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.
Journal
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Light Emission in 2D Silver Phenylchalcogenolates
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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A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery
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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Machine learning models predict calculation outcomes with the transferability necessary for computational catalysis
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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Ligand Additivity and Divergent Trends in Two Types of Delocalization Errors from Approximate Density Functional Theory
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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DFT-based Multireference Diagnostics in the Solid State: Application to Metal–organic Frameworks
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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Eliminating Delocalization Error to Improve Heterogeneous Catalysis Predictions with Molecular DFT+U
Bajaj, A., & Kulik, H. J. (2022). Eliminating Delocalization Error to Improve Heterogeneous Catalysis Predictions with Molecular DFT+U. Journal of Chemical Theory and Computation, 18, 1142-1155.
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Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations
Ariyarathna, I. R., Duan, C., & Kulik, H. J. (2022). Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations. Journal of Chemical Physics, 156, 184113.
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Gas-Phase and Solid-State Electronic Structure Analysis and DFT Benchmarking of HfCO
Ariyarathna, I. R., Cho, Y., Duan, C., & Kulik, H. J. (2023). Gas-Phase and Solid-State Electronic Structure Analysis and DFT Benchmarking of HfCO. Physical Chemistry Chemical Physics, 25, 26632–26639.
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Nguyen, N. C., Terrana, S., & Peraire, J. (2022). Large-Eddy Simulation of Transonic Buffet Using Matrix-Free Discontinuous Galerkin Method. AIAA Journal, 60(5), 3060–3077.
Nguyen, N. C., Terrana, S., & Peraire, J. (2022). Large-Eddy Simulation of Transonic Buffet Using Matrix-Free Discontinuous Galerkin Method. AIAA Journal, 60(5), 3060–3077.