Institute of Chemistry, Academia Sinica

Charge transport and energy transfer in advanced materials

In recent years, researches focusing on advanced materials and on molecular level of understanding in biological systems have attracted a lot of attention.One class of important reactions in these areas is the electron transfer (ET) process. Understanding of the corresponding electronic coupling becomes important since the coupling is an important parameter in the ET rate expression in the weak-coupling limit. Theoretical determination of ET coupling does not only provide a route to deeply understand the ET process, but also offers crucial hints to the designing of new functional molecules.

Electronic coupling is an important factor in the ET rate constant, in the weak-coupling limit.We have developed several new methods in calculating ET coupling and applied them to functional organic molecules.Besides we are also interested in excitation energy transfer (EET), where excitation energy between two molecules/fragments is exchanged.The singlet-singlet EET is widely known as Forster’s dipole-dipole interaction.We have recently studied the triplet-triplet EET, which is similar to the Dexter’s exchange coupling.For the first time, ab initio triplet-triplet exchange coupling is calculated and reported.Our results offers the basis to understand previous experimental observation without additional mechanisms.

Dynamic description of biological systems

With our experiences in computational chemistry, we have developed tools for simulating and describing molecular biology at the systems level.By cooperating with experimentalists, we offer conclusions derived from mathematics and computer simulations, and therefore the understanding of biological problems is enhanced.

• "深耕研究計畫"  (2017)
• "Annual Best Article Award"  (2016)
• 國科會傑出研究獎  (2012)
• 第12屆水木化學文教基金會傑出青年學者獎  (2011)
• Pople Medal from the Asia-Pacific Association of the Theoretical & Computational Chemists  (2010)
• 中研院年輕學者研究著作獎  (2009)
• 吳大猷先生紀念獎  (2008)
• 美國李氏傳統基金會獎  (2002)

1. Chepyala, S. R.; Chen, Y.-C.; Yan, C. C.-S.; Lu, C.-Y. D.; Wu, Y.-C.; Hsu, C.-P. Noise propagation with interlinked feed-forward pathways. Scientific Reports (accepted for publication).
   
2. Chou, H.-H.; Reddy, K. S. K.; Wu, H.-P.; Guo, B.-C.; Lee, H.-W.; Diau, E. W.-G.; Hsu, C.-P.; Yeh, C.-Y. Influence of Phenylethynylene of Push-Pull Zinc Porphyrins on the Photovoltaic Performance. ACS Appl. Mater. Interfaces 2016, 8, 3418.
   
3. Fliegl, H.; You, Z.-Q.; Hsu, C.-P.; Sundholm, D. The Excitation Spectra of Naphthalene Dimers: Frenkel and Charge-transfer Excitons. J. Chin. Chem. Soc. 2016, 63, 20.
   
4. Wu, T.-L.; Kuo, C.-H.; Lin, B.-C.; Tao, Y.-T.; Hsu, C.-P.; Liu, R.-S. Synthesis of planar dibenzo[de,op]bistetracene derivatives for organic field-effect transistor applications: substituent effect on crystal packing and charge transport property. J. Mster. Chem. C 2015, 3, 7583.
   
5. You, Z.-Q.; Hung, Y.-C.; Hsu, C.-P. Calculating Electron-Transfer Coupling with Density Functional Theory: The Long-Range-Corrected Density Functionals. J. Phys. Chem. B 2015, 119, 7480.
   
6. Hsu, Y.-C.; Shen, J.-S.; Lin, B.-C.; Chen, W.-C.; Chan, Y.-T.; Ching, W.-M.; Yap, G. P. A.; Hsu, C.-P.; Ong, T.-G. Synthesis and Isolation of an Acyclic Tridentate Bis (pyridine) carbodicarbene and Studies on Its Structural Implications and Reactivities. Angew. Chem. 2015, 127, 2450.
   
7. Yang, C.-H.; Hsu, C.-P. First-Principle Characterization for Singlet Fission Couplings. J. Phys. Chem. Lett. 2015, 6, 1925.
   
8. Williams, R. M.; Brouwer, A. M.; Chen, H.-C.; Hsu, C.-P.; Reek, J. N. H. Highly Soluble Benzo[ghi]perylenetriimide Derivatives: Stable and Air-Insensitive Electron Acceptors for Artificial Photosynthesis. ChemSusChem 2015, 8, 3639.
9. Shao, Y.; Hsu, C.-P.; Gill P. M. H. et al. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package. Mol. Phys. 2015, 113(2), 184.
10. Lin, B.-C.; Koo, B. T.; Clancy P.; Hsu, C.-P. Theoretical Investigation of Charge-Transfer Processes at Pentacene–C60 Interface: The Importance of Triplet Charge Separation and Marcus Electron Transfer Theory. J. Phys. Chem. C 2014, 118 (41), 23605.
11. Hsu,Y.‐C.; Shen J.-S; Lin, B.-C.; Chen W.‐C.; Chan Y.‐T.; Ching W.‐M.; Yap,G.; Hsu, C.-P.; Ong,T.‐G. Synthesis and Isolation of an Acyclic Tridentate Bis (pyridine) carbodicarbene and Studies on Its Structural Implications and Reactivities. Angew. Chem. Int. Ed. 2014, 126, 1.
12. Chen, W.-C.; Lee, C.-Y.; Lin, B.-C.; Hsu, Y.-C.; Shen, J.-S.; Hsu, C.-P.; Yap, G. P. A.; Ong, T.-G. The Elusive Three-Coordinate Dicationic Hydrido Boron Complex. J. Am. Chem. Soc. 2014, 136(3), 914
    
13. You, Z.-Q.; Hsu, C.-P. Theory and Calculation for the Electronic Coupling in Excitation Energy Transfer. Int. J. Quan. Chem. 2014, 114(2), 102.
    
14. Yan, C.-C. S.; Hsu, C.-P. The Fluctuation-dissipation Theorem for Stochastic Kinetics-Implications on Genetic Regulations. J. Chem. Phys 2013, 139, 224109.
    
15. Yang, C.-H.; Hsu, C.-P. A Multi-state Fragment Charge Difference Approach for Diabatic States in Electron Transfer: Extension and Automation. J. Chem. Phys 2013, 139, 154104.
    
16. Liu, K.-L.; Lee, S.-J.; Chen, I. C.; Hsu, C.-P.; Chen, C.-H.; Luh, T.-Y. Ultrafast Energy Transfer in Divinylbiphenyl and Divinylstilbene Copolymers Bridged by Silylene. J. Phys. Chem. C 2013, 117, 64. 
    
17. Hsu, J. C. C.; Chen, E. H. L.; Snoeberger, R. C.; Luh, F. Y.; Lim, T. S.; Hsu, C.-P.; Chen, R. P. Y. Thioflavin T and Its Photoirradiative Derivatives: Exploring Their Spectroscopic Properties in the Absence and Presence of Amyloid Fibrils. J. Phys. Chem. B 2013, 117, 3459.
    
18. Simokaitiene, J.; Stanislovaityte, E.; Grazulevicius, J. V.; Jankauskas, V.; Gu, R.; Dehaen, W.; Hung, Y.-C.; Hsu, C.-P. Synthesis and Properties of Methoxyphenyl-Substituted Derivatives of Indolo[3,2-b]carbazole. J. Org. Chem. 2012, 77, 4924.
    
19. You, Z.-Q.; Hsu, C.-P. Ab Inito Study on Triplet Excitation Energy Transfer in Photosynthetic Light-Harvesting Complexes. J. Phys. Chem. A 2011, 115, 4092.
    
20. Sakalyte, A.; Simokaitiene, J.; Tomkeviciene, A.; Keruckas, J.; Buika, G.; Grazulevicius, J. V.; Jankauskas, V.; Hsu, C.-P.; Yang, C.-H. Effect of Methoxy Substituents on the Properties of the Derivatives of Carbazole and Diphenylamine. J. Phys. Chem. C 2011, 115, 4856.
    
21. Kao, M.-T.; Chen, J.-H.; Chu, Y.-Y.; Tseng, K.-P.; Hsu, C.-H.; Wong, K.-T.; Chang, C.-W.; Hsu, C.-P.; Liu, Y.-H. Facile Synthesis of 5,10,15-Hexaaryl Truxenes: Structure and Properties. Org. Lett. 2011, 13, 1714.
22. Lin, B.-C.; Cheng, C.-P.; You, Z.-Q.; Hsu, C.-P. The role of CH-π interaction in the charge transfer properties in tris(8-Hydroxyquinolinato)aluminium(III). PCCP, 2011, 13, 20704.
23. You, Z.-Q.; Hsu, C.-P. The fragment spin difference scheme for triplet-triplet energy transfer coupling. J. Chem. Phys. 2010, 133, 074105.
24. Liu, K.-L.; Lee, S.-J.; Chen, I.-C.; Hsu, C.-P.; Yeh; M.-Y. Luh, T.-Y. Ultrafast Energy Transfer in a Regioregular Silylene-Spaced Copolymer. J. Phys. Chem. C 2010, 114, 13909.
25. Chen, C.-H.; Hsu, Y.-C.; Chou, H.-H.; Thomas, K. R. J.; Lin, J. T.; Hsu, C.-P. Dipolar Compounds Containing Fluorene and a Heteroaromatic Ring as the Conjugating Bridge for High-Performance Dye-Sensitized Solar Cells. Chem. Euro. J. 2010, 16, 3184.
26. Velusamy, M.; Hsu, Y.-C.; Lin, J. T.; Chang, C.-W.; Hsu, C.-P. 1-Alkyl-1H-imidazole-Based Dipolar Organic Compounds for Dye-Sensitized Solar Cells. Chem. Asian J. 2010, 5, 87.

Update： 2016-04-11

1. Erickson Fajiculay, Chao-Ping Hsu* Localization of Noise in Biochemical Networks. ACS Omega 2023-01-11, 8(3), 3043-3056.
2. Keng-Fang Hsu, Shih-Po Su, Hsiu-Feng Lu, Ming-Ho Liu, Yuan Jay Chang, Yi-Jang Lee, Huihua Kenny Chiang, Chao-Ping Hsu*, Chin-Wei Lu*, Yang-Hsiang Chan* TADF-based NIR-II semiconducting polymer dots for in vivo 3D bone imaging. Chemical Science 2022-08-18, 13(34), 10074-10081.
3. Hsin-Ya Tsai, Ming-Yu Chen, Chen Hsu, Kai-Yuan Kuan, Chi-Fon Chang, Che-Wei Wang, Chao-Ping Hsu, Nan-Wei Su* Luteolin Phosphate Derivatives Generated by Cultivating Bacillus subtilis var. Natto BCRC 80517 with Luteolin. Journal of Agricultural and Food Chemistry 2022-07-20, 70(28), 8738-8745.
4. Hsu Chao-Ping*, Hammarström Leif, Newton Marshall D. 65 years of electron transfer. The Journal of Chemical Physics 2022-07-14, 157(2), 020401.
5. Pounraj Thanasekaran, Bo-Chao Lin, Anusha Valaboju, Chang-Feng Lan, Che-Hao Chang, Chung-Chou Lee, Jing-Yun Wu, Dibyendu Bhattacharya, Tien-Wen Tseng, Hsien-Ming Lee, Chao-Ping Hsu*, Kuang-Lieh Lu* Molecular mechanics of glove‐like re(I) metallacycles: Toward light‐activated molecular catchers. Journal of the Chinese Chemical Society 2022-06-01, 69(8), 1392-1399.
6. Ho-Wei Wu, Erickson Fajiculay, Jing-Fen Wu, Ching-Cher Sanders Yan, Chao-Ping Hsu*, Shu-Hsing Wu* Noise reduction by upstream open reading frames. Nature Plants 2022-05-02, 8(5), 474-480.
7. Keat Ying Chan, Ching-Cher Sanders Yan, Hsiao-Yuh Roan, Shao-Chun Hsu, Tzu-Lun Tseng, Chung-Der Hsiao, Chao-Ping Hsu, Chen-Hui Chen* Skin cells undergo asynthetic fission to expand body surfaces in zebrafish. Nature 2022-04-27, 605(7908), 119-125.
8. Erickson Fajiculay, Chao-Ping Hsu* BioSANS: A software package for symbolic and numeric biological simulation. PLOS ONE 2022-04-18, 17(4), e0256409.
9. Shu-Hao Yeh, Weitao Yang, Chao-Ping Hsu* Reformulation of Thermally-Assisted-Occupation Density Functional Theory in the Kohn-Sham Framework. The Journal of Chemical Physics 2022-04-14, N/A, N/A.
10. Bryan Po-Wen Chen, Ruei-Yu He, Hung-Ming Chien, Chi-Chang Lee, Hsiao-Han Chuang, Chao-Ping Hsu, Jerry C. C. Chan, and Joseph Jen-Tse Huang* Superresolution Imaging of Photochromic Acylhydrazone Moieties on Amyloid Nanofibrils: Implications for Photoswitchable Probes. ACS Applied Nano Materials 2022-02-25, 5(2), 1734-1739.
11. Fang-Ju Lin, Yao-Jin Ke, Kai-Yuan Kuan, Chao-Ping Hsu, and Yu-Tai Tao* Solvent Polarity-Modulated Molecular Alignment of Linear Diacetylenic Acid Films by Solution Shearing. ACS Applied Polymer Materials 2022-02-22, 4(3), 1903-1910.
12. Aaditya Manjanath, Chou-Hsun Yang, Karl Kue, Chun-I Wang, Gil C. Claudio, and Chao-Ping Hsu* Enhancing Singlet Fission Coupling with Nonbonding Orbitals. Journal of Chemical Theory and Computation 2022-02-08, 18(2), 1017-1029.
13. Jayakrishnan Aerathupalathu Janardhanan, Anusha Valaboju, Udesh Dhawan, Tharwat Hassan Mansoure, Ching-Cher Sanders Yan, Chou-Hsun Yang, Bhaskarchand Gautam, Chao-Ping Hsu*, Hsiao-hua Yu* Molecular and nano structures of chiral PEDOT derivatives influence the enantiorecognition of biomolecules. In silico analysis of chiral recognition. The Analyst 2021-12-07, 146(23), 7118-7125.
14. Seogjoo J. Jang*, Irene Burghardt, Chao-Ping Hsu, and Christopher J. Bardeen Excitons: Energetics and spatiotemporal dynamics. The Journal of Chemical Physics 2021-11-28, 155(20), 200401.
15. Yi-Xuan Li, Shih-Po Su, Chou-Hsun Yang, Ming-Ho Liu, Pin-Ho Lo, Yi-Chen Chen, Chao-Ping Hsu*, Yi-Jang Lee*, Huihua Kenny Chiang*, Yang-Hsiang Chan* Molecular Design of Ultrabright Semiconducting Polymer Dots with High NIR‐II Fluorescence for 3D Tumor Mapping. Advanced Healthcare Materials 2021-09-22, 10(24), 2100993.
16. Evgeny Epifanovsky, Andrew TB Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Narbe Mardirossian, Pavel Pokhilko, Alec F White, Marc P Coons, Adrian L Dempwolff, Zhengting Gan, Diptarka Hait, Paul R Horn, Leif D Jacobson, Ilya Kaliman, Jörg Kussmann, Adrian W Lange, Ka Un Lao, Daniel S Levine, Jie Liu, Simon C McKenzie, Adrian F Morrison, Kaushik D Nanda, Felix Plasser, Dirk R Rehn, Marta L Vidal, Zhi-Qiang You, Ying Zhu, Bushra Alam, Benjamin J Albrecht, Abdulrahman Aldossary, Ethan Alguire, Josefine H Andersen, Vishikh Athavale, Dennis Barton, Khadiza Begam, Andrew Behn, Nicole Bellonzi, Yves A Bernard, Eric J Berquist, Hugh GA Burton, Abel Carreras, Kevin Carter-Fenk, Romit Chakraborty, Alan D Chien, Kristina D Closser, Vale Cofer-Shabica, Saswata Dasgupta, Marc De Wergifosse, Jia Deng, Michael Diedenhofen, Hainam Do, Sebastian Ehlert, Po-Tung Fang, Shervin Fatehi, Qingguo Feng, Triet Friedhoff, James Gayvert, Qinghui Ge, Gergely Gidofalvi, Matthew Goldey, Joe Gomes, Cristina E González-Espinoza, Sahil Gulania, Anastasia O Gunina, Magnus WD Hanson-Heine, Phillip HP Harbach, Andreas Hauser, Michael F Herbst, Mario Hernández Vera, Manuel Hodecker, Zachary C Holden, Shannon Houck, Xunkun Huang, Kerwin Hui, Bang C Huynh, Maxim Ivanov, Ádám Jász, Hyunjun Ji, Hanjie Jiang, Benjamin Kaduk, Sven Kähler, Kirill Khistyaev, Jaehoon Kim, Gergely Kis, Phil Klunzinger, Zsuzsanna Koczor-Benda, Joong Hoon Koh, Dimitri Kosenkov, Laura Koulias, Tim Kowalczyk, Caroline M Krauter, Karl Kue, Alexander Kunitsa, Thomas Kus, István Ladjánszki, Arie Landau, Keith V Lawler, Daniel Lefrancois, Susi Lehtola, Run R Li, Yi-Pei Li, Jiashu Liang, Marcus Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, Matthias Loipersberger, Arne Luenser, Aaditya Manjanath, Prashant Manohar, Erum Mansoor, Sam F Manzer, Shan-Ping Mao, Aleksandr V Marenich, Thomas Markovich, Stephen Mason, Simon A Maurer, Peter F McLaughlin, Maximilian FSJ Menger, Jan-Michael Mewes, Stefanie A Mewes, Pierpaolo Morgante, J Wayne Mullinax, Katherine J Oosterbaan, Garrette Paran, Alexander C Paul, Suranjan K Paul, Fabijan Pavošević, Zheng Pei, Stefan Prager, Emil I Proynov, Ádám Rák, Eloy Ramos-Cordoba, Bhaskar Rana, Alan E Rask, Adam Rettig, Ryan M Richard, Fazle Rob, Elliot Rossomme, Tarek Scheele, Maximilian Scheurer, Matthias Schneider, Nickolai Sergueev, Shaama M Sharada, Wojciech Skomorowski, David W Small, Christopher J Stein, Yu-Chuan Su, Eric J. Sundstrom, Zhen Tao, Jonathan Thirman, Gábor J. Tornai, Takashi Tsuchimochi, Norm M. Tubman, Srimukh Prasad Veccham, Oleg Vydrov, Jan Wenzel, Jon Witte, Atsushi Yamada, Kun Yao, Sina Yeganeh, Shane R. Yost, Alexander Zech, Igor Ying Zhang, Xing Zhang, Yu Zhang, Dmitry Zuev, Alán Aspuru-Guzik, Alexis T. Bell, Nicholas A. Besley, Ksenia B. Bravaya, Bernard R. Brooks, David Casanova, Jeng-Da Chai, Sonia Coriani, Christopher J. Cramer, György Cserey, A. Eugene DePrince III, Robert A. DiStasio Jr., Andreas Dreuw, Barry D. Dunietz, Thomas R. Furlani, William A. Goddard III, Sharon Hammes-Schiffer, Teresa Head-Gordon, Warren J. Hehre, Chao-Ping Hsu, Thomas-C. Jagau, Yousung Jung, Andreas Klamt, Jing Kong, Daniel S. Lambrecht, WanZhen Liang, Nicholas J. Mayhall, C. William McCurdy, Jeffrey B. Neaton, Christian Ochsenfeld, John A. Parkhill, Roberto Peverati, Vitaly A. Rassolov, Yihan Shao, Lyudmila V. Slipchenko, Tim Stauch, Ryan P. Steele, Joseph E. Subotnik, Alex J. W. Thom, Alexandre Tkatchenko, Donald G. Truhlar, Troy Van Voorhis, Tomasz A. Wesolowski, K. Birgitta Whaley, H. Lee Woodcock III, Paul M. Zimmerman, Shirin Faraji, Peter M. W. Gill, Martin Head-Gordon, John M. Herbert, and Anna I. Krylov* Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics 2021-08-28, 155(8), 084801.
17. Yeo-Sin Lin, Seid Yimer Abate, Chun-I Wang, Yuh-Sheng Wen, Chih-I Chen, Chao-Ping Hsu*, Chu-Chen Chueh*, Yu-Tai Tao*, Shih-Sheng Sun* Low-Cost Hole-Transporting Materials Based on Carbohelicene for High-Performance Perovskite Solar Cells. ACS Applied Materials & Interfaces 2021-04-26, 13(17), 20051-20059.
18. Da-Wei Lin, Yang Liu, Yue-Qi Lee, Po-Jiun Yang, Chia-Tse Ho, Jui-Chung Hong, Jye-Chian Hsiao, Der-Chien Liao, An-Jou Liang, Tzu-Chiao Hung, Yu-Chuan Chen, Hsiung-Lin Tu, Chao-Ping Hsu, Hsiao-Chun Huang* Construction of intracellular asymmetry and asymmetric division in Escherichia coli. Nature Communications 2021-02-09, 12(1), 888.
19. Chun-I Wang, Ignasius Joanito, Chang-Feng Lan, Chao-Ping Hsu* Artificial neural networks for predicting charge transfer coupling. The Journal of Chemical Physics 2020-12-07, 153(21), 214113.
20. Chao-Ping Hsu* Reorganization Energies and Spectral Densities for Electron Transfer Problems in Charge Transporting Materials. Physical Chemistry Chemical Physics 2020-10-14, 22, 21630-21641.
21. Ignasius Joanito, Ching-Cher Sanders, Jhih-Wei Chu, Shu-Hsing Wu, Chao-Ping Hsu*  Basal leakage in oscillation: coupled transcriptional and translational control using feed-forward loops. PLOS Computational Biology 2020-09, 16(9), e1007740.
22. Shu-Hao Yeh, Aaditya Manjanath, Yuan-Chung Cheng, Jeng-Da Chai*, Chao-Ping Hsu* Excitation energies from thermally assisted-occupation density functional theory: Theory and computational implementation. The Journal of Chemical Physics 2020-08, 153(8), 084120.
23. Aaditya Manjanath, Chao-Ping Hsu*, Yoshiyuki Kawazoe* Tuning the electronic and magnetic properties of pentagraphene through the C1 vacancy. 2D Materials 2020-07, 7(4), 045024.
24. Hsiao-Han Chuang, Dean J Tantillo*, Chao-Ping Hsu* Construction of Two-Dimensional Potential Energy Surfaces of Reactions with Post-Transition State Bifurcations. Journal of Chemical Theory and Computation 2020-05, 16(7), 4050-4060.
25. Yu-Jie Zhong, Chang-Feng Lan, Bo-Chao Lin, Chong-Der Hu, Yuan-Chung Cheng, Chao-Ping Hsu* The anisotropy and temperature dependence in the mobility of rubrene. Advances in Quantum Chemistry 2020-05, 81, 219-241.
26. Jiangnan Luo, Chun-Yuan Ting, Yan Li, Philip McQueen, Tzu-Yang Lin, Chao-Ping Hsu, Chi-Hon Lee Antagonistic regulation by insulin-like peptide and activin ensures the elaboration of appropriate dendritic field sizes of amacrine neurons. eLife 2020-03, 9,e50568.
27. Tzu-Yang Lin, Pei-Ju Chen, Hung-Hsiang Yu, Chao-Ping Hsu, Chi-Hon Lee Extrinsic Factors Regulating Dendritic Patterning. Frontiers in Cellular Neuroscience 2020, 14,470.
28. Chun‐Wei Chang, Chia‐Hui Wu, Mei‐Huei Lin, Pin‐Hsuan Liao, Chun‐Chi Chang, Hsiao‐Han Chuang, Su‐Ching Lin, Sarah Lam, Ved Prakash Verma, Chao‐Ping Hsu*, Cheng‐Chung Wang* Establishment of Guidelines for the Control of Glycosylation Reactions and Intermediates by Quantitative Assessment of Reactivity. Angewandte Chemie - International Edition 2019-09-13, 131(47), 16931-16935.
29. Chun-I Wang, Mac Kevin E Braza, Gil C Claudio, Ricky B Nellas, Chao-Ping Hsu* Machine Learning for Predicting Electron Transfer Coupling. The Journal of Physical Chemistry A 2019-08-20, 123(36), 7792-7802.
30. Hung-Hsuan Lin, Karl Y Kue, Gil C Claudio, Chao-Ping Hsu* First Principle Prediction of Intramolecular Singlet Fission and Triplet Triplet Annihilation Rates. Journal of Chemical Theory and Computation 2019-03-12, 15(4), 2246-2253.
31. Wei-Kai Tsai, Chun-I. Wang, Chia-Hsien Liao, Chun-Nien Yao, Tsai-Jhen Kuo, Ming-Ho Liu, Chao-Ping Hsu, Shu-Yi Lin, Chang-Yi Wu, Joseph R. Pyle, Jixin Chen, Yang-Hsiang Chan* Molecular Design of Near-Infrared Fluorescent Pdots for Tumor Targeting: Aggregation-Induced Emission versus Anti-Aggregation-Caused Quenching. Chemical Science 2019, 10(1), 198-207.
32. Ignasius Joanito, Jhih-Wei Chu, Shu-Hsing Wu, Chao-Ping Hsu* An incoherent feed-forward loop switches the Arabidopsis clock rapidly between two hysteretic states. SCIENTIFIC REPORTS 2018-09-17, 8(1),13944.
33. Hung‐Cheng Chen, Bing‐Huang Jiang, Chao‐Ping Hsu, Yao‐Yu Tsai, Ru‐Jong Jeng, Chih‐Ping Chen*, Ken‐Tsung Wong* The Twisted Benzo[ghi]‐Perylenetriimide Dimer as a 3D Electron Acceptor for Fullerene‐Free Organic Photovoltaics. CHEMISTRY-A EUROPEAN JOURNAL 2018-08-22, 24(66),17590-17597.
34. Yu‐Cheng Hsu, Vincent C‐C Wang*, Ka‐Chun Au‐Yeung, Chung‐Yu Tsai, Chun‐Chi Chang, Bo‐Chao Lin, Yi‐Tsu Chan, Chao‐Ping Hsu, Glenn PA Yap, Titel Jurca*, Tiow‐Gan Ong* One‐Pot Tandem Photoredox and Cross‐Coupling Catalysis with a Single Palladium Carbodicarbene Complex. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 2018-04, 57(17), 4622-4626.
35. Karl Y. Kue, Gil C. Claudio, Chao-Ping Hsu* Hamiltonian-Independent Generalization of the Fragment Excitation Difference Scheme. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2018-01, 14 (3),1304–1310.
36. Priyadharsini Karuppuswamy, Hung‐Cheng Chen, Pen‐Cheng Wang, Chao‐Ping Hsu*, Ken‐Tsung Wong*, Chih‐Wei Chu* The 3 D Structure of Twisted Benzo [ghi] perylene‐Triimide Dimer as a Non‐Fullerene Acceptor for Inverted Perovskite Solar Cells. ChemSusChem 2018-01, 11(2),415-423.
37. Ching-Cher Sanders Yan, Surendhar Reddy Chepyala, Chao-Ming Yen, Chao-Ping Hsu* Efficient and flexible implementation of Langevin simulation for gene burst production. Scientific Reports 2017-12-04, 7(1), 16851-1-16851-16.
38. Mandy M. Lee, Ju-Ling Lin, Che-Wei Chang, Chen-Yen Hung, Chih-Wei Chen, Chao-Ping Hsu*, Shih-Sheng Sun* Synthesis, Electrochemical and Photophysical Properties of 2,4,6-Tripyridyl-1,3,5-Triazine-Bridged Trinuclear Diimine Rhenium(I) Tricarbonyl Complexes. European Journal of Inorganic Chemistry 2017-12-01, 2017(44), 5224-5237.
39. Wen-Ching Chen, Wei-Chih Shih, Titel Jurca, Lili Zhao, Diego M. Andrada, Chun-Jung Peng, Chun-Chi Chang, Shu-kai Liu, Yi-Ping Wang, Yuh-Sheng Wen, Glenn P. A. Yap, Chao-Ping Hsu, Gernot Frenking*, Tiow-Gan Ong* Carbodicarbenes: Unexpected π-Accepting Ability during Reactivity with Small Molecules. Journal of the American Chemical Society 2017-09-13, 139(36), 12830-12836.
40. Ding-Chi Huang, Chi-Hsien Kuo, Man-Tzu Ho, Bo-Chao Lin, Wei-Tao Peng, Ito Chao, Chao-Ping Hsu*, Yu-Tai Tao* Contorted tetrabenzoacenes of varied conjugation: charge transport study with single-crystal field-effect transistors. Journal of Materials Chemistry C 2017-08-21, 5(31), 7935-7943.
41. Shruti Mendiratta, Muhammad Usman, Chun-Chi Chang, Yung-Chi Lee, Jenq-Wei Chen, Maw-Kuen Wu, Ying-Chih Lin*, Chao-Ping Hsu*, Kuang-Lieh Lu* Zn (ii)-based metal–organic framework: an exceptionally thermally stable, guest-free low dielectric material. Journal of Materials Chemistry C 2017-02-14, 5, 1508-1513.
42. Hsien-Hsin Chou, Chou-Hsun Yang, Jiann T'suen Lin*, Chao-Ping Hsu* First-principle Determination of Electronic Coupling and Prediction of Charge Recombination Rates in Dye-sensitized Solar Cells. The Journal of Physical Chemistry C 2017-01-19, 121 (2), 983-992.
43. Wu, J.-F.; Tsai, H.-L.; Joanito, I.; Wu, Y.-C.; Chang, C.-W.; Li, Y.-H.; Wang, Y.; Hong, J. C.; Chu, J.-W.; Hsu, C.-P.; Wu, S.-H.* LWD-TCP complex wakes up the morning gene CCA1 in Arabidopsis. Nature Communications 2016-10, 7, 13181.
44. Pal, B.; Lin, B.-C.; dela Cerna, M. V. C.; Hsu, C.-P.*; Lin, C.-H.* Face-to-Face Packing of 2,3,9,10-Tetrasubstituted Pentacene Derivatives Revealed through a Solid State [4 + 4] Thermal Cycloaddition and Molecular Dynamic Simulation. JOURNAL OF ORGANIC CHEMISTRY 2016-08, 81(15), 6223–6234.
45. Surendhar Reddy Chepyala, Yi-Chen Chen, Ching-Cher Sanders Yan, Chun-Yi David Lu, Yi-Chun Wu*, Chao-Ping Hsu* Noise propagation with interlinked feed-forward pathways. Scientific Reports 2016-03, 6, 23607.
46. Li, X.; Che X.; Chen, G.-H.; Zhang, J.; Yan, J.-L; Zhang, Y. F.; Zhang, L. S.; Hsu, C.-P.; Gao, Y. Q.*; Shi, J. J.* Direct Oxidation of Aliphatic CH Bonds in Amino-Containing Molecules under Transition- Metal-Free Conditions . ORGANIC LETTERS 2016-03, 18 (6), 1234–1237.
47. Chou, H.-H.; Reddy, K. S. K.; Wu, H.-P.; Guo, B.-C.; Lee, H.-W.; Diau, E. W.-G.*; Hsu, C.-P.*; Yeh, C.-Y.* Influence of Phenylethynylene of Push-Pull Zinc Porphyrins on the Photovoltaic Performance. ACS Applied Materials & Interfaces 2016-02, 8 (5), 3418–3427.
48. Fliegl, H.*; You, Z.-Q.; Hsu, C.-P.*; Sundholm, D.* The Excitation Spectra of Naphthalene Dimers: Frenkel and Charge-transfer Excitons . JOURNAL OF THE CHINESE CHEMICAL SOCIETY 2016-01, 63,20.
49. René M. Williams and, Albert M. Brouwer* Hung-Cheng Chen, Chao-Ping Hsu*, Joost N. H. Reek* Highly Soluble Benzo[ghi]perylenetriimide Derivatives: Stable and Air-Insensitive Electron Acceptors for Artificial Photosynthesis. ChemSusChem 2015-11, 8(21),3639-3650.
50. Tien-Lin Wu, Chi-Hsien Kuo, Bo-Chao Lin, Yu-Tai Tao, Chao-Ping Hsu*, Rai-Shung Liu Synthesis of Planar Dibenzo[de, op]bistetracene Derivatives for Organic Field-effect Transistors Applications: Substituent Effect on Crystal Packing and Charge Transport Property. JOURNAL OF MATERIALS CHEMISTRY C 2015-06, 3(29),7583-7588.
51. Chou-Hsun Yang, Chao-Ping Hsu* First-Principle Characterization for Singlet Fission Couplings. The Journal of Physical Chemistry Letters 2015-05, 6 (10),1925–1929.
52. Yu‐Chen Hsu, Jiun‐Shian Shen, Bo‐Chao Lin, Wen‐Ching Chen, Yi‐Tsu Chan, Wei‐Min Ching, Glenn Yap, Chao‐Ping Hsu*, Tiow‐Gan Ong* Synthesis and Isolation of an Acyclic Tridentate Bis (pyridine) carbodicarbene and Studies on Its Structural Implications and Reactivities. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 2015-02, 54(8),2420-2424.
53. Yihan Shao, Chao-Ping Hsu, Peter M.W. Gill & Martin Head-Gordon* et al. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package. MOLECULAR PHYSICS 2015-01, 113(2), 184-215.
54. Zhi-Qiang You , Yi-Chen Hung , and Chao-Ping Hsu* Calculating Electron Transfer Coupling with Density Functional Theory: The Long-Range Corrected Density Functionals . JOURNAL OF PHYSICAL CHEMISTRY B 2015-01, 19 (24), 7480–7490.
55. Bo-Chao Lin, Brian T Koo, Paulette Clancy*, Chao-Ping Hsu* Theoretical Investigation of Charge-Transfer Processes at Pentacene–C60 Interface: The Importance of Triplet Charge Separation and Marcus Electron Transfer Theory. The Journal of Physical Chemistry C 2014-10, 118 (41), 23605–23613.
56. Wen-Ching Chen, Ching-Yu Lee, Bo-Chao Lin, Yu-Chen Hsu, Jiun-Shian Shen, Chao-Ping Hsu*, Glenn PA Yap, Tiow-Gan Ong* The Elusive Three-Coordinate Dicationic Hydrido Boron Complex. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 2014-01, 136 (3), 914–917.
57. Zhi-Qiang You, Chao-Ping Hsu* Theory and Calculation for the Electronic Coupling in Excitation Energy Transfer. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 2014-01, 114(2), 102-115.
58. Ching-Cher Sanders Yan, Chao-Ping Hsu* The fluctuation-dissipation theorem for stochastic kinetics implications on genetic regulations. JOURNAL OF CHEMICAL PHYSICS 2013-12, 139, 224109.
59. Chou-Hsun Yang, Chao-Ping Hsu* A multi-state fragment charge difference approach for diabatic states in electron transfer: Extension and automation. JOURNAL OF CHEMICAL PHYSICS 2013-10, 139(15),154104-1~15.
60. Jack C.-C. Hsu, Eric H.-L. Chen, Robert C. Snoeberger III, Frederick Y. Luh, T.-S. Lim, C.-P. Hsu, Rita P.-Y. Chen* Thioflavin T and its photoirradiative derivatives: exploring their spectroscopic properties in the absence and presence of amyloid fibrils. JOURNAL OF PHYSICAL CHEMISTRY B 2013-03, 117(13), 3459–3468.
61. Kuan-Lin Liu, Sheng-Jui Lee, I-Chia Chen*, Chao-Ping Hsu*, Chih-Hsien Chen, Tien-Yau Luh Ultrafast Energy Transfer in Divinylbiphenyl and Divinylstilbene Copolymers Bridged by Silylene. Journal of Physical Chemistry C 2013-01, 117(1), 64–70.
62. Jurate Simokaitiene, Egle Stanislovaityte, Juozas V. Grazulevicius*, Vygintas Jankauskas, Rong Gu, Wim Dehaen, Yi-Chen Hung, Chao-Ping Hsu Synthesis and properties of methoxyphenyl-substituted derivatives of indolo[3,2-b]carbazole. JOURNAL OF ORGANIC CHEMISTRY 2012-06, 77(11), 4924-4931.
63. Bo-Chao Lin, Cheu-Pyeng Cheng*, Zhi-Qiang You, Chao-Ping Hsu*  The role of CH-π interaction in the charge transfer properties in tris(8-hydroxyquinolinato)aluminum(III). Physical Chemistry Chemical Physics 2011-12, 13(46), 20704-13.
64. Zhi-Qiang You,Chao-Ping Hsu* Ab Inito Study on Triplet Excitation Energy Transfer in Photosynthetic Light-Harvesting Com-plexes. Journal Of Physical Chemistry A 2011-04, 115(16):4092-100.
65. Min-Tzu Kao, Jia-Hong Chen, Ying-Ying Chu, Kuo-Pi Tseng, Chia-Huei Hsu, Ken-Tsung Wong*, Che-Wei Chang, Chao-Ping Hsu*, Yi-Hung Liu Facile Synthesis of 5,10,15-Hexaaryl Truxenes: Structure and Properties. Organic letters 2011-04, 13(7),1714-1717.
66. Asta Sakalyte, Jurate Simokaitiene, Ausra Tomkeviciene, Jonas Keruckas, Gintaras Buika, Juozas V. Grazulevicius*, Vygintas Jankauskas, Chao-Ping Hsu, Chou-Hsun Yang Effect of Methoxy Substituents on the Properties of the Derivatives of Carbazole and Diphenylamine. Journal Of Physical Chemistry C 2011-03, 115 (11),4856–4862.
67. Kuan-Fu Chen, Che-Wei Chang, Ju-Ling Lin, Ying-Chan Hsu, Ming-Chang P. Yeh*, Chao-Ping Hsu*, Shih-Sheng Sun* Photophysical Studies of Dipolar Organic Dyes that Feature a 1,3-cyclohexadiene Conjugated Linkage: The Implication of a Twisted Intramolecular Charge-Transfer State on the Efficiency of Dye-Sensitized Solar Cells. Chemistry-A European Journal 2010-11, 16(43), 12873-12882.
68. Dibyendu Bhattacharya, Malaichamy Sathiyendiran, Jing-Yun Wu, Che-Hao Chang, Sung-Chou Huang, Yu-Ling Zeng, Ching-Yao Lin, P. Thanasekaran, Bo-Chao Lin, Chao-Ping Hsu, Gene-Hsiang Lee, Shie-Ming Peng, Kuang-Lieh Lu* Quinonoid-Bridged Chair-Shaped Dirhenium(I) Metallacycles: Synthesis, Characterization, and Spectroelectrochemical Studies. Inorganic Chemistry 2010-10, 49(22), 10264-10272.
69. Fenglai Liu, Zhengting Gan, Yihan Shao*, Chao-Ping Hsu, Andreas Dreuw, Martin Head-Gordon, Benjamin T. Miller, Bernard R. Brooks, Jian-Guo Yu, Thomas R. Furlani, Jing Kong A Parallel Implementation of the Analytic Nuclear Gradient for Time-Dependent Density Functional Theory within the Tamm-Dancoff Approximation. Molecular Physics 2010-10, 108(19-20), 2791-2800.
70. Sheng-Jui Lee, Hung-Cheng Chen, Zhi-Qiang You, Kuan-Lin Liu, Tahsin J. Chow, I-Chia Chen*, Chao-Ping Hsu* Theoretical Characterization of Photoinduced Electron Transfer in Rigidly Linked Donor–Acceptor Molecules: The Fragment Charge Difference and the Generalized Mulliken–Hush Schemes. Molecular Physics 2010-10, 108(19-20), 2775-2789.
71. Kuan-Lin Liu, Sheng-Jui Lee, I-Chia Chen*, Chao-Ping Hsu*, Mei-Yu Yeh, Tien-Yau Luh Ultrafast Energy Transfer in a Regioregular Silylene-Spaced Copolymer. Journal Of Physical Chemistry C 2010-08, 114(32), 13909–13916.
72. Zhi-Qiang You, Chao-Ping Hsu* The Fragment Spin Difference Scheme for Triplet-Triplet Energy Transfer Coupling. Journal Of Chemical Physics 2010-08, 133(7), 074105.
73. Chih-Hsin Chen, Ying-Chan Hsu, Hsien-Hsin Chou, K. R. Justin Thomas, Jiann T. Lin*, Chao-Ping Hsu Dipolar Compounds Containing Fluorene and a Heteroaromatic Ring as the Conjugating Bridge for High-Performance Dye-Sensitized Solar Cells. Chemistry-A European Journal 2010-03, 16(10), 3184–3193.
74. Marappan Velusamy, Ying-Chan Hsu, Jiann T. Lin*, Che-Wei Chang, Chao-Ping Hsu* 1-Alkyl-1H-imidazole-Based Dipolar Organic Compounds for Dye-Sensitized Solar Cells. Chemistry-An Asian Journal 2010-01, 5(1), 87-96.
75. Jen-Fu Yin, Dibyendu Bhattacharya, P. Thanasekaran, Chao-Ping Hsu*, Tien-Wen Tseng*, Kuang-Lieh Lu* Effect of Ancillary Ligands on the Photophysical Properties of Ru(II) Complexes Bearing a Highly Conjugated Diimine Ligand: A Density Functional Theory Study. Inorganica Chimica Acta 2009-08, 362(14), 5064-5072.
76. Chien-Sheng Chen,* Yi-Ping Yu, Bo-Chao Lin, Jacquelyn Gervay-Hague, Jim-Min Fang, Chao-Ping Hsu, Shih-Hsiung Wu* The Observation of the C–H···O sp3 Hydrogen Bond in Trisialic Acid Lactone and Its Implications for Cooperative Lactonization. European Journal Of Organic Chemistry 2009-07, 20, 3351-3356.
77. Hung-Cheng Chen, Chen-Yen Hung, Kuan-Hsiang Wang, Hsin-Liang Chen, W. S. Fann, Fan-Ching Chien, Peilin Chen, Tashin J. Chow*, Chao-Ping Hsu*, Shih-Sheng Sun* White-Light Emission from an Upconverted Emission with an Organic Triplet Sensitizer. Chemical Communications 2009-06, 27, 4064-4066.
78. Zhenghuan Lin, Hung Cheng Chen, Shih-Sheng Sun*, Chao-Ping Hsu*, Tahsin J. Chow* Bifunctional Maleimide Dyes as Selective Anion Sensors. Tetrahedron 2009-05, 65, 5216–5221.
79. Chao-Ping Hsu* The Electronic Couplings in Electron Transfer and Excitation Energy Transfer. Accounts Of Chemical Research 2009-04, 42(4), 509-518.
80. Kuan-Lin Liu, Sheng-Jui Lee, I-Chia Chen*, Chao-Ping Hsu, Mei-Yu Yeh, Tien-Yau Luh Excited-state dynamics of [(1,1'-biphenyl)-4,4-diyldi-2,1-ethenediyl]bis(dimethylsilane). Journal Of Physical Chemistry A 2009-01, 113(7), 1218-1224.
81. Shih-Tang Huang, Ying-Chan Hsu, Yung-Sheng Yen, Hsien Hsin Chou, Jiann T. Lin*, Che-Wei Chang, Chao-Ping Hsu*, Chiitang Tsai*, Da-Jong Yin  Organic Dyes Containing a Cyanovinyl Entity in the Spacer for Solar Cells Applications. Journal Of Physical Chemistry C 2008-11, 112(49), 19739-19747.
82. Hung-Cheng Chen, Zhi-Qiang You, Chao-Ping Hsu* The Mediated Excitation Energy Transfer: Effects of Bridge Polarizability. Journal Of Chemical Physics 2008-08, 129, 084708.
83. Yung-Sheng Yen, Ying-Chan Hsu, Jiann T. Lin*, Che-Wei Chang, Chao-Ping Hsu*, Da-Jong Yin Pyrrole-Based Organic Dyes for Dye-Sensitized Solar Cells. Journal Of Physical Chemistry C 2008-07, 112(32), 12557-12567.
84. Chih-Long Chiang, Shih-Min Tseng, Chin-Ti Chen,* Chao-Ping Hsu*, Ching-Fong Shu* Influence of Molecular Dipoles on the Photoluminescence and Electroluminescence of Dipolar Spirobifluorenes. Advanced Functional Materials 2008-01, 18(2), 248-257.
85. Chao-Ping Hsu*, Zhi-Qiang You, Hung-Cheng Chen Characterization of the Short-Range Couplings in Excitation Energy Transfer. Journal Of Physical Chemistry C 2008-01, 112(4), 1204-1212.
86. Ming-Shan Tsai, Ying-Chan Hsu, Jiann T. Lin,* Hung-Cheng Chen, Chao-Ping Hsu* Organic Dyes Containing 1H-Phenanthro[9,10-d]imidazole Conjugation for Solar Cells. Journal Of Physical Chemistry C 2007-11, 111(50), 18785-18793.
87. Hsin-Liang Chen, Yi-Fang Huang, Chao-Ping Hsu, Tsong-Shin Lim, Li-Chung Kuo, Man-kit. Leung, Teng-Chih Chao, Ken-Tsung Wong, Show-An Chen, Wunshain Fann* Direct Measurements of Intersystem Crossing Rates and Triplet Decays of Luminescent Conjugated Oligomers in Solutions. Journal Of Physical Chemistry A 2007-08, 111(38), 9424-9430.
88. Hsih-Te Yang, Chao-Ping Hsu, Ming-Jing Hwang* An Analytical Rate Expression for the Kinetics of Gene Transcription Mediated by Dimeric Transcription Factors. Journal of Biochemistry 2007-07, 142(2), 135-144.
89. Ming-Han Tsai, Yun-Hua Hong, Chih-Hao Chang, Hai-Ching Su, Chung-Chih Wu*,Ausra Matoliukstyte, Jurate Simokaitiene, Saulius Grigalevicius, Juozas V. Grazulevicius*, Chao-Ping Hsu* 3-(9-Carbazolyl)carbazoles and 3,6-Di(9-carbazolyl)carbazoles as Effective Host Materials for Efficient Blue Organic Electrophosphorescence. Advanced Materials 2007-05, 19(6), 862-866.
90. Jun-Jih Liang*, J. D. White, Y. C. Chen, C. F. Wang, J. C. Hsiang, T. S. Lim, W. Y. Sun, J. H. Hsu, C. P. Hsu, M. Hayashi, W. S. Fann, K. Y. Peng, S. A. Chen Heterogeneous energy landscapes of individual luminescent conjugated polymers. Physical Review B 2006-08, 74(8).
91. Chou-Hsun Yang*, Chao-Ping Hsu The dynamical correlation in spacer-mediated electron transfer couplings. Journal Of Chemical Physics 2006-06, 124(24),244507-244517.
92. Chao-Ping Hsu*, Pei-Hsuan Lee, Ching-Wei Chang, Cheng-Tsung Lee Constructing quantitative models from qualitative mutant phenotypes: preferences in selecting sensory organ precursors. Bioinformatics 2006-06, 22(11), 1375-1382.
93. Zhi-Qiang You*, Chao-Ping Hsu, Graham R. Fleming Triplet-triplet energy-transfer coupling: Theory and calculation. Journal Of Chemical Physics 2006-01, 124(4), 044506-044516.
94. Yihan Shao, Laszlo Fusti Molnar, Yousung Jung, Jorg Kussmann, Christian Ochsenfeld, Shawn T. Brown, Andrew T.B. Gilbert, Lyudmila V. Slipchenko, Sergey V. Levchenko, Darragh P. O’Neill, Robert A. DiStasio Jr, Rohini C.Lochan, Tao Wang, Gregory J.O. Beran, Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics 2006, 8(27), 3172-3191.
95. H.-C. Chen and C.-P. Hsu* Ab initio characterization of electron transfer coupling in photoinduced systems: generalized Mulliken-Hush with configuration-interaction singles.. J. Phys. Chem. A. 2005, 109, 11989-0.
96. C.-H. Chen, K.-Y. Liu, S. Sudhakar, T.-S. Lim, W. Fann, C.-P. Hsu* and T.-Y. Luh Efficient light harvesting and energy transfer in organic-inorganic hybrid multichromophoric materials.. J. Phys. Chem. B. 2005, 109(17887).
97. B.C. Lin, C.P Cheng*, Z.-Q. You and C.-P. Hsu* Charge transport properties of tris(8-hydroxyquinolinato)aluminum(III): Why it is an electron transporter. J. Am. Chem. Soc. 2005, 127, 66-67.
98. Z.-Q. You, Y. Shao and C.-P. Hsu* Calculating electron transfer couplings by the spin-flip approach: energy splitting and dynamical correlation effects.. Chem. Phys. Lett. 2004, 390(116).
99. C.-W. Chang, H. Pi, C.-T. Chien and C.-P. Hsu* Network modeling of Drosophila external sensory organ precursor formation: The role of recently studied genes.. J. Genet. Mol. Biol. 2003, 14(243).
100. H.M. Vaswani, C.-P. Hsu, M. Head-Gordon and G..R. Fleming Quantum chemical evidence for an intramolecular charge transfer state in the carotenoid peridinin of peridinin-chlorophyll-protein.. J. Phys. Chem. B. 2003, 107(7940).
101. C.-P. Hsu Theoretical study of photosynthetic light-harvesting processes: Application of time-dependent density functional theory.. J. Chin. Chem. Soc. 2003, 50(745).

1. Robert C Snoeberger III, Bo-Chao Lin, Chao-Ping Hsu*, 2014, “Theoretical Modeling for Electron Transfer in Organic Materials”, editor(s): Tahsin J. Chow, Organic Structures Design: Applications in Optical and Electronic Devices, pp. 1-32, U.S.A.: Pan Stanford.

1. Aaditya Manjanath, Chao-Ping Hsu, Yoshiyuki Kawazoe, 2019, “C1 vacancy in pentagraphene”, paper presented at APS Meeting 2019, 美國,波士頓: American Physical Society, 2019-03-04 ~ 2019-03-08.
2. Shu-Hao Yeh, Aaditya Manjanath, Jeng-Da Chai, Chao-Ping Hsu*, 2019, “Single-electron excitations from thermally-assisted-occupation reference”, paper presented at APS Meeting 2019, 美國,波士頓: American Physical Society, 2019-03-04 ~ 2019-03-08.
3. Chao-Ping Hsu*, 2018, “Charge-transfer excitons and Frenkel excitons in linked pantacene dimers: Influences for singlet fission and triplet-triplet annihilations”, paper presented at ACS Fall National Meeting 2018, Boston USA: American Chemical Society, 2018-08-19 ~ 2018-08-23.
4. Chao-Ping Hsu*, 2016, “Ab initio characterization for singlet fission coupling”, paper presented at 2016 Singlet Fission Workshop, Colorado,USA: University of Colorado Boulder, 2016-06-18 ~ 2016-06-21.
5. Chao-Ping Hsu*, 2016, “First Principle Characterization of Singlet Fission Coupling”, paper presented at The Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC7), Kaohsiung, Taiwan: APCTCC7, 2016-01-25 ~ 2016-01-28.
6. Hsu, C.-P.*, 2015, “Noises and dynamics in cells: The fluctuation-dissipation theorem and the burst gene production model”, paper presented at The International Chemical Congress of Pacific Basin Societies (Pacifichem) 2015, Honolulu, USA.: Pacifichem, 2015-12-15 ~ 2015-12-20.
7. Hsu, C.-P.*, 2015, “Singlet Fission and Interfacial Charge Transfer”, paper presented at The 20th International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCPXX), Varna, Bulgaria: 波動力學應用研發中心（CMOA）, 2015-09-14 ~ 2005-09-20.
8. Chao-Ping Hsu*, 2015, “Singlet Fission and Interfacial Charge Transfer”, paper presented at Next Generation Organic Photovoltaics II conference, Groningen,the Netherlands: University of Groningen, 2015-06-28 ~ 2015-07-01.
9. Chao-Ping Hsu*, 2014, “Electronic Coupling for Singlet Fission and Triplet-Triplet Annihilation”, paper presented at Promoting Female Excellence in Theoretical and Computational Chemistry II (FemEx-Oslo), Oslo, Norway: The Centre for Theoretical and Computational Chemistry (CTCC), 2014-06-13 ~ 2014-06-16.
10. Chao-Ping Hsu*, 2014, “Modeling Charge-Recombination Process in Dye-Sensitize Solar Cells”, paper presented at The 4th Korea-Taiwan Symposium on chemistry for Sustainable Developments, Pyeongchang,South Korea: South Korea, 2014-01-13.
11. Chao-Ping Hsu*, 2013, “How to Correctly Calculate Electron Transfer Coupling with Density Functional Theory: Using Long-Range Corrected Density Functionals”, paper presented at The 18th International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCP18), Paraty (Rio de Janeiro), Brazil: Universidade Federal do Rio de Janeiro, 2013-12-01 ~ 2013-12-07.
12. Chao-Ping Hsu*, 2013, “The fluctuation-dissipation theorem for stochastic kinetics - implications on genetic regulations”, paper presented at The 14th International Conference on Systems Biology, 丹麥(Denmark)哥本哈根(Copenhagen): International Society of Systems Biology (ISSB), 2013-08-30 ~ 2013-09-03.
13. Chao-Ping Hsu*, 2013, “The Multi-State Approach for Electron Transfer Coupling”, paper presented at the Sixth Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC 6), 南韓,慶州: APCTCC, 2013-07-10 ~ 2013-07-13.
14. Chao-Ping Hsu*, 2013, “Computational Methods for Electronic Couplings”, paper presented at Q-Chem, Inc. Webinar (An Online Seminar over The Internet), http://www.youtube.com/watch?v=ndc1Rn_r6C0: Q-Chem, Inc, 2013-03-07.
15. Chao-Ping Hsu*, 2012, “The fluctuation-dissipation theorem for stdchastic kinetics and the corresponding linear response theory--implications on genetic regulations”, paper presented at Paradigm innovation in biology:Novel Strategy and Thinking, Taipei, Taiwan: Academia Sinica, 2012-10-16 ~ 2012-10-19.
16. Chao-Ping Hsu*, 2012, “Theories and applications for electronic coupling in electron transfer and excitation energy transfer ”, paper presented at 2012 1st International Conference on Theoretical, Applied, Computational and Experimental Perspectives, Taipei, Taiwan: The Chinese Culture University, 2012-09-19 ~ 2012-09-21.
17. Chao-Ping Hsu*, 2012, “Triplet Energy Transfer in Photosynthetic Light-Harvesting Complexes”, paper presented at The Fifth Cross-Strait Conference on Theoretical and Computational Chemistry, Xian, China: Shaanxi Normal University (SNNU), 2012-08-07 ~ 2012-08-10.
18. Chao-Ping Hsu*, 2012, “Theories and Applications for Electronic Coupling in Electronic Transfer ”, paper presented at Department of Chemistry, Xiamen University Symposium, Xiamen University: Xiamen University, 2012-08-06.
19. Chao-Ping Hsu*, 2012, “Theories and Applications for Electronic Coupling in Electron Transfer and Excitation Energy Transfer ”, paper presented at The Seventeenth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVII), Turku, Finland: QSCP, 2012-08-19 ~ 2012-08-25.
20. Chao-Ping Hsu*, 2011, “The electronic coupling for electron transfer and excitation energy transfer”, paper presented at The 5th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC), Rotorua, New Zealand: APCTCC, 2011-12-09 ~ 2011-12-13.
21. Chao-Ping Hsu*, 2011, “The movement of charges in organic solids”, paper presented at The 7th Congress of the International Society for Theoretical Chemical Physics, Waseda university ,Tokyo, Japan: ISTCP, 2011-09-02 ~ 2011-09-08.
22. Chao-Ping Hsu*, 2011, “Theory and application for electronic coupling in triplet excitation energy transfer”, paper presented at The Sixteenth International Workshop on Quantum Systems in Chemistry and Physics, Kanazawa, Japan: QSCP, 2011-09-11 ~ 2011-09-17.
23. Chao-Ping Hsu*, 2011, “Theories and applications for characterizing electronic coupling factors in electron transfer and excitation energy transfer”, paper presented at The 47th Symposium for Theoretical Chemistry STC 2011, Sursee, Switzerland: ETH Zürich Laboratory for Physical Chemistry, 2011-08-21 ~ 2011-08-25.
24. Chao-Ping Hsu*, 2011, “Theories and applications for characterizing electronic coupling factors in triplet excitation energy transfer”, paper presented at American Physical Society March meeting, Dallas, Texas, U.S.A.: APS, 2011-03-21 ~ 2011-03-25.
25. Chao-Ping Hsu*, 2010, “Theories and applications for characterizing electronic coupling factors in excitation energy transfer”, paper presented at Pacifichem 2010, Honolulu, U. S. A.: ACS CSJ CSC CCS KCS NZIC RACI, 2010-12-15 ~ 2010-12-20.
26. Chao-Ping Hsu*, 2010, “Theories and applications for characterizing electronic coupling factors in electron transfer and excitation energy transfer”, paper presented at the Molecular Quantum Mechanics 2010, University of California, Berkeley, U. S. A.: Molecular Quantum Mechanics 2010, 2010-05-24 ~ 2010-05-29.
27. Chao-Ping Hsu*, Ching-Cher Yan, 2010, “Linear Response in Stochastic Biochemical Kinetics”, paper presented at the Biophysical meeting, San Francisco, U.S.A.: Biophysical Society, 2010-02-20 ~ 2010-02-24.
28. Chao-Ping Hsu*, 2009, “Electronic couplings for excitation energy transfer”, paper presented at The 5th Worldwide Chinese Theoretical and Computational Chemistry Conference, Xiamen, China: State Key Laboratory of Physical Chemistry of Solid Surfaces and College of Chemistry and Chemical Engineering, 2009-12-14 ~ 2009-12-17.
29. Chao-Ping Hsu*, 2009, “Electronic couplings for electron transfer”, paper presented at The 2nd bilateral symposium on materials chemistry and solar energy utilization, Yangpyeong, Korea: Sogang University, 2009-10-24 ~ 2009-10-26.
30. Chao-Ping Hsu*, Ching-Cher Yan, 2009, “On the equivalence of the equilibrium correlation and non-equilibrium response in stochastic biochemical kinetics”, paper presented at The 10th International Conference on Systems Biology (ICSB2009), Stanford, U. S. A.: Stanford University, 2009-08-30 ~ 2009-09-04.
31. Chao-Ping Hsu*, 2009, “Electronic couplings in electron transfer and energy transfer”, paper presented at The 3rd cross-strait theoretical and computational chemistry conference, Cheng-Du, China: Sichuan University, 2009-04-23 ~ 2009-04-26.