Tsai, Hui-Hsu Gavin
Department Chair／Professor
Name Tsai, Hui-Hsu Gavin
Email
Phone： (03) 4227151 ext. 65909
Website http://pauling.chem.ncu.edu.tw/xoops/es_guestbook.php?urlname=Lab_Intro/introduction.html
Professional field：
Physical Chemistry,
Computational Chemistry
Country School Name Department Degree
Taiwan National Cheng Kung University Department of Chemistry B.S.
U.S.A Univ. of Alabama at Birmingham Department of Chemistry M.S.
U.S.A. Case Western Reserve University Department of Chemistry Ph.D.
Organization Title Department Job Title Duration
National Central University Department of Chemistry Department Chair 2024.08 ~ Up to today
National Central University Department of Chemistry Professor 2015.08 ~ Up to today
National Central University Department of Chemistry Assistant Professor 2010.08 ~ 2015.07
National Central University Department of Chemistry Assistant Professor 2005.01 ~ 2010.01
SAIC/NCI-Frederick, NIH Research Scimistry 2002.01 ~ 2005.01
Honor Category Year Award Name Awarding Unit
Inside School Honor 2023 Research Award for Paper Contribution National Central University
Inside School Honor 2015 Outstanding Research Award National Central University
Inside School Honor 2011 College Teaching Excellence Award National Central University
Inside School Honor 2011 Outstanding Research Award National Central University
  1. Jian-Ming Liao, Yu-Hsuan Chen, Hsuan-Wei Lee, Bo-Cheng Guo, Po-Cheng Su, Lun-Hong Wang, Nagannagari Masi Reddy, Aswani Yella, Zhao-Jie Zhang, Chuan-Yung Chang, Chia-Yuan Chen, Shaik M Zakeeruddin*, Hui-Hsu Gavin Tsai*, Chen-Yu Yeh*, and Michael Grätzel* (2024, Sep). Advanced High-Throughput Rational Design of Porphyrin-Sensitized Solar Cells Using Interpretable Machine Learning. Advanced Science, e2407235.
  1. Jian‐Ming Liao; Hui‐Hsu Gavin Tsai* (2024, Jul). Extrapolative Machine Learning for Accurate Efficiency Prediction in Non‐Fullerene Ternary Organic Solar Cells: Leveraging Computable Molecular Descriptors in High‐Throughput Virtual Screening. Solar RRL, 2400287.
  1. Chen*, C.-Y.; Lin, T.-Y.; Chiu, C.-F.; Lee, M. M.; Li, W.-L.; Chen, M.-Y.; Hung, T.-H.; Zhang, Z.-J.; Tsai*, H.-H. G.; Sun*, S.-S.; Wu*, C.-G. (2024, Mar). Steric Effects on the Photovoltaic Performance of Panchromatic Ruthenium Sensitizers for Dye-Sensitized Solar Cells. ACS Applied Materials & Interfaces, 16, 12647-12660.
  1. Juwita, R.; Liao, J. M.; Chen*, C. Y.; Tsai*, H.-H. G. (2024, Feb). Enhancing Near-Infrared Absorption in Terpyridyl Ru/Os Complexes with Ancillary Ligands to Activate Spin-Forbidden Transitions in Dye-Sensitized Solar Cells: A TDDFT Investigation. J Phys Chem A, 28, 880-894.
  1. Tsai, C.-T.; Lin, C.-W.; Ye, G.-L.; Wu, S.-C.; Yao, P.; Lin*, C.-T.; Wan*, L.;Tsai*, H.-H. G., (2024, Feb). Accelerating Antimicrobial Peptide Discovery for WHO Priority Pathogens through Predictive and Interpretable Machine Learning Models. ACS Omega, 9 (8), 9357-9374.
  1. Chen, C. C.; Kuan, T. H.; Yuan, W. W.; Chen, S. E.; Fu, J. C.; Chen, Y. X.; Tsai*,H. H. G.; Hou*, D. R (2022, Nov). Brønsted Acid-Promoted Benzannulation of o-Alkynylbenzaldehyde and Alkyne, and the Positive Effect of Propargyl Alcohol. Advanced Synthesis & Catalysis , 364, 4122-4134.
  1. Chen*, C.-Y.; Feng, Y.-M.; Wu, T.-Y.; Liu, Y.-C.; Chen, S.-Y.; Lin, T.-Y.; Tsai*, H.-H. G.; Wu*, C.-G. (2021, Dec). Terpyridyl Ruthenium Complexes Functionalized with Conjugated Heterocycles for Panchromatic Dye-Sensitized Solar Cells. ACS Applied Energy Materials, 4 (12), 13461-13470.
  1. Zhuang, Y.-C.; Ye, D.-S.; Weng, S.-U.; Tsai*, H.-H. G. (2021, Oct). Double Proton Transfer during a Novel Tertiary α-Ketol Rearrangement in Ketol-Acid Reductoisomerase: A Water-Mediated, Metal-Catalyzed, Base-Induced Mechanism. Journal of Physical Chemistry B, 125 (43), 11893-11906.
  1. Yi-Ching Chen, Wei-Jen Lin, Chih-Chiang Chiu, Ratna Juwita, Hui-Hsu Gavin Tsai. "First-Principles Investigation of the Thermal Degradation Mechanisms of Methylammonium Lead Triiodide Perovskite." J. Phys. Chem. C, 2020, 124(27), 14521–14530
  1. Ratna Juwita, Jian-You Lin, Shi-Jie Lin, Yu-Chi Liu, Tsung-Yu Wu, Yu-Ming Feng , Chia-Yuan Chen, Hui-Hsu Gavin Tsai, Chun-Geuy Wu. "Osmium sensitizer with enhanced spin–orbit coupling for panchromatic dye-sensitized solar cells." Journal of Materials Chemistry A, 2020, 8, 12361-12369.
  1. Chiu, Chih-Chiang, Fa-Kuen Shieh, and Hui-Hsu Gavin Tsai. "Ligand Exchange in the Synthesis of Metal–Organic Frameworks Occurs Through Acid-Catalyzed Associative Substitution." Inorganic chemistry, 2019, 58(21), 14457-14466.
  1. Yu‐Chun Wu, Yi Jhong, Hui‐Jie Lin, Sharada Prasanna Swain, Hui‐Hsu Gavin Tsai, Duen‐Ren Hou. "Organocatalyzed Enantioselective Michael Addition of 2‐Hydroxypyridines and α, β‐Unsaturated 1, 4‐Dicarbonyl Compounds." Advanced Synthesis & Catalysis, 2019, 361(21), 4966-4982.
  1. Manabu Abe, Kousei Kanahara, Norito Kadowaki, Chun‐Jui Tan, Hui‐Hsu Gavin Tsai. "Unusually Long‐Wavelength Emissions of Cyclopropanes: New Insight into C− C Bond Homolysis." Chemistry–A European Journal, 2018, 24(30), 7595-7600.
  1. Chih-Chiang Chiu, Yung-Ching Sheng, Wei-Jen Lin, Ratna Juwita, Chun-Jui Tan, Hui-Hsu Gavin Tsai. "Effects of Internal Electron-Withdrawing Moieties in D–A− π–A Organic Sensitizers on Photophysical Properties for DSSCs: A Computational Study." ACS Omega, 2018, 3(1), 433-445.
  1. Le Thi Ngoc Chuc, Cheng-Sheng Chen, Wei-Shang Lo, Po-Chuan Shen, Yi-Chen Hsuan, Hui-Hsu Gavin Tsai, Fa-Kuen Shieh, Duen-Ren Hou."Long-Range Olefin Isomerization Catalyzed by Palladium (0) Nanoparticles." ACS Omega, 2017, 2(2), 698-711.
  1. Bo-Lin Lin, Chin-Yu Chen, Chun-Hsiang Huang, Tzu-Ping Ko, Cheng-Hung Chiang, Kuan-Fu Lin, Yuan-Chih Chang, Po-Yen Lin, Hui-Hsu Gavin Tsai, Andrew H.-J. Wang. "The Arginine Pairs and C-Termini of the Sso7c4 from Sulfolobus solfataricus Participate in Binding and Bending DNA." PloS one, 2017, 12(1), e0169627.
  1. Hui-Hsu Gavin Tsai, Jia-Cheng Hu, Chun-Jui Tan, Yung-Ching Sheng, Chih-Chiang Chiu. "First-Principle Characterization of the Adsorption Configurations of Cyanoacrylic Dyes on TiO2 Film for Dye-Sensitized Solar Cells." The Journal of Physical Chemistry A, 2016, 120(44), 8813-8822.
  1. Chun-Jui Tan, Chin-Sheng Yang, Yung-Ching Sheng, Helda Wika Amini, Hui-Hsu Gavin Tsai. "Spacer effects of donor-π spacer-acceptor sensitizers on photophysical properties in dye-sensitized solar cells." The Journal of Physical Chemistry C, 2016, 120(38), 21272-21284.
  1. Kuo Yuan Chiu, Venkatesan Govindan, Ling-Chuan Lin, Shin-Han Huang, Jia-Cheng Hu, Kun-Mu Lee, Hui-Hsu Gavin Tsai, Sheng-Hsiung Chang, Chun-Guey Wu. "DPP containing D–π–A organic dyes toward highly efficient dye-sensitized solar cells." Dyes and Pigments, 2016, 125, 27-35.
  1. Tsai, H. H.; Lee, J. B.; Li, H. S.; Hou, T. Y.; Chu, W. Y.; Shen, P. C.; Chen, Y. Y.; Tan, C. J.; Hu, J. C.; Chiu, C. C., Geometrical Effects of Phospholipid Olefinic Bonds on the Structure and Dynamics of Membranes: A Molecular Dynamics Study. Biochim. Biophys. Acta 2015, 1848, 1234-1247.
  1. Tsai, H.-H. G.; Tan, C.-J.; Tseng, W.-H., Electron Transfer of Squaraine-Derived Dyes Adsorbed on Tio2clusters in Dye-Sensitized Solar Cells: A Density Functional Theory Investigation. J. Phys. Chem. C 2015, 119, 4431-4443. 
  1. Tsai, H. H.; Chang, C. M.; Lee, J. B., Multi-Step Formation of a Hemifusion Diaphragm for Vesicle Fusion Revealed by All-Atom Molecular Dynamics Simulations. Biochim. Biophys. Acta 2014, 1838, 1529-35.
  1. Tsai, H. H.; Lee, J. B.; Shih, Y. C.; Wan, L.; Shieh, F. K.; Chen, C. Y., Location and Conformation of Amyloid Beta(25-35) Peptide and Its Sequence-Shuffled Peptides within Membranes: Implications for Aggregation and Toxicity in Pc12 Cells. ChemMedChem 2014, 9, 1002-11.
  1. Ramanathan, M.; Tan, C. J.; Chang, W. J.; Tsai, H. H.; Hou, D. R., Synthesis of the Decalin Core of Codinaeopsin Via an Intramolecular Diels-Alder Reaction. Org Biomol Chem 2013, 11, 3846-54.
  1. Tsai, H. H.; Juang, W. F.; Chang, C. M.; Hou, T. Y.; Lee, J. B., Molecular Mechanism of Ca(2+)-Catalyzed Fusion of Phospholipid Micelles. Biochim. Biophys. Acta 2013, 1828, 2729-38.
  1. Tsai, H.-H.; Lee, J.-B.; Huang, J.-M.; Juwita, R., A Molecular Dynamics Study of the Structural and Dynamical Properties of Putative Arsenic Substituted Lipid Bilayers. International Journal of Molecular Sciences 2013, 14, 7702-7715.
  1. Wu, C.-G.; Shieh, W.-T.; Yang, C.-S.; Tan, C.-J.; Chang, C.-H.; Chen, S.-C.; Wu, C.-Y.; Gavin Tsai, H.-H., Molecular Engineering of Cyclopentadithiophene-Containing Organic Dyes for Dye-Sensitized Solar Cell: Experimental Results Vs Theoretical Calculation. Dyes and Pigments 2013, 99, 1091-1100.
  1. Chen, C. Y.; Pootrakulchote, N.; Chen, M. Y.; Moehl, T.; Tsai, H. H.; Zakeeruddin, S. M.; Wu, C. G.; Gratzel, M., A New Heteroleptic Ruthenium Sensitizer for Transparent Dye-Sensitized Solar Cells. Adv Energy Mater 2012, 2, 1503-1509.
  1. Cheng, H.-Y.; Lin, Y.-S.; Sun, C.-S.; Shih, T.-W.; Tsai, H.-H. G.; Hou, D.-R., Ring-Closing Metathesis and Palladium-Catalyzed Formate Reduction to 3-Methyleneoxepanes. Formal Synthesis of (−)-Zoapatanol. Tetrahedron 2012, 68, 747-753. 
     
  1. Pan, Y.-C.; Gavin Tsai, H.-H.; Jiang, J.-C.; Kao, C.-C.; Sung, T.-L.; Chiu, P.-J.; Saikia, D.; Chang, J.-H.; Kao, H.-M., Probing the Nature and Local Structure of Phosphonic Acid Groups Functionalized in Mesoporous Silica Sba-15. J. Phys. Chem. C 2012, 116, 1658-1669.
  1. Tsai, H. H.; Lai, W. X.; Lin, H. D.; Lee, J. B.; Juang, W. F.; Tseng, W. H., Molecular Dynamics Simulation of Cation-Phospholipid Clustering in Phospholipid Bilayers: Possible Role in Stalk Formation During Membrane Fusion. Biochim. Biophys. Acta 2012, 1818, 2742-55.
  1. Wu, C.-G.; Chung, M.-F.; Tsai, H.-H. G.; Tan, C.-J.; Chen, S.-C.; Chang, C.-H.; Shih, T.-W., Fluorene-Containing Organic Photosensitizers for Dye-Sensitized Solar Cells. ChemPlusChem 2012, 77, 832-843.
  1. Chen, C. Y.; Pootrakulchote, N.; Hung, T. H.; Tan, C. J.; Tsai, H. H.; Zakeeruddin, S. M.; Wu, C. G.; Gratzel, M., Ruthenium Sensitizer with Thienothiophene-Linked Carbazole Antennas in Conjunction with Liquid Electrolytes for Dye-Sensitized Solar Cells. J. Phys. Chem. C 2011, 115, 20043-20050.
  1. Tsai, H. H.; Chiu, P. J.; Jheng, G. L.; Ting, C. C.; Pan, Y. C.; Kao, H. M., Synthesis and Solid-State Nmr Characterization of Cubic Mesoporous Silica Sba-1 Functionalized with Sulfonic Acid Groups. J. Colloid Interface Sci. 2011, 359, 86-94.
  1. Li, J.-Y.; Chen, C.-Y.; Chen, J.-G.; Tan, C.-J.; Lee, K.-M.; Wu, S.-J.; Tung, Y.-L.; Tsai, H.-H.; Ho, K.-C.; Wu, C.-G., Heteroleptic Ruthenium Antenna-Dye for High-Voltage Dye-Sensitized Solar Cells. Journal of Materials Chemistry 2010, 20, 7158-7164.
  1. Li, J.-Y.; Chen, C.-Y.; Lee, C.-P.; Chen, S.-C.; Lin, T.-H.; Tsai, H.-H.; Ho, K.-C.; Wu, C.-G., Unsymmetrical Squaraines Incorporating the Thiophene Unit for Panchromatic Dye-Sensitized Solar Cells. Org. Lett. 2010, 12, 5454-5457.
  1. Liu, S. W.; Hsu, H. C.; Chang, C. H.; Tsai, H. H. G.; Hou, D. R., Asymmetric Synthesis of (–)-Lentiginosine by Double Aza-Michael Reaction. Eur. J. Org. Chem. 2010, 2010, 4771-4773.
  1. Tsai, C.-W.; Liu, C.-I.; Chan, Y.-C.; Tsai, H.-H. G.; Ruaan, R.-C., Study of Conformation Effects on the Retention of Small Peptides in Reversed-Phase Chromatography by Thermodynamic Analysis and Molecular Dynamics Simulation. J. Phys. Chem. B 2010, 114, 11620-11627.
  1. Tsai, H. H.; Lee, J. B.; Tseng, S. S.; Pan, X. A.; Shih, Y. C., Folding and Membrane Insertion of Amyloid-Beta (25-35) Peptide and Its Mutants: Implications for Aggregation and Neurotoxicity. Proteins 2010, 78, 1909-25.
  1. Tsai, H.-H. G.; Sun, H.-L. S.; Tan, C.-J., Td-Dft Study of the Excited-State Potential Energy Surfaces of 2-(2'hydroxyphenyl)Benzimidazole and Its Amino Derivatives. J. Phys. Chem. A 2010, 114, 4065-4079.
  1. Pan, Y.-C.; Wu, H.-Y.; Kao, C.-C.; Kao, H.-M.; Shieh, Y.-N.; Fey, G. T. K.; Chang, J.-H.; Tsai, H.-H. G., Model System for Solid-State Nmr Study on Co-Condensation Behavior of Silicon Precursors in Periodic Mesoporous Organosilicas. J. Phys. Chem. C 2009, 113, 18251-18258.
  1. Kao, H.-M.; Chiu, P.-J.; Jheng, G.-L.; Kao, C.-C.; Tsai, C.-T.; Tsai, H.-H. G.; Chou, Y.-K., Oxidative Transformation of Thiol Groups to Disulfide Bonds in Mesoporous Silicas: A Diagnostic Reaction for Probing Distribution of Organic Functional Groups. New J. Chem. DOI: 10.1039/b9nj00389d 2009, 33, 2199-2203.
  1. Yang, J.-S.; Yan, J.-L.; Liau, K.-L.; Tsai, H.-H. G.; Hwang, C.-Y., Substituent Effect on the Ground- and Excited-State Torsional Motions of Pentiptycene-Derived 1,4-Bis(Phenylethynyl)Benzenes. J. Photochem. Photobiol. A: Chem. 2009, 207, 38-46. 
  1. Tsai, H. H. G.; Chou, L. C.; Lin, S. C.; Sheu, H. S.; Lai, C. K., Heterocyclic Columnar Hexacatenar Bisthiazoles. Tetrahedron Lett. 2009, 50, 1906-1910.
  1. Tsai, C.-W.; Hsu, N.-Y.; Wang, C.-H.; Lu, C.-Y.; Chang, Y.; Tsai, H.-H. G.; Ruaan, R.-C., Coupling Molecular Dynamics Simulations with Experiments for the Rational Design of Indolicidin-Analogous Antimicrobial Peptides. J. Mol. Biol. 2009, 392, 837-854.
  1. Pan, Y.-C.; Wu, H.-Y.; Jheng, G.-L.; Tsai, H.-H. G.; Kao, H.-M., Ordered and Hydrothermally Stable Cubic Periodic Mesoporous Organosilicas with Sba-1 Mesostructures: Synthesis, Characterization, Solid-State Nmr Spectroscopy, and Dft Calculations. J. Phys. Chem. C 2009, 113, 2690-2698.
  1. Tsai, H. H. G.; Jheng, G. L.; Kao, H. M., Direct Evidence for Interactions between Acidic Functional Groups and Silanols in Cubic Mesoporous Organosilicas. J. Am. Chem. Soc. 2008, 130, 11566-+.
  1. Tsai, H. H.; Chung, M. W.; Chou, Y. K.; Hou, D. R., Interplay of Hydrogenation and Dehydrogenation in Isoindoline and Indoline Isomers: A Density Functional Theory Study. The journal of physical chemistry. A 2008, 112, 5278-85. 9-14119.
  1. Hou, D. R.; Wang, M. S.; Chung, M. W.; Hsieh, Y. D.; Tsai, H. H. G., Formation of 4,5,6,7-Tetrahydroisoindoles by Palladium-Catalyzed Hydride Reduction. Journal of Organic Chemistry 2007, 72, 9231-9239. le:normal'>128, 14109-14119.
  1. Yang, J. S.; Yan, J. L.; Hwang, C. Y.; Shih, Y.; Chiou; Liau, K. L.; Tsai, H. H. G.; Lee, G. H.; Peng, S. M., Probing the Intrachain and Interchain Effects on the Fluorescence Behavior of Pentiptycene-Derived Oligo(P-Phenyleneethynylene)S. J. Am. Chem. Soc. 2006, 128, 14109-14119.
  1. Tsai, H. H.; Gunasekaran, K.; Nussinov, R., Sequence and Structure Analysis of Parallel Beta Helices: Implication for Constructing Amyloid Structural Models. Structure 2006, 14, 1059-1072.
  1. Haspel, N.; Wainreb, G.; Inbar, G.; Tsai, H.-H.; Tsai, C.-J.; Wolfson, H.; Nussinov, R., A Hierarchical Protein Folding Scheme Based on the Building Block Folding Model. In Protein Folding Protocols. In Methods Mol. Biol., 2006; Vol. 350, p 789.
  1. Tsai, H. H.; Reches, M.; Tsai, C. J.; Gunasekaran, K.; Gazit, E.; Nussinov, R., Energy Landscape of Amyloidogenic Peptide Oligomerization by Parallel-Tempering Molecular Dynamics Simulation: Significant Role of Asn Ladder. Proc. Natl. Acad. Sci. U. S. A. 2005, 102, 8174-8179.
  1. Haspel N.; Zanuy D.; Tsai H.-H.; Ma B.; Wolfson H.; R., N., Computational Approaches and Tools for Establishing Structural Models for Short Amyloid-Forming Peptides. In Amyloid Proteins, J.D., S., Ed. Wiley VCH Lerlag: Weinheim:, 2005; Vol. 1, pp 301-318.
  1. Tsai, H. H.; Zanuy, D.; Haspel, N.; Gunasekaran, K.; Ma, B. Y.; Tsai, C. J.; Nussinov, R., The Stability and Dynamics of the Human Calcitonin Amyloid Peptide Dfnkf. Biophys. J. 2004, 87, 146-158. 
  1. Tsai, H. H.; Tsai, C. J.; Ma, B. Y.; Nussinov, R., In Silico Protein Design by Combinatorial Assembly of Protein Building Blocks. Protein Science 2004, 13, 2753-2765. 
  1. Tsai, H. H.; Simpson, M. C., Isolated Impact of Ruffling on the Vibrational Spectrum of Ni Porphyrins. Diagnosing out-of-Plane Distortions. J. Phys. Chem. A 2004, 108, 1224-1232. 
  1. Tsai, H. H.; Simpson, M. C., Hbff-Svd Force Field Treatment of Ni(Ii) Porphine: Important Long Range Cross Terms. J. Phys. Chem. A 2003, 107, 526-541. 
  1. Tsai, H. H.; Simpson, M. C., The Role of Frontier Molecular Orbital Ordering on Electronic Communication in Porphyrin Arrays. Chem. Phys. Lett. 2002, 353, 111-118.