Chenru Duan
Affiliations: | 2017-2022 | Massachusetts Institute of Technology, Cambridge, MA, United States |
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Publications
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Kevlishvili I, Duan C, Kulik HJ. (2023) Classification of Hemilabile Ligands Using Machine Learning. The Journal of Physical Chemistry Letters. 14: 11100-11109 |
Ariyarathna IR, Cho Y, Duan C, et al. (2023) Gas-phase and solid-state electronic structure analysis and DFT benchmarking of HfCO. Physical Chemistry Chemical Physics : Pccp. 25: 26632-26639 |
Vennelakanti V, Taylor MG, Nandy A, et al. (2023) Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe(II) spin crossover complexes. The Journal of Chemical Physics. 159 |
Cytter Y, Nandy A, Duan C, et al. (2023) Insights into the deviation from piecewise linearity in transition metal complexes from supervised machine learning models. Physical Chemistry Chemical Physics : Pccp. 25: 8103-8116 |
Terrones GG, Duan C, Nandy A, et al. (2023) Low-cost machine learning prediction of excited state properties of iridium-centered phosphors. Chemical Science. 14: 1419-1433 |
Duan C, Nandy A, Terrones GG, et al. (2022) Active Learning Exploration of Transition-Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores. Jacs Au. 3: 391-401 |
Cho Y, Nandy A, Duan C, et al. (2022) DFT-Based Multireference Diagnostics in the Solid State: Application to Metal-Organic Frameworks. Journal of Chemical Theory and Computation. 19: 190-197 |
Arunachalam N, Gugler S, Taylor MG, et al. (2022) Ligand additivity relationships enable efficient exploration of transition metal chemical space. The Journal of Chemical Physics. 157: 184112 |
Duan C, Ladera AJ, Liu JC, et al. (2022) Exploiting Ligand Additivity for Transferable Machine Learning of Multireference Character across Known Transition Metal Complex Ligands. Journal of Chemical Theory and Computation |
Duan C, Nandy A, Adamji H, et al. (2022) Machine Learning Models Predict Calculation Outcomes with the Transferability Necessary for Computational Catalysis. Journal of Chemical Theory and Computation |