Publications by Research Area
Publications
Publications by Division
2022
Demarteau, Jérémy, Alexander R. Epstein, Peter R. Christensen, Mark Abubekerov, Hai Wang, Simon J. Teat, Trevor J. Seguin, Christopher W. Chan, Corinne D. Scown, Thomas P. Russell, Jay D. Keasling, Kristin A. Persson, and Brett A. Helms."Circularity in mixed-plastic chemical recycling enabled by variable rates of polydiketoenamine hydrolysis."Science Advances
8.29 (2022). DOI
2020
Todd, Paul K., Allison Wustrow, Rebecca D. McAuliffe, Matthew J. McDermott, Gia Thinh Tran, Brennan C. McBride, Ethan D. Boeding, Daniel O’Nolan, Chia-Hao Liu, Shyam S. Dwaraknath, Karena W. Chapman, Simon J.L. Billinge, Kristin A. Persson, Ashfia Huq, Gabriel M. Veith, and James R. Neilson."Defect-Accommodating Intermediates Yield Selective Low-Temperature Synthesis of YMnO 3Polymorphs."Inorganic Chemistry
59.18 (2020) 13639 - 13650. DOI
Cheng, Jianli, Eric Sivonxay, and Kristin A. Persson."Evaluation of Amorphous Oxide Coatings for High-Voltage Li-Ion Battery Applications Using a First-Principles Framework."ACS Applied Materials & Interfaces
12.31 (2020) 35748 - 35756. DOI
Ling, Handong, Shyam S. Dwaraknath, and Kristin A. Persson."Origin of Disorder Tolerance in Piezoelectric Materials and Design of Polar Systems."Chemistry of Materials
32.7 (2020) 2836 - 2842. DOI
Mrdjenovich, David, Matthew K. Horton, Joseph H. Montoya, Christian M. Legaspi, Shyam Dwaraknath, Vahe Tshitoyan, Anubhav Jain, and Kristin A. Persson."propnet: A Knowledge Graph for Materials Science."Matter
2.2 (2020) 464 - 480. DOI
Lin, Shuren, Zixuan Fang, Tingzheng Hou, Ting Wan Hsu, Chi H. So, Cher Yeoh, Roger Li, Yin Liu, Emory M. Chan, Yu-Lun Chueh, Bin Tang, Kristin A. Persson, and Jie Yao."Tunable valleytronics with symmetry-retaining high polarization degree in SnS x Se 1−x model system."Applied Physics Letters
116.6 (2020) 061105. DOI
Gonze, Xavier, Bernard Amadon, Gabriel Antonius, Frédéric Arnardi, Lucas Baguet, Jean-Michel Beuken, Jordan Bieder, François Bottin, Johann Bouchet, Eric Bousquet, Nils Brouwer, Fabien Bruneval, Guillaume Brunin, Théo Cavignac, Jean-Baptiste Charraud, Wei Chen, Michel Côté, Stefaan Cottenier, Jules Denier, Grégory Geneste, Philippe Ghosez, Matteo Giantomassi, Yannick Gillet, Olivier Gingras, Donald R. Hamann, Geoffroy Hautier, Xu He, Nicole Helbig, Natalie Holzwarth, Yongchao Jia, François Jollet, William Lafargue-Dit-Hauret, Kurt Lejaeghere, Miguel A.L. Marques, Alexandre Martin, Cyril Martins, Henrique P.C. Miranda, Francesco Naccarato, Kristin A. Persson, Guido Petretto, Valentin Planes, Yann Pouillon, Sergei Prokhorenko, Fabio Ricci, Gian-Marco Rignanese, Aldo H. Romero, Michael Marcus Schmitt, Marc Torrent, Michiel J. van Setten, Benoit Van Troeye, Matthieu J. Verstraete , Gilles Zérah, and Josef W. Zwanziger."The Abinitproject: Impact, environment and recent developments."Computer Physics Communications
248 (2020) 107042. DOI
He, Changfei, Peter R. Christensen, Trevor J. Seguin, Eric A. Dailing, Brandon M. Wood, Rebecca K. Walde, Kristin A. Persson, Thomas P. Russell, and Brett A. Helms."Conformational Entropy as a Means to Control the Behavior of Poly(diketoenamine) Vitrimers In and Out of Equilibrium."Angewandte Chemie International Edition
59.2 (2020) 735 - 739. DOI
Cooley, Joya A., Matthew K. Horton, Emily E. Levin, Saul H. Lapidus, Kristin A. Persson, and Ram Seshadri."From Waste-Heat Recovery to Refrigeration: Compositional Tuning of Magnetocaloric Mn 1+ x Sb."Chemistry of Materials
32.3 (2020) 1243 - 1249. DOI
Sivonxay, Eric, Muratahan Aykol, and Kristin A. Persson."The lithiation process and Li diffusion in amorphous."Electrochimica Acta
331 (2020) 135344. DOI
Borodin, Oleg, Julian Self, Kristin A. Persson, Chunsheng Wang, and Kang Xu."Uncharted Waters: Super-Concentrated Electrolytes."Joule
4.1 (2020) 69 - 100. DOI
Zheng, Hui, Xiang-Guo Li, Richard Tran, Chi Chen, Matthew Horton, Donald Winston, Kristin A. Persson, and Shyue Ping Ong."Grain boundary properties of elemental metals."Acta Materialia
186 (2020) 40 - 49. DOI
Wang, Hui, Xuefei Feng, Ying Chen, Yi-Sheng Liu, Kee Sung Han, Mingxia Zhou, Mark H. Engelhard, Vijayakumar Murugesan, Rajeev S. Assary, Tianbiao Leo Liu, Wesley Henderson, Zimin Nie, Meng Gu, Jie Xiao, Chongmin Wang, Kristin A. Persson, Donghai Mei, Ji-Guang Zhang, Karl T. Mueller, Jinghua Guo, Kevin Zavadil, Yuyan Shao, and Jun Liu."Reversible Electrochemical Interface of Mg Metal and Conventional Electrolyte Enabled by Intermediate Adsorption."ACS Energy Letters
5.1 (2020) 200 - 206. DOI
Woods-Robinson, Rachel, Yanbing Han, Hanyu Zhang, Tursun Ablekim, Imran Sheikh, Kristin A. Persson, and Andriy Zakutayev."Wide Band Gap Chalcogenide Semiconductors."Chemical Reviews
(2020). DOI
2019
Waroquiers, David, Janine George, Matthew Horton, Stephan Schenk, Kristin A. Persson, Gian-Marco Rignanese, Xavier Gonze, and Geoffroy Hautier."ChemEnv : A Fast and Robust Coordination Environment Identification Too."
(2019). DOI
Self, Julian, Kara D. Fong, and Kristin A. Persson."Transport in Superconcentrated LiPF 6 and LiBF 4 Propylene Carbonate Electrolytes."ACS Energy Letters
4.12 (2019) 2843 - 2849. DOI
Woods-Robinson, Rachel, Yanbing Han, John S. Mangum, Celeste L. Melamed, Brian P. Gorman, Apurva Mehta, Kristin A. Persson, and Andriy Zakutayev."Combinatorial Tuning of Structural and Optoelectronic Properties in Cu Zn1−S."Matter
1.4 (2019) 862 - 880. DOI
Patel, Anjli M., Jens K. Nørskov, Kristin A. Persson, and Joseph H. Montoya."Efficient Pourbaix diagrams of many-element compounds."Physical Chemistry Chemical Physics
21.45 (2019) 25323 - 25327. DOI
Self, Julian, Kara D. Fong, E. R. Logan, and Kristin A. Persson."Ion Association Constants for Lithium Ion Battery Electrolytes from First-Principles Quantum Chemistry."Journal of The Electrochemical Society
166.15 (2019) A3554 - A3558. DOI
Stern, Rebecca D., Danielle C. Hutchison, Morgan R. Olsen, Lev N. Zakharov, May Nyman, Kristin A. Persson, Kurt G. Ronse, Paolo A. Gargini, Patrick P. Naulleau, and Toshiro Itani."Alkyltin Keggin clusters as EUVL photoresist technology."International Conference on Extreme Ultraviolet Lithography 2019International Conference on Extreme Ultraviolet Lithography 2019
(2019). DOI
Tran, Richard, Xiang-Guo Li, Joseph H. Montoya, Donald Winston, Kristin A. Persson, and Shyue Ping Ong."Anisotropic work function of elemental crystals."Surface Science
687 (2019) 48 - 55. DOI
Cai, Yao, Wei Xie, Yin Ting Teng, P.C. Harikesh, Biplab Ghosh, Patrick Huck, Kristin A. Persson, Nripan Mathews, Subodh G. Mhaisalkar, Matthew Sherburne, and Mark D. Asta."High-throughput Computational Study of Halide Double Perovskite Inorganic Compounds."Chemistry of Materials
(2019). DOI
Hou, Tingzheng, Guang Yang, Nav Nidhi Rajput, Julian Self, Sang-Won Park, Jagjit Nanda, and Kristin A. Persson."The influence of FEC on the solvation structure and reduction reaction of LiPF6/EC electrolytes and its implication for solid electrolyte interphase formation."Nano Energy
64 (2019) 103881. DOI
Tshitoyan, Vahe, John Dagdelen, Leigh Weston, Alexander Dunn, Ziqin Rong, Olga Kononova, Kristin A. Persson, Gerbrand Ceder, and Anubhav Jain."Unsupervised word embeddings capture latent knowledge from materials science literature."Nature
571.7763 (2019) 95 - 98. DOI
Liang, Qiaohao, Shyam Dwaraknath, and Kristin A. Persson."High-throughput computation and evaluation of raman spectra."Scientific Data
6.1 (2019). DOI