Veaceslav Coropceanu

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Journals/Publications

• Brédas, J., Purcell, T., Coropceanu, V., & Shaban Tameh, M. (2024). Prediction of the Infrared Absorbance Intensities and Frequencies of Hydrocarbons: A Message Passing Neural Network Approach. Journal of Physical Chemistry A, 128(44). doi:10.1021/acs.jpca.4c06745
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  Accurately and efficiently predicting the infrared (IR) spectra of a molecule can provide insights into the structure-properties relationships of molecular species, which has led to a proliferation of machine learning tools designed for this purpose. However, earlier studies have focused primarily on obtaining normalized IR spectra, which limits their potential for a comprehensive analysis of molecular behavior in the IR range. For instance, to fully understand and predict the optical properties, such as the transparency characteristics, it is necessary to predict the molar absorptivity IR spectra instead. Here, we propose a graph-based communicative message passing neural network algorithm that can predict both the peak positions and absolute intensities corresponding to density functional theory calculated molar absorptivities in the IR domain. By modifying existing spectral loss functions, we show that our method is able to predict with DFT-accuracy level the IR molar absorptivities of a series of hydrocarbons containing up to ten carbon atoms and apply the model to a set of larger molecules. We also compare the predicted spectra with those generated by the direct message passing neural network. The results suggest that both algorithms demonstrate similar predictive capabilities for hydrocarbons, indicating that either model could be effectively used in future research on spectral prediction for such systems.
• Cho, E., Hong, M., Yang, Y. S., Cho, Y. J., Coropceanu, V., & Brédas, J. (2022). Energy transfer processes in hyperfluorescent organic light-emitting diodes. Journal of Materials Chemistry C.
• Cho, E., Pratik, S. M., Pyun, J., Coropceanu, V., & Brédas, J. (2022). Ring-to-Chain Structural Relaxation of Elemental Sulfur upon Photoexcitation. ACS Materials Letters, 4(11), 2362-2367.
• He, C., Chen, Z., Wang, T., Shen, Z., Li, Y., Zhou, J., Yu, J., Fang, H., Li, Y., Li, S., Lu, X., Ma, W., Gao, F., Xie, Z., Coropceanu, V., Zhu, H., Bredas, J., Zuo, L., & Chen, H. (2022). Asymmetric electron acceptor enables highly luminescent organic solar cells with certified efficiency over 18%. Nature Communications, 13(1), 2598.
• Liu, Y., Zheng, Z., Coropceanu, V., Brédas, J., & Ginger, D. S. (2022). Lower limits for non-radiative recombination loss in organic donor/acceptor complexes. Materials Horizons, 9(1), 325-333.
• Martinati, M., Wenseleers, W., Shi, L., Pratik, S. M., Rohringer, P., Cui, W., Pichler, T., Coropceanu, V., Brédas, J., & Cambré, S. (2022). Electronic structure of confined carbyne from joint wavelength-dependent resonant Raman spectroscopy and density functional theory investigations. Carbon, 189, 276-283.
• Pratik, S. M., Coropceanu, V., & Brédas, J. (2022). Enhancement of Thermally Activated Delayed Fluorescence (TADF) in Multi-Resonant Emitters via Control of Chalcogen Atom Embedding. Chemistry of Materials, 34(17), 8022-8030.
• Pratik, S. M., Coropceanu, V., & Brédas, J. (2022). Purely Organic Emitters for Multiresonant Thermally Activated Delay Fluorescence: Design of Highly Efficient Sulfur and Selenium Derivatives. ACS Materials Letters, 440-447.
• R., L. B., Raval, P., Pawlak, T., Du, Z., Wang, T., Kupgan, G., Schopp, N., Chae, S., Yoon, S., Yi, A., Jung, K. H., Coropceanu, V., Brédas, J., Nguyen, T., & Reddy, G. (2022). Resolving Atomic-Scale Interactions in Nonfullerene Acceptor Organic Solar Cells with Solid-State NMR Spectroscopy, Crystallographic Modelling, and Molecular Dynamics Simulations. Advanced Materials, 34(6), 2105943.
• Zhang, T., Wang, F., Kim, H., Choi, I., Wang, C., Cho, E., Konefal, R., Puttisong, Y., Terado, K., Kobera, L., Chen, M., Yang, M., Bai, S., Yang, B., Suo, J., Yang, S., Liu, X., Fu, F., Yoshida, H., , Chen, W. M., et al. (2022). Ion-modulated radical doping of spiro-OMeTAD for more efficient and stable perovskite solar cells. Science, 377(6605), 495-501.
• Chen, X., Qian, D., Wang, Y., Kirchartz, T., Tress, W., Yao, H., Yuan, J., Hülsbeck, M., Zhang, M., Zou, Y., Sun, Y., Li, Y., Hou, J., Inganäs, O., Coropceanu, V., Bredas, J., & Gao, F. (2021). A unified description of non-radiative voltage losses in organic solar cells. Nature Energy, 6(8), 799-806.
• Cho, E., Coropceanu, V., & Brédas, J. (2021). Impact of chemical modifications on the luminescence properties of organic neutral radical emitters. Journal of Materials Chemistry C, 9(33), 10794-10801.
• Cho, E., Hong, M., Coropceanu, V., & Brédas, J. (2021). The Role of Intermolecular Interactions on the Performance of Organic Thermally Activated Delayed Fluorescence (TADF) Materials. Advanced Optical Materials, 9(14), 2002135.
• Selezneva, E., Vercouter, A., Schweicher, G., Lemaur, V., Broch, K., Antidormi, A., Takimiya, K., Coropceanu, V., Brédas, J., Melis, C., Cornil, J., & Sirringhaus, H. (2021). Strong Suppression of Thermal Conductivity in the Presence of Long Terminal Alkyl Chains in Low-Disorder Molecular Semiconductors. Advanced Materials, 33(37), 2008708.
• Abroshan, H., Cho, E., Coropceanu, V., & Brédas, J. (2020). Suppression of Concentration Quenching in Ortho-Substituted Thermally Activated Delayed Fluorescence Emitters. Advanced Theory and Simulations, 3(2), 1900185.
• Abroshan, H., Coropceanu, V., & Brédas, J. (2020). Hyperfluorescence-Based Emission in Purely Organic Materials: Suppression of Energy-Loss Mechanisms via Alignment of Triplet Excited States. ACS Materials Letters, 2(11), 1412-1418.
• Abroshan, H., Coropceanu, V., & Brédas, J. (2020). Radiative and Nonradiative Recombinations in Organic Radical Emitters: The Effect of Guest–Host Interactions. Advanced Functional Materials, 30(35), 2002916.
• Abroshan, H., Zhang, Y., Zhang, X., Fuentes-Hernandez, C., Barlow, S., Coropceanu, V., Marder, S. R., Kippelen, B., & Brédas, J. (2020). Thermally Activated Delayed Fluorescence Sensitization for Highly Efficient Blue Fluorescent Emitters. Advanced Functional Materials, 30(52), 2005898.
• Ashokan, A., Hanson, C., Corbin, N., Brédas, J., & Coropceanu, V. (2020). Electronic, vibrational, and charge-transport properties of benzothienobenzothiophene–TCNQ co-crystals. Materials Chemistry Frontiers, 4(12), 3623-3631.
• Ashokan, A., Wang, T., Coropceanu, V., & Brédas, J. (2020). Bulk Heterojunction Solar Cells: Insight into Ternary Blends from a Characterization of the Intermolecular Packing and Electronic Properties in the Corresponding Binary Blends. Advanced Theory and Simulations, 3(7), 2000049.
• Cho, E., Coropceanu, V., & Brédas, J. (2020). Electronic Structure of Multicomponent Organic Molecular Materials: Evaluation of Range-Separated Hybrid Functionals. Journal of Chemical Theory and Computation, 16(6), 3712-3719.
• Cho, E., Coropceanu, V., & Brédas, J. (2020). Organic Neutral Radical Emitters: Impact of Chemical Substitution and Electronic-State Hybridization on the Luminescence Properties. Journal of the American Chemical Society, 142(41), 17782-17786.
• ChoEunkyung, ., LiuLei, ., CoropceanuVeaceslav, ., & BrédasJean-Luc, . (2020). Impact of secondary donor units on the excited-state properties and thermally activated delayed fluorescence (TADF) efficiency of pentacarbazole-benzonitrile emitters. The Journal of Chemical Physics, 153(14), 144708.
• Zhang, G., Chen, X., Xiao, J., Chow, P., Ren, M., Kupgan, G., Jiao, X., Chan, C., Du, X., Xia, R., Chen, Z., Yuan, J., Zhang, Y., Zhang, S., Liu, Y., Zou, Y., Yan, H., Wong, K. S., Coropceanu, V., , Li, N., et al. (2020). Delocalization of exciton and electron wavefunction in non-fullerene acceptor molecules enables efficient organic solar cells. Nature Communications, 11(1), 3943.
• de, S., Coropceanu, V., da, S., & Sini, G. (2020). On the Physical Origins of Charge Separation at Donor–Acceptor Interfaces in Organic Solar Cells: Energy Bending versus Energy Disorder. Advanced Theory and Simulations, 3(4), 1900230.