab Initio Electrochemical Properties of Li4Ti5O12 Defect Spinel for Li Ion Batteries. Journal of the Electrochemical Society 161(3). doi:10.1149/2.095403jes

R. C. Longo, F. T. Kong, Santosh KC, M. S. Park, J. Yoon, D.-H. Yeon, J.-H. Park, S.-G. Doo, and K. Cho (2014). Phase stability of Li\textendashMn\textendashO oxides as cathode materials for Li-ion batteries: insights from ab initio calculations. Phys. Chem. Chem. Phys. 16(23). doi:10.1039/c4cp00937a

Min Kan, Subash Adhikari, and Qiang Sun (2014). Ferromagnetism in MnX2 (X = S, Se) monolayers. Physical Chemistry Chemical Physics 16(10). doi:10.1039/c3cp55146f

Khang Hoang and Michelle D. Johannes (2014). Defect chemistry in layered transition-metal oxides from screened hybrid density functional calculations. J. Mater. Chem. A 2(15). doi:10.1039/c4ta00673a

Mattis Fondell, T. Jesper Jacobsson, Mats Boman, and Tomas Edvinsson (2014). Optical quantum confinement in low dimensional hematite. J. Mater. Chem. A 2(10). doi:10.1039/c3ta14846g

Qingfeng Zeng, Junhui Peng, Artem R. Oganov, Qiang Zhu, Congwei Xie, Xiaodong Zhang, Dong Dong, Litong Zhang, and Laifei Cheng (2013). Prediction of stable hafnium carbides: Stoichiometries, mechanical properties, and electronic structure. Physical Review B 88(21). doi:10.1103/physrevb.88.214107

Wei Xie, Wei Xiong, Chris A. Marianetti, and Dane Morgan (2013). Correlation and relativistic effects in U metal and U-Zr alloy: Validation ofab initioapproaches. Physical Review B 88(23). doi:10.1103/physrevb.88.235128

Julibeth M. Martinez Hoz, Kevin Leung, and Perla B. Balbuena (2013). Reduction Mechanisms of Ethylene Carbonate on Si Anodes of Lithium-Ion Batteries: Effects of Degree of Lithiation and Nature of Exposed Surface. {ACS} Applied Materials {\&} Interfaces 5(24). doi:10.1021/am404365r

Pranab Sarker, Dixit Prasher, Nicolas Gaillard, and Muhammad N. Huda (2013). Predicting a new photocatalyst and its electronic properties by density functional theory. Journal of Applied Physics 114(13). doi:10.1063/1.4821429

M. Kan, J. Zhou, Q. Sun, Y. Kawazoe, and P. Jena (2013). The Intrinsic Ferromagnetism in a MnO2 Monolayer. The Journal of Physical Chemistry Letters 4(20). doi:10.1021/jz4017848

Markus Meinert and Manuel P. Geisler (2013). Phase stability of chromium based compensated ferrimagnets with inverse Heusler structure. Journal of Magnetism and Magnetic Materials. doi:10.1016/j.jmmm.2013.04.025

Yongcheng Wang, Yue-Yu Zhang, Jing Tang, Haoyu Wu, Ming Xu, Zheng Peng, Xin-Gao Gong, and Gengfeng Zheng (2013). Simultaneous Etching and Doping of TiO2 Nanowire Arrays for Enhanced Photoelectrochemical Performance. {ACS} Nano 7(10). doi:10.1021/nn4040876

Marca M. Doeff, Jordi Cabana, and Mona Shirpour (2013). Titanate Anodes for Sodium Ion Batteries. Journal of Inorganic and Organometallic Polymers and Materials 24(1). doi:10.1007/s10904-013-9977-8

Markus Meinert, Torsten Hübner, Jan Schmalhorst, Günter Reiss, and Elke Arenholz (2013). Phase separation in Fe2CrSi thin films. Journal of Applied Physics 114(11). doi:10.1063/1.4821972

N.G. Hörmann and A. Gro{\ss} (2013). Stability, composition and properties of Li2FeSiO4 surfaces studied by DFT. Journal of Solid State Electrochemistry 18(5). doi:10.1007/s10008-013-2189-x

M. A. Al-Maghrabi, J. Suzuki, R. J. Sanderson, V. L. Chevrier, R. A. Dunlap, and J. R. Dahn (2013). Combinatorial Studies of Si1-xOx as a Potential Negative Electrode Material for Li-Ion Battery Applications. Journal of the Electrochemical Society 160(9). doi:10.1149/2.115309jes

V. Sharma, G. Pilania, G. A. Rossetti, K. Slenes, and R. Ramprasad (2013). Comprehensive examination of dopants and defects in BaTiO3from first principles. Physical Review B 87(13). doi:10.1103/physrevb.87.134109

J. R. Rustad (2012). Density functional calculations of the enthalpies of formation of rare-earth orthophosphates. American Mineralogist 97(5-6). doi:10.2138/am.2012.3948

Ivano E. Castelli, Thomas Olsen, Soumendu Datta, David D. Landis, S{\o}ren Dahl, Kristian S. Thygesen, and Karsten W. Jacobsen (2012). Computational screening of perovskite metal oxides for optimal solar light capture. Energy Environ. Sci. 5(2). doi:10.1039/c1ee02717d

Tuan T. Tran and M. N. Obrovac (2011). Alloy Negative Electrodes for High Energy Density Metal-Ion Cells. Journal of The Electrochemical Society 158(12). doi:10.1149/2.083112jes