Publications

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2017
August
PDF Computational prediction of new auxetic materials.
John Dagdelen, Joseph Montoya, Maarten de Jong, and Kristin Persson.
Nature Communications 8(1).
August PDF Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows.
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.
Computational Materials Science 139.
July PDF Computational Design of New Magnesium Electrolytes with Improved Properties.
Xiaohui Qu, Yong Zhang, Nav Nidhi Rajput, Anubhav Jain, Edward Maginn, and Kristin A. Persson.
The Journal of Physical Chemistry C. (Article ASAP).
June PDF Fast Mg2+ Diffusion in Mo3(PO4)3O for Mg Batteries.
Ziqin Rong, Penghao Xiao, Miao Liu, Wenxuan Huang, Daniel Carlton Hannah, William Scullin, Kristin Persson, and Gerbrand Ceder.
Chem. Commun.. (Accepted Manuscript).
June PDF Group additivity-Pourbaix diagrams advocate thermodynamically stable nanoscale clusters in aqueous environments.
Lindsay A. Wills, Xiaohui Qu, I-Ya Chang, Thomas J. L. Mustard, Douglas A. Keszler, Kristin A. Persson, and Paul Ha-Yeon Cheong.
Nature Communications 8.
March PDF A high-throughput framework for determining adsorption energies on solid surfaces.
Joseph H. Montoya and Kristin A. Persson.
npj Computational Materials 3(1).
March PDF Elucidating the Solvation Structure and Dynamics of Lithium Polysulfides Resulting from Competitive Salt and Solvent Interactions.
Nav Nidhi Rajput, Vijayakumar Murugesan, Yongwoo Shin, Kee Sung Han, Kah Chun Lau, Junzheng Chen, Jun Liu, Larry A. Curtiss, Karl T. Mueller, and Kristin A. Persson.
Chemistry of Materials. (Article ASAP).
March PDF Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies.
M. L. Green, C. L. Choi, J. R. Hattrick-Simpers, A. M. Joshi, I. Takeuchi, S. C. Barron, E. Campo, T. Chiang, S. Empedocles, J. M. Gregoire, A. G. Kusne, J. Martin, A. Mehta, K. Persson, Z. Trautt, J. Van Duren, and A. Zakutayev.
Applied Physics Reviews 4(1).
March PDF Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment.
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.
Proceedings of the National Academy of Sciences.
February PDF Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges.
Pieremanuele Canepa, Gopalakrishnan Sai Gautam, Daniel C. Hannah, Rahul Malik, Miao Liu, Kevin G. Gallagher, Kristin A. Persson, and Gerbrand Ceder.
Chemical Reviews 117(5).
February PDF Effective mass and Fermi surface complexity factor from ab initio band structure calculations.
Zachary M. Gibbs, Francesco Ricci, Guodong Li, Hong Zhu, Kristin Persson, Gerbrand Ceder, Geoffroy Hautier, Anubhav Jain, and G. Jeffrey Snyder.
npj Computational Materials 3(1).
January PDF High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials.
Ioannis Petousis, David Mrdjenovich, Eric Ballouz, Miao Liu, Donald Winston, Wei Chen, Tanja Graf, Thomas D. Schladt, Kristin A. Persson, and Fritz B. Prinz.
Scientific Data 4.
2016
December
PDF Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning.
Bharat Medasani, Anthony Gamst, Hong Ding, Wei Chen, Kristin A. Persson, Mark Asta, Andrew Canning, and Maciej Haranczyk.
npj Computational Materials 2(1).
November PDF Concentration dependent electrochemical properties and structural analysis of a simple magnesium electrolyte: magnesium bis(trifluoromethane sulfonyl)imide in diglyme.
Niya Sa, Nav Nidhi Rajput, Hao Wang, Baris Key, Magali Ferrandon, Venkat Srinivasan, Kristin A. Persson, Anthony K. Burrell, and John T. Vaughey.
RSC Adv. 6(114).
November PDF Preferential Solvation of an Asymmetric Redox Molecule.
Kee Sung Han, Nav Nidhi Rajput, M. Vijayakumar, Xiaoliang Wei, Wei Wang, Jianzhi Hu, Kristin A. Persson, and Karl T. Mueller.
The Journal of Physical Chemistry C 120(49).
November PDF The thermodynamic scale of inorganic crystalline metastability.
Wenhao Sun, Stephen T. Dacek, Shyue Ping Ong, Geoffroy Hautier, Anubhav Jain, William D. Richards, Anthony C. Gamst, Kristin A. Persson, and Gerbrand Ceder.
Science Advances 2(11).
October PDF "Rocking-Chair"-Type Metal Hybrid Supercapacitors.
Hyun Deog Yoo, Sang-Don Han, Ryan D. Bayliss, Andrew A. Gewirth, Bostjan Genorio, Nav Nidhi Rajput, Kristin A. Persson, Anthony K. Burrell, and Jordi Cabana.
ACS Applied Materials \& Interfaces 8(45).
October PDF A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds.
Maarten de Jong, Wei Chen, Randy Notestine, Kristin Persson, Gerbrand Ceder, Anubhav Jain, Mark Asta, and Anthony Gamst.
Scientific Reports 6.
September PDF Surface energies of elemental crystals.
Richard Tran, Zihan Xu, Balachandran Radhakrishnan, Donald Winston, Wenhao Sun, Kristin A. Persson, and Shyue Ping Ong.
Scientific Data 3.
September PDF Surface Morphology and Surface Stability against Oxygen Loss of the Lithium-Excess Li2MnO3 Cathode Material as a Function of Lithium Concentration.
Yongwoo Shin and Kristin A. Persson.
ACS Applied Materials & Interfaces.
August PDF Evaluation of sulfur spinel compounds for multivalent battery cathode applications.
Miao Liu, Anubhav Jain, Ziqin Rong, Xiaohui Qu, Pieremanuele Canepa, Rahul Malik, Gerbrand Ceder, and Kristin Persson.
Energy Environ. Sci..
August PDF Toward Accurate Modeling of the Effect of Ion-Pair Formation on Solute Redox Potential.
Xiaohui Qu and Kristin A. Persson.
Journal of Chemical Theory and Computation. (Article ASAP).
July PDF Mechanistic insights into chemical and photochemical transformations of bismuth vanadate photoanodes.
Francesca M. Toma, Jason K. Cooper, Viktoria Kunzelmann, Matthew T. McDowell, Jie Yu, David M. Larson, Nicholas J. Borys, Christine Abelyan, Jeffrey W. Beeman, Kin Man Yu, Jinhui Yang, Le Chen, Matthew R. Shaner, Joshua Spurgeon, Frances A. Houle, Kristin A. Persson, and Ian D. Sharp.
Nat Commun 7.
May PDF Insights into Bulk Electrolyte Effects on the Operative Voltage of Electrochemical Double-Layer Capacitors.
Promit Ray, Sebastian Dohm, Tamara Husch, Christoph Schütter, Kristin A. Persson, Andrea Balducci, Barbara Kirchner, and Martin Korth.
The Journal of Physical Chemistry C 120(23).
May PDF Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection.
Hong Ding, Shyam S. Dwaraknath, Lauren Garten, Paul Ndione, David Ginley, and Kristin A. Persson.
ACS Applied Materials & Interfaces 8(20).
May PDF A High Capacity Thiospinel Cathode for Mg Batteries.
Xiaoqi Sun, Patrick Bonnick, Victor Duffort, Miao Liu, Ziqin Rong, Kristin A. Persson, Gerbrand Ceder, and Linda F. Nazar.
Energy Environ. Sci. 9(7).
May PDF Strain-Mediated Interfacial Dynamics During Au-PbS Core-Shell Nanostructure Formation.
Kai-Yang Niu, Miao Liu, Kristin A. Persson, Yu Han, and Haimei Zheng.
ACS Nano 10(6).
May PDF Materials science with large-scale data and informatics: Unlocking new opportunities.
Joanne Hill, Gregory Mulholland, Kristin Persson, Ram Seshadri, Chris Wolverton, and Bryce Meredig.
MRS Bulletin 41(05).
May PDF Is alpha-V2O5 a cathode material for Mg insertion batteries?.
Niya Sa, Hao Wang, Danielle L. Proffit, Albert L. Lipson, Baris Key, Miao Liu, Zhenxing Feng, Timothy T. Fister, Yang Ren, Cheng-Jun Sun, John T. Vaughey, Paul A. Fenter, Kristin A. Persson, and Anthony K. Burrell.
Journal of Power Sources 323.
April PDF New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships.
Anubhav Jain, Geoffroy Hautier, Shyue Ping Ong, and Kristin Persson.
Journal of Materials Research 31(8).
March PDF Understanding thermoelectric properties from high-throughput calculations: trends{,} insights{,} and comparisons with experiment.
Wei Chen, Jan-Hendrik Pohls, 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.
J. Mater. Chem. C.
March PDF Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index.
Ioannis Petousis, Wei Chen, Geoffroy Hautier, Tanja Graf, Thomas D. Schladt, Kristin A. Persson, and Fritz B. Prinz.
Phys. Rev. B 93(11).
March PDF Research Update: The materials genome initiative: Data sharing and the impact of collaborative ab initio databases.
Anubhav Jain, Kristin A. Persson, and Gerbrand Ceder.
APL Mater. 4(5).
March PDF Revealing the Intrinsic Li Mobility in the Li2MnO3 Lithium-Excess Material.
Yongwoo Shin, Hong Ding, and Kristin A. Persson.
Chemistry of Materials.
March PDF Stability and Self-passivation of Copper Vanadate Photoanodes under Chemical{,} Electrochemical{,} and Photoelectrochemical Operation.
Lan Zhou, Qimin Yan, Jie Yu, Ryan J. R. Jones, Natalie Becerra-Stasiewicz, Santosh K Suram, Aniketa Shinde, Dan Guevarra, Jeffrey Neaton, Kristin Persson, and John Gregoire.
Phys. Chem. Chem. Phys.. (Accepted Manuscript).
February PDF YCuTe2: a member of a new class of thermoelectric materials with CuTe4-based layered structure.
Umut Aydemir, Jan-Hendrik Pohls, 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.
J. Mater. Chem. A 4(7).
January PDF Dynamic Control of Optical Response in Layered Metal Chalcogenide Nanoplates.
Yanping Liu, Kyle Tom, Xi Wang, Chunming Huang, Hongtao Yuan, Hong Ding, Changhyun Ko, Joonki Suh, Lawrence Pan, Kristin A. Persson, and Jie Yao.
Nano Letters 16(1).
January PDF Identifying different stacking sequences in few-layer CVD-grown MoS2 by low-energy atomic-resolution scanning transmission electron microscopy.
Aiming Yan, Wei Chen, Colin Ophus, Jim Ciston, Yuyuan Lin, Kristin Persson, and Alex Zettl.
Phys. Rev. B 93(4).
January PDF Origin of Electrochemical, Structural, and Transport Properties in Nonaqueous Zinc Electrolytes.
Sang-Don Han, Nav Nidhi Rajput, Xiaohui Qu, Baofei Pan, Meinan He, Magali S. Ferrandon, Chen Liao, Kristin A. Persson, and Anthony K. Burrell.
ACS Applied Materials & Interfaces.
January PDF Large scale computational screening and experimental discovery of novel materials for high temperature CO2 capture.
Matthew T Dunstan, Anubhav Jain, Wen Liu, Shyue Ping Ong, Tao Liu, Jeongjae Lee, Kristin Persson, Stuart Scott, John Dennis, and Clare P. Grey.
Energy Environ. Sci.. (Accepted Manuscript).
January PDF Computational predictions of energy materials using density functional theory.
Anubhav Jain, Yongwoo Shin, and Kristin A. Persson.
Nature Reviews Materials 1.
January PDF Three-Dimensional Growth of Li2S in Lithium–Sulfur Batteries Promoted by a Redox Mediator.
Laura C. H. Gerber, Peter D. Frischmann, Frank Y. Fan, Sean E. Doris, Xiaohui Qu, Angelique M. Scheuermann, Kristin Persson, Yet-Ming Chiang, and Brett A. Helms.
Nano Letters 16(1).
2015
December
PDF FireWorks: a dynamic workflow system designed for high-throughput applications.
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.
Concurrency and Computation: Practice and Experience 27(17). CPE-14-0307.R2.
November PDF Computational and experimental investigation of TmAgTe2 and XYZ2 compounds{,} a new group of thermoelectric materials identified by first-principles high-throughput screening.
Hong Zhu, Geoffroy Hautier, Umut Aydemir, Zachary M. Gibbs, Guodong Li, Saurabh Bajaj, Jan-Hendrik Pohls, Danny Broberg, Wei Chen, Anubhav Jain, Mary Anne White, Mark Asta, G. Jeffrey Snyder, Kristin Persson, and Gerbrand Ceder.
J. Mater. Chem. C 3(40).
October PDF Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries.
Pieremanuele Canepa, Saivenkataraman Jayaraman, Lei Cheng, Nav Nidhi Rajput, William D. Richards, Gopalakrishnan Sai Gautam, Larry A. Curtiss, Kristin A. Persson, and Gerbrand Ceder.
Energy Environ. Sci. 8(12).
October PDF User applications driven by the community contribution framework MPContribs in the Materials Project.
P. Huck, D. Gunter, S. Cholia, D. Winston, A. T. N'Diaye, and K. Persson.
Concurrency and Computation: Practice and Experience. cpe.3698.
September PDF Supramolecular Perylene Bisimide-Polysulfide Gel Networks as Nanostructured Redox Mediators in Dissolved Polysulfide Lithium-Sulfur Batteries.
Peter D. Frischmann, Laura C. H. Gerber, Sean E. Doris, Erica Y. Tsai, Frank Y. Fan, Xiaohui Qu, Anubhav Jain, Kristin A. Persson, Yet-Ming Chiang, and Brett A. Helms.
Chemistry of Materials.
September PDF A database to enable discovery and design of piezoelectric materials.
Maarten de Jong, Wei Chen, Henry Geerlings, Mark Asta, and Kristin Aslaug Persson.
Scientific Data 2.
August PDF A Community Contribution Framework for Sharing Materials Data with Materials Project.
P. Huck, A. Jain, D. Gunter, D. Winston, and K. Persson.
e-Science (e-Science), 2015 IEEE 11th International Conference on.
August PDF Materials Design Rules for Multi-Valent Ion Mobility in Intercalation Structures.
Ziqin Rong, Rahul Malik, Pieremanuele Canepa, Gopalakrishnan Sai Gautam, Miao Liu, Anubhav Jain, Kristin Persson, and Gerbrand Ceder.
Chemistry of Materials.
July PDF Interrelationships among Grain Size, Surface Composition, Air Stability and Interfacial Resistance of Al-substituted Li7La3Zr2O12 Solid Electrolytes.
Lei Cheng, Cheng Hao Wu, Angelique Jarry, Wei Chen, Yifan Ye, Junfa Zhu, Robert Kostecki, Kristin Persson, Jinghua Guo, Miquel Salmeron, Guoying Chen, and Marca Doeff.
ACS Applied Materials & Interfaces.
July PDF First-principles evaluation of multi-valent cation insertion into orthorhombic V2O5.
Gopalakrishnan Sai Gautam, Pieremanuele Canepa, Rahul Malik, Miao Liu, Kristin Persson, and Gerbrand Ceder.
Chem. Commun. 51(71).
June PDF The Electrolyte Genome project: A big data approach in battery materials discovery.
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.
Computational Materials Science 103(0).
May PDF Understanding the Initial Stages of Reversible Mg Deposition and Stripping in Inorganic Nonaqueous Electrolytes.
Pieremanuele Canepa, Gopalakrishnan Sai Gautam, Rahul Malik, Saivenkataraman Jayaraman, Ziqin Rong, Kevin R. Zavadil, Kristin Persson, and Gerbrand Ceder.
Chemistry of Materials 27(9).
April PDF Mn2V2O7: An Earth Abundant Light Absorber for Solar Water Splitting.
Qimin Yan, Guo Li, Paul F. Newhouse, Jie Yu, Kristin A. Persson, John M. Gregoire, and Jeffrey B. Neaton.
Advanced Energy Materials.
March PDF {PyDII}: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds.
Hong Ding, Bharat Medasani, Wei Chen, Kristin A. Persson, Maciej Haranczyk, and Mark Asta.
Computer Physics Communications.
March PDF Charting the complete elastic properties of inorganic crystalline compounds.
Maarten de Jong, Wei Chen, Thomas Angsten, Anubhav Jain, Randy Notestine, Anthony Gamst, Marcel Sluiter, Chaitanya Krishna Ande, Sybrand van der Zwaag, Jose J Plata, Cormac Toher, Stefano Curtarolo, Gerbrand Ceder, Kristin A. Persson, and Mark Asta.
Scientific Data 2.
March PDF Nucleation of metastable aragonite CaCO3 in seawater.
Wenhao Sun, Saivenkataraman Jayaraman, Wei Chen, Kristin A. Persson, and Gerbrand Ceder.
Proceedings of the National Academy of Sciences.
March PDF Nanocomposite polymer electrolyte for rechargeable magnesium batteries.
Yuyan Shao, Nav Nidhi Rajput, Jianzhi Hu, Mary Hu, Tianbiao Liu, Zhehao Wei, Meng Gu, Xuchu Deng, Suochang Xu, Kee Sung Han, Jiulin Wang, Zimin Nie, Guosheng Li, Kevin R. Zavadil, Jie Xiao, Chongmin Wang, Wesley A. Henderson, Ji-Guang Zhang, Yong Wang, Karl T. Mueller, Kristin Persson, and Jun Liu.
Nano Energy 12.
March PDF Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations.
Miao Liu, Ziqin Rong, Rahul Malik, Pieremanuele Canepa, Anubhav Jain, Gerbrand Ceder, and Kristin A. Persson.
Energy Environ. Sci. 8(3).
February PDF The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics.
Nav Nidhi Rajput, Xiaohui Qu, Niya Sa, Anthony K Burrell, and Kristin Aslaug Persson.
Journal of the American Chemical Society.
February PDF The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles.
Shyue Ping Ong, Shreyas Cholia, Anubhav Jain, Miriam Brafman, Dan Gunter, Gerbrand Ceder, and Kristin A. Persson.
Computational Materials Science 97(0).
January PDF Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening.
Lei Cheng, Rajeev S. Assary, Xiaohui Qu, Anubhav Jain, Shyue Ping Ong, Nav Nidhi Rajput, Kristin Persson, and Larry A. Curtiss.
The Journal of Physical Chemistry Letters 6(2).
January PDF Effect of Surface Microstructure on Electrochemical Performance of Garnet Solid Electrolytes.
Lei Cheng, Wei Chen, Martin Kunz, Kristin Aslaug Persson, Nobumichi Tamura, Guoying Chen, and Marca Maryse Doeff.
ACS Applied Materials & Interfaces 7(3).
January PDF First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst.
Jie Yu, Qimin Yan, Wei Chen, Anubhav Jain, Jeffrey B. Neaton, and Kristin A. Persson.
Chem. Commun. 51(14).
January PDF New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations.
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.
Advanced Energy Materials 5(2).
2014
October
PDF Solvation structure and energetics of electrolytes for multivalent energy storage.
Saul H. Lapidus, Nav Nidhi Rajput, Xiaohui Qu, Karena W. Chapman, Kristin A. Persson, and Peter J. Chupas.
Phys. Chem. Chem. Phys. 16(40).
October PDF Structural and Chemical Evolution of the Layered Li-Excess LixMnO3 as a Function of Li Content from First-Principles Calculations.
Eunseok Lee and Kristin A. Persson.
Advanced Energy Materials 4(15).
September PDF Diffusional motion of redox centers in carbonate electrolytes.
Kee Sung Han, Nav Nidhi Rajput, Xiaoliang Wei, Wei Wang, Jian Zhi Hu, Kristin A. Persson, and Karl T. Mueller.
The Journal of Chemical Physics 141(10).
September PDF The origin of high electrolyte-electrode interfacial resistances in lithium cells containing garnet type solid electrolytes.
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.
Phys. Chem. Chem. Phys. 16(34).
August PDF Integrated Nano-Domains of Disordered and Ordered Spinel Phases in LiNi0.5Mn1.5O4 for Li-Ion Batteries.
Jung-Hyun Kim, Ashfia Huq, Miaofang Chi, Nicholas P.W. Pieczonka, Eunseok Lee, Craig A. Bridges, Misle M. Tessema, Arumugam Manthiram, Kristin A. Persson, and Bob R. Powell.
Chemistry of Materials 26(15).
June PDF Distinct Solid-Electrolyte-Interphases on Sn (100) and (001) Electrodes Studied by Soft X-Ray Spectroscopy.
Ruimin Qiao, Ivan T. Lucas, Altaf Karim, Jaroslaw Syzdek, Xiaosong Liu, Wei Chen, Kristin Persson, Robert Kostecki, and Wanli Yang.
Advanced Materials Interfaces 1(3).
2013
December
PDF The Stuff of Dreams.
Gerbrand Ceder and Kristin Persson.
Scientific American 309(6).
October PDF First-principles study of the nano-scaling effect on the electrochemical behavior in LiNi0.5Mn1.5O4.
Eunseok Lee and Kristin A Persson.
Nanotechnology 24(42).
July PDF Commentary: The Materials Project: A materials genome approach to accelerating materials innovation.
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.
APL Materials 1(1).
July PDF Solid-Solution Li Intercalation as a Function of Cation Order/Disorder in the High-Voltage LixNi0.5Mn1.5O4 Spinel.
Eunseok Lee and Kristin A. Persson.
Chemistry of Materials 25(14).
April PDF Surface Defects: Possible Source of Room Temperature Ferromagnetism in Co-Doped ZnO Nanorods.
Nadeem Tahir, Altaf Karim, Kristin A. Persson, Syed Tajammul Hussain, Alejandro G. Cruz, Muhammad Usman, Muhammad Naeem, Ruimin Qiao, Wanli Yang, Yi-De Chuang, and Zahid Hussain.
The Journal of Physical Chemistry C 117(17).
February PDF Surface structure and equilibrium particle shape of the LiMn2O4 spinel from first-principles calculations.
Altaf Karim, Sonia Fosse, and Kristin A. Persson.
Phys. Rev. B 87(7).
February PDF Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis.
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.
Computational Materials Science 68(0).
January PDF First principles high throughput screening of oxynitrides for water-splitting photocatalysts.
Yabi Wu, Predrag Lazic, Geoffroy Hautier, Kristin Persson, and Gerbrand Ceder.
Energy Environ. Sci. 6(1).
2012
November
PDF Community Accessible Datastore of High-Throughput Calculations: Experiences from the Materials Project.
D. Gunter, S. Cholia, A. Jain, M. Kocher, K. Persson, L. Ramakrishnan, Shyue Ping Ong, and G. Ceder.
High Performance Computing, Networking, Storage and Analysis (SCC), 2012 SC Companion.
September PDF Li Absorption and Intercalation in Single Layer Graphene and Few Layer Graphene by First Principles.
Eunseok Lee and Kristin A. Persson.
Nano Letters 12(9).
June PDF Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states.
Kristin A. Persson, Bryn Waldwick, Predrag Lazic, and Gerbrand Ceder.
Phys. Rev. B 85(23).
June PDF Lattice instabilities in metallic elements.
Göran Grimvall, Blanka Magyari-Köpe, Vidvuds Ozoliņš, and Kristin A. Persson.
Rev. Mod. Phys. 84(2).
March PDF Revealing the coupled cation interactions behind the electrochemical profile of LixNi0.5Mn1.5O4.
Eunseok Lee and Kristin A. Persson.
Energy Environ. Sci. 5(3).
2011
July
PDF Formation enthalpies by mixing GGA and GGA + U calculations.
Anubhav Jain, Geoffroy Hautier, Shyue Ping Ong, Charles J. Moore, Christopher C. Fischer, Kristin A. Persson, and Gerbrand Ceder.
Phys. Rev. B 84(4).
June PDF A high-throughput infrastructure for density functional theory calculations.
Anubhav Jain, Geoffroy Hautier, Charles J. Moore, Shyue Ping Ong, Christopher C. Fischer, Tim Mueller, Kristin A. Persson, and Gerbrand Ceder.
Computational Materials Science 50(8).
2010
September
PDF Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations.
Kristin Persson, Yoyo Hinuma, Ying Shirley Meng, Anton Van der Ven, and Gerbrand Ceder.
Phys. Rev. B 82(12).
April PDF Lithium Diffusion in Graphitic Carbon.
Kristin Persson, Vijay A. Sethuraman, Laurence J. Hardwick, Yoyo Hinuma, Ying Shirley Meng, Anton van der Ven, Venkat Srinivasan, Robert Kostecki, and Gerbrand Ceder.
The Journal of Physical Chemistry Letters 1(8).
January PDF Electrochemical Stability of Nanometer-Scale Pt Particles in Acidic Environments.
Lei Tang, Byungchan Han, Kristin Persson, Cody Friesen, Ting He, Karl Sieradzki, and Gerbrand Ceder.
Journal of the American Chemical Society 132(2).
2009
July
PDF First Principles Study of the Li-Bi-F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium.
Robert E Doe, Kristin A Persson, Geoffroy Hautier, and Gerbrand Ceder.
Electrochemical and Solid-State Letters 12(7).
2008
September
PDF Structural, magnetic, and optical properties of BiFeO3 and Bi2FeMnO6 epitaxial thin films: An experimental and first-principles study.
Lei Bi, Alexander R. Taussig, Hyun-Suk Kim, Lei Wang, Gerald F. Dionne, D. Bono, K. Persson, Gerbrand Ceder, and C. A. Ross.
Phys. Rev. B 78(10).
August PDF First-Principles Investigation of the Li-Fe-F Phase Diagram and Equilibrium and Nonequilibrium Conversion Reactions of Iron Fluorides with Lithium.
Robert E. Doe, Kristin A. Persson, Y. Shirley Meng, and Gerbrand Ceder.
Chemistry of Materials 20(16).
August PDF Electrochemical Control of the Magnetic Moment of CrO2.
V. Sivakumar, C. A. Ross, N. Yabuuchi, Y. Shao-Horn, K. Persson, and G. Ceder.
Journal of The Electrochemical Society 155(8).
April PDF Ab initio prediction of ordered ground-state structures in ZrO2-Y2O3.
A. Predith, G. Ceder, C. Wolverton, K. Persson, and T. Mueller.
Phys. Rev. B 77(14).
January PDF Ab initio study of the composition dependence of the pressure-induced spin crossover in perovskite (Mg1-x,Fex)SiO3.
Amelia Bengtson, Kristin Persson, and Dane Morgan.
Earth and Planetary Science Letters 265(3-4).
2007
October
PDF Computational and Experimental Investigation of the Transformation of V2O5 Under Pressure.
J. M. Gallardo-Amores, N. Biskup, U. Amador, K. Persson, G. Ceder, E. Moràn, and M. E. Arroyo y de Dompablo.
Chemistry of Materials 19(22).
2006
August
PDF Ab initio study of the composition dependence of the pressure-induced spin transition in the (Mg1-x,Fex)O system.
Kristin Persson, Amelia Bengtson, Gerbrand Ceder, and Dane Morgan.
Geophysical Research Letters 33(16).
March PDF Spin transitions in the FexMn1-xS2 system.
Kristin Persson, Gerbrand Ceder, and Dane Morgan.
Phys. Rev. B 73(11).
2003
September
PDF Predicting Crystal Structures with Data Mining of Quantum Calculations.
Stefano Curtarolo, Dane Morgan, Kristin Persson, John Rodgers, and Gerbrand Ceder.
Phys. Rev. Lett. 91(13).
2000
December
PDF Lattice dynamics and thermodynamic properties of the β-Sn phase in Si.
Mathias Ekman, Kristin Persson, and Göran Grimvall.
Phys. Rev. B 62(22).
May PDF Phonon instabilities in bcc Sc, Ti, La, and Hf.
Kristin Persson, Mathias Ekman, and Vidvuds Ozoliņš.
Phys. Rev. B 61(17).
April PDF Phase diagram and lattice instability in tungsten-rhenium alloys.
M. Ekman, K. Persson, and G. Grimvall.
Journal of Nuclear Materials 278(2-3).
1999
October
PDF Dynamical and thermodynamical instabilities in the disordered RexW1-x system.
Kristin Persson, Mathias Ekman, and Göran Grimvall.
Phys. Rev. B 60(14).
1998
September
PDF Ab initio study of the martensitic bcc-hcp transformation in iron.
Mathias Ekman, Babak Sadigh, Kristin Einarsdotter, and Peter Blaha.
Phys. Rev. B 58(9).
1997
September
PDF Phonon Instabilities in fcc and bcc Tungsten.
K. Einarsdotter, B. Sadigh, G. Grimvall, and V. Ozoliņš.
Phys. Rev. Lett. 79(11).