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
Diploma
Country School Name Department Degree
Experience
Duration
2024.08 ~ Up to today
2015.08 ~ Up to today
2010.08 ~ 2015.07
2005.01 ~ 2010.01
2002.01 ~ 2005.01
Personal Honor
Honor Category Year Award Name Awarding Unit
Inside School Honor 2015
Inside School Honor 2011
Inside School Honor 2011
Personal Research
Personal Journal
  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.