A list of selected publications and papers.
Paper

William S. Moses, Sri Hari Krishna Narayanan, Ludger Paehler, Valentin Churavy, Michel Schanen, Jan Hückelheim, Johannes Doerfert, and Paul Hovland. 2022. Scalable automatic differentiation of multiple parallel paradigms through compiler augmentation. In Proceedings of the International Conference on High Performance Computing, Networking, Storage and Analysis (SC ’22). IEEE Press, Article 60, 1–18.

https://dl.acm.org/doi/abs/10.5555/3571885.3571964
Paper

Tao B. Schardl, I-Ting Angelina Lee.  2023.  OpenCilk: A Modular and Extensible Software Infrastructure for Fast Task-Parallel Code.  In Proceedings of the 28th ACM SIGPLAN Annual Symposium on Principles and Practice of Parallel Programming (PPoPP ’23).  189–203.

https://doi.org/10.1145/3572848.3577509
Journal

Sakurada, T., Cho, Y., Paritmongkol, W., Wan, R., Su, A., Lee, W. S., Shcherbakov-Wu, W., Müller, P., Kulik, H. J., & Tisdale, W. A. (2023). 1D hybrid semiconductor silver 2,6-difluorophenylselenolate. Journal of the American Chemical Society, 145, 5183-5190.

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Journal

Lee, W.-S., Cho, Y., Powers, E. R., Paritmongkol, W., Sakurada, T., Kulik, H. J., & Tisdale, W. A. (2022). Light Emission in 2D Silver Phenylchalcogenolates. ACS Nano, 16, 20318-20328.

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Journal

Duan, C., Nandy, A., Meyer, R., Arunachalam, N., & Kulik, H. J. (2023). A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery. Nature Computational Science, 3, 38-47.

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Journal

Duan, C., Nandy, A., Adamji, H., Roman-Leshkov, Y., & Kulik, H. J. (2022). Machine learning models predict calculation outcomes with the transferability necessary for computational catalysis. Journal of Chemical Theory and Computation, 18, 4282-4292.

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Journal

Cytter, Y., Nandy, A., Bajaj, A., & Kulik, H. J. (2022). Ligand Additivity and Divergent Trends in Two Types of Delocalization Errors from Approximate Density Functional Theory. The Journal of Physical Chemistry Letters, 13, 4549-4555.

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Journal

Cho, Y., Nandy, A., Duan, C., & Kulik, H. J. (2023). DFT-based Multireference Diagnostics in the Solid State: Application to Metal–organic Frameworks. Journal of Chemical Theory and Computation, 19, 190-197.

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