Publications

[Submitted] R. Samajdar, H. Yang, S. Yi, C.-I Wang, M. Meigooni, X. Liu, N. Angello, W. Wang, M. Burke, E. Tajkhorshid, N. E. Jackson, J. Moore, and C. Schroder, “Dynamic Au-C anchors in molecular junctions under oriented external electric fields” 

C.-I Wang, J. C. Maier, and N. E. Jackson, “Accessing the Electronic Structure of Liquid Crystalline Semiconductors with Bottom-Up Electronic Coarse-Graining,” Chem. Sci., 2024, 15, 8390-8403. 

C.-H. Yang, C.-I Wang, Y.-S. Wang, and C.-P. Hsu, “Non-negligible Outer-Shell Reorganization Energy for Charge Transfer in Nonpolar Systems” J. Chem. Theory Comput., 2024, 20, 6981-6991.

J. C. Maier, C.-I Wang, and N. E. Jackson, “Distilling Coarse-Grained Representations of Molecular Electronic Structure with Continuously Gated Message Passing,” J. Chem. Phys., 2024, 160, 024109.

H.-H. Lin, C.-I Wang, C.-H. Yang, M. K. Secario, and C.-P. Hsu, “A Two-step Machine-Learning Approach for Charge-Transfer Coupling with Structurally Diverse Data,” J. Phys. Chem. A, 2024, 128, 271-280.

C.-I Wang, and N. E. Jackson, “Bringing Quantum Mechanics to Coarse-Grained Soft Materials Modeling,” Chem. Mater., 2023, 35, 1470-1486, Up-and-Coming Investigator Series.

C.-I Wang, J. C. Maier, and N. E. Jackson, “Identifying Coarse-Grained Representations for Electronic Predictions,” J. Chem. Theory Comput., 2023, 19, 4982-4990.

Y.-S. Wang, C.-I Wang, C.-H. Yang, and C.-P. Hsu, “Machine-Learned Dynamic Disorder of Electron Transfer Coupling” J. Chem. Phys., 2023, 159, 034103.

A. Manjanath, C.-H. Yang, K. Kue, C.-I Wang, G. C. Claudio, and C.-P. Hsu, “Enhancing Singlet Fission Coupling with Nonbonding Orbitals,” J. Chem. Theory Comput., 2022, 18, 1017-1029.

Y.-S. Lin, S. Y. Abate, C.-I Wang, C.-C. Chueh, C.-P. Hsu, Y.-T. Tao, and S.-S. Sun, “Carbohelicene as New Series Hole-Transporting Molecules for High-Performance Perovskite Solar Cells,” ACS Appl. Mater. Interfaces, 2021, 13, 20051-20059.

C.-H. Wu, C.-C. Hua, and C.-I Wang, “Effects of Solvation Shell Relaxation on Chain Association Mechanisms in Poly(3-hexylthiophene) Solutions,” Phys. Chem. Chem. Phys., 2021, 23, 12005-12014.

C.-I Wang, I. Joanito, C.-F. Lan, and C.-P. Hsu, “Artificial Neural Networks for Predicting Charge Transfer Coupling,” J. Chem. Phys., 2020, 153, 214113. 

C.-I Wang, M. K. E. Braza, G. C. Claudio, R. B. Nellas, and C.-P. Hsu, “Machine Learning for Predicting the Electronic Transfer Coupling,” J. Phys. Chem. A, 2019, 123, 7792-7802. (2020 Postdoctoral Researcher Academic Research Award)

C.-I Wang,* W.-K. Tsai,* C.-H. Liao, M.-H. Liu, T.-J. Kuo, C.-P. Hsu, S.-Y. Lin, C.-Y. Wu, J. R. Pyle, J. Chen, and Y.-H. Chan, “Molecular Design of Near-Infrared Fluorescent Pdots for Tumor Targeting: Aggregation Induced Emission versus Anti-Aggregation-Caused Quenching,” Chem. Sci., 2019, 10, 198-270. (*Equal contribution)

C.-I Wang, C.-H. Hsu, and C.-C. Hua, “The Correspondence between the Conformational and Chromophoric Properties of Amorphous Conjugated Polymers in Mesoscale Condensed Systems,” Phys. Chem. Chem. Phys., 2017, 19, 20818-20828.

H.-L. Yi, C.-H. Wu, C.-I Wang, and C.-C. Hua, “Solvent-Regulated Mesoscale Aggregation Properties of Dilute pBTTT-C14 Solution,” Macromolecules, 2017, 50, 5498-5509.

C.-I Wang, and C.-C. Hua, “Solubility of C60 and PCBM in Organic Solvents,” J. Phys. Chem. B, 2015, 119, 14496-14504. (Article downloaded: over 8000 times)

C.-I Wang, C.-C. Hua, and S.-A. Chen, “Dynamic Solvation Shell and Solubility of C60 in Organic Solvents,” J. Phys. Chem. B, 2014, 118, 9964-9973.

C.-I Wang, C.-H. Hsu, C.-C. Hua, and S.-A. Chen, “Molecular Dynamics Study of Pair Interactions, Interfacial Microstructure, and Nanomorphology of C60/MEH-PPV Hybrids,” J. Polym. Res., 2013, 20, 188.