中央化學

 

研究興趣: 物理化學、計算化學、生物資訊學

歡迎參觀計算化學暨生物資訊實驗室網頁 本實驗室應用並發展電腦模擬、生物資訊演算法及理論計算配合快速大型電腦叢集來研究生 物大分子的生物物理機制及材料的物理化學性質。 我們也和材料、生物工程及有機合成實驗室積極合作，理論和實驗互相搭配，以解決有趣的 研究課題。   我們深感興趣的研究課題主要有以下幾類: 分子模擬 (Molecular Simulation) 結構生物資訊 (Structural Bioinformatics) 量子化學計算 (Quantum Chemistry Calculation) 類澱粉蛋白自組裝、摺疊及穿膜機制 研究類澱粉蛋白的重要性主要是由於它和大約二十種人類神經退化性疾病有相關性，例如老年癡呆症、 帕金森氏症及狂牛症。類澱粉蛋白纖維擁有半規律性的奈米結構，由錯誤折疊的蛋白質自組裝而形成。 互異的氨基酸序列均可形成類澱粉蛋白纖維，但卻都共同擁有“cross-beta”的結構特徵。 最近研究顯示早期蛋白質聚集生成的寡聚物可能才是真正的細胞毒性物質。由於類澱粉蛋白纖維的複雜 性，其生成及毒性的生物物理機制尚未清楚瞭解(蔡惠旭，化學，2005)。 我們利用平行淬煉分子動態法 (replica-exchange molecular dynamics, REMD)模擬Abeta(25-35)的摺 疊及穿膜的過程，以瞭解細胞膜在類澱粉蛋白聚集及其細胞毒性所扮演的角色，成功關連 Abeta(25-35) 氨基酸序列、結構、細胞膜、聚集及細胞毒性的關係 (Tsai et al. Proteins, 2010)。這些發現將對設計藥 物來阻止澱粉蛋白聚集提供理論基礎。 抗菌蛋白抗菌及溶血機制的計算研究 研究抗菌蛋白的重要性主要是由於它的快速作用、廣泛抗菌性 及低抗藥性。然而，它對紅血球的溶血性(副作用)則限制它的療效。Indolicidin 是由13個氨基酸所組成的 鹼性抗生素，由牛的嗜中性白血球所分離出來，它具有廣泛抗菌性，可以有效對抗革蘭氏陽性及陰性菌、 霉菌及病毒。目前的研究是系統性地改變 Indolicidin 組成以期改善其療效，但此一方法太廢時且昂貴。一 些研究利用不同的實驗方法以瞭解其作用機制，然而，其真實的作用機制仍尚未完全明瞭。我們利用全原 子分子動態法模擬 Indolicidin和細菌及紅血球細胞膜的交互作用，成功區分其抗菌和溶血的微觀機制，利 用模擬結果，我們(和化材系生物工程實驗室合作)成功研究出高抗菌性、低溶血的抗生蛋白 (Tsai et al., J. Mol. Biol. 2009)。 紅血球、細菌細胞膜的計算研究: 我們利用全原子分子動態模擬不同的生理物化條件對紅血球、細菌細 胞膜物理性質的影響。 激發態分子物化性質的理論研究:應用於染料敏化太陽能電池 我們利用高精度的時間相關汎函密度理 論 (Time-Dependent Density Functional Theory) 研究 2-(2'Hydroxyphenyl)benzimidazole 及其氨基衍生 物激發態質子及電荷轉移的反應機制，分析其質子及電荷轉移的位能曲面，我們成功瞭解其激發態結構、 放光行為及其相對穩定度(Tsai et al. J. Phys. Chem. A 2010)。最近我們利用在分子激發態的經驗於染料 敏化太陽能電池的研究。   實驗室研究環境好、氣氛佳，歡迎有興趣的專題生、研究生、博士生加入我們的研究行列。 由於實驗室的研究工作是透過電腦來進行，研究時間較靈活，較不受時空環境限制，適合在職攻讀博士學位。 實驗室誠徵研究助理，有興趣者請洽蔡老師!

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.

2. 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.

3. 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.

4. 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.

5. 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.

6. 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.

7. 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.

8. 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.

9. 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

10. 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.

11. 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.

12. 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.

13. 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.

14. 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.

15. 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.

16. 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.

17. 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.

18. 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.

19. 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.

20. 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.

21. 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. 

22. 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.

23. 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.

24. 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.

25. 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.

26. 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.

27. 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.

28. 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.

29. 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. 
     

30. 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.

31. 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.

32. 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.

33. 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.

34. 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.

35. 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.

36. 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.

37. 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.

38. 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.

39. 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.

40. 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.

41. 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.

42. 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.

43. 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. 

44. 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.

45. 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.

46. 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.

47. 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-+.

48. 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.

49. 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.

50. 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.

51. 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.

52. 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.

53. 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.

54. 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.

55. 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. 

56. 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. 

57. 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. 

58. 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. 

59. 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.