publications

2022

1. A flexible and scalable scheme for mixing computed formation energies from different levels of theory Kingsbury, Ryan, Rosen, Andrew S., Gupta, Ayush S., Munro, Jason M., Ong, Shyue Ping, Jain, Anubhav, Dwaraknath, Shyam, Horton, Matthew K., and Persson, Kristin A. npj Computational Materials (in-press) 2022 [URL]
2. A representation-independent electronic charge density database for crystalline materials Shen, Jimmy-Xuan, Munro, Jason M., Horton, Matthew K., Huck, Patrick, Dwaraknath, Shyam, and Persson, Kristin A. Scientific Data (in-press) 2022 [URL]
3. How to analyse a density of states Toriyama, Michael Y., Ganose, Alex M., Dylla, Maxwell, Anand, Shashwat, Park, Junsoo, Brod, Madison K., Munro, Jason M., Persson, Kristin A., Jain, Anubhav, and Snyder, G. Jeffrey Materials Today Electronics 2022 [URL]
4. Performance comparison of r2SCAN and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow Kingsbury, Ryan, Gupta, Ayush S., Bartel, Christopher J., Munro, Jason M., Dwaraknath, Shyam, Horton, Matthew, and Persson, Kristin A. Phys. Rev. Materials 2022 [URL]

2020

1. High-throughput search for magnetic and topological order in transition metal oxides Frey, Nathan C., Horton, Matthew K., Munro, Jason M., Griffin, Sinéad M., Persson, Kristin A., and Shenoy, Vivek B. Science Advances 2020 [URL]
2. An improved symmetry-based approach to reciprocal space path selection in band structure calculations Munro, Jason M., Latimer, Katherine., Horton, Matthew K., Dwaraknath, Shyam, and Persson, Kristin A. npj Computational Materials 2020 [URL]
3. Antisymmetry: Fundamentals and Applications Padmanabhan, *Hari, Munro, *Jason M., Dabo, Ismaila, and Gopalan, Venkatraman Annual Review of Materials Research 2020 [URL] *co-first authors
4. Tuning Triplet-Pair Separation versus Relaxation Using a Diamond Anvil Cell Doucette, Grayson S., Huang, Haw-Tyng, Munro, Jason M., Munson, Kyle T., Park, Changyong, Anthony, John E., Strobel, Timothy, Dabo, Ismaila, Badding, John V., and Asbury, John B. Cell Reports Physical Science 2020 [URL]

2019

1. Understanding the influence of defects and surface chemistry on ferroelectric switching: a ReaxFF investigation of BaTiO 3 Akbarian, Dooman, Yilmaz, Dundar E., Cao, Ye, Ganesh, P., Dabo, Ismaila, Munro, Jason M., Van Ginhoven, Renee, and Duin, Adri C. T. Physical Chemistry Chemical Physics 2019 [URL]
2. Implementation of distortion symmetry for the nudged elastic band method with DiSPy Munro, Jason M., Liu, Vincent S., Gopalan, Venkatraman, and Dabo, Ismaila npj Computational Materials 2019 [URL]
3. Conjugated Block Copolymers as Model Systems to Examine Mechanisms of Charge Generation in Donor-Acceptor Materials Aplan, Melissa P., Grieco, Christopher, Lee, Youngmin, Munro, Jason M., Lee, Wonho, Gray, Jennifer L., Seibers, Zach D., Kuei, Brooke, Litofsky, Joshua H., Kilbey, S. Michael, Wang, Qing, Dabo, Ismaila, Asbury, John B., and Gomez, Enrique D. Advanced Functional Materials 2019 [URL]
4. Vibrational probe of the origin of singlet exciton fission in TIPS-pentacene solutions Grieco, Christopher, Doucette, Grayson S., Munson, Kyle T., Swartzfager, John R., Munro, Jason M., Anthony, John E., Dabo, Ismaila, and Asbury, John B. The Journal of Chemical Physics 2019 [URL]

2018

1. Revealing the Importance of Energetic and Entropic Contributions to the Driving Force for Charge Photogeneration Aplan, Melissa P., Munro, Jason M., Lee, Youngmin, Brigeman, Alyssa N., Grieco, Christopher, Wang, Qing, Giebink, Noel C., Dabo, Ismaila, Asbury, John B., and Gomez, Enrique D. ACS Applied Materials & Interfaces 2018 [URL]
2. Discovering minimum energy pathways via distortion symmetry groups Munro, Jason M., Akamatsu, Hirofumi, Padmanabhan, Haricharan, Liu, Vincent S., Shi, Yin, Chen, Long-Qing, VanLeeuwen, Brian K., Dabo, Ismaila, and Gopalan, Venkatraman Physical Review B 2018 [URL]
3. Spatio-temporal symmetry – crystallographic point groups with time translations and time inversion Liu, Vincent S., VanLeeuwen, Brian K., Munro, Jason M., Padmanabhan, Haricharan, Dabo, Ismaila, Gopalan, Venkatraman, and Litvin, Daniel B. Acta Crystallographica Section A Foundations and Advances 2018 [URL]

2017

1. Triplet Transfer Mediates Triplet Pair Separation during Singlet Fission in 6,13-Bis(triisopropylsilylethynyl)-Pentacene Grieco, Christopher, Doucette, Grayson S., Munro, Jason M., Kennehan, Eric R., Lee, Youngmin, Rimshaw, Adam, Payne, Marcia M., Wonderling, Nichole, Anthony, John E., Dabo, Ismaila, Gomez, Enrique D., and Asbury, John B. Advanced Functional Materials 2017 [URL]
2. Spatio-Temporal Symmetry—Point Groups with Time Translations Padmanabhan, Haricharan, Kingsland, Maggie, Munro, Jason M., Litvin, Daniel, and Gopalan, Venkatraman Symmetry 2017 [URL]