期刊著作

• Electroactive Carbazole-Based Polycyclic Aromatic Hydrocarbons: Synthesis, Photophysical Properties, and Computational Studies
  ACS Omega, 9, 27, 29379-29390, 2024-07-09

• 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, 8, 13, 2024-07-01
  [ clean energy,computable molecular descriptor,high throughput virtual screening,predictive machine learning model,ternary organic solar cells ]

• Steric Effects on the Photovoltaic Performance of Panchromatic Ruthenium Sensitizers for Dye-Sensitized Solar Cells
  ACS applied materials & interfaces, 16, 10, 12647-12660, 2024-03-13
  [ coadsorbent-free,dye-sensitized solar cells,heteroleptic ruthenium complexes,panchromatic response,stereoisomer,steric effects ]

• Accelerating Antimicrobial Peptide Discovery for WHO Priority Pathogens through Predictive and Interpretable Machine Learning Models
  ACS Omega, 9, 8, 9357-9374, 2024-02-27

• 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
  Journal of Physical Chemistry A, 128, 5, 880-894, 2024-02-08

• Advanced High-Throughput Rational Design of Porphyrin-Sensitized Solar Cells Using Interpretable Machine Learning
  Advanced Science, 2024-01-01
  [ design rules,dye-sensitized solar cells,high-throughput virtual screening,interpretable machine learning model,SHAP ]

• Brønsted Acid-Promoted Benzannulation of o-Alkynylbenzaldehyde and Alkyne, and the Positive Effect of Propargyl Alcohol
  Advanced Synthesis and Catalysis, 364, 23, 4122-4134, 2022-12-08
  [ benzannulation,isochromenylium,naphthalene,propargyl alcohol ]

• One Pot Synthesis of Cubic Mesoporous Silica KIT-6 Functionalized with Sulfonic Acid for Catalytic Dehydration of Fructose to 5-Hydroxymethylfurfural
  ChemistrySelect, 7, 45, 2022-12-06
  [ 5-hydroxymethylfurfural,catalyst,Cubic mesoporous silica,fructose,−SO3H functionalization ]

• Terpyridyl Ruthenium Complexes Functionalized with Conjugated Heterocycles for Panchromatic Dye-Sensitized Solar Cells
  ACS Applied Energy Materials, 4, 12, 13461-13470, 2021-12-27
  [ dihedral angle,dye-sensitized solar cells,pyrrole,ruthenium,thiazole,thieno[3,2- b]pyrrole ]

• 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, 2021-11-04

• First-Principles Investigation of the Thermal Degradation Mechanisms of Methylammonium Lead Triiodide Perovskite
  Journal of Physical Chemistry C, 124, 27, 14521-14530, 2020-07-09

• Osmium sensitizer with enhanced spin-orbit coupling for panchromatic dye-sensitized solar cells
  Journal of Materials Chemistry A, 8, 25, 12361-12369, 2020-07-07

• Organocatalyzed Enantioselective Michael Addition of 2-Hydroxypyridines and α,β-Unsaturated 1,4-Dicarbonyl Compounds
  Advanced Synthesis and Catalysis, 361, 21, 4966-4982, 2019-11-05
  [ 1,4-dicarbonyl,2-pyridone,Cinchona alkaloid,Michael addition,organocatalysis ]

• Ligand Exchange in the Synthesis of Metal-Organic Frameworks Occurs Through Acid-Catalyzed Associative Substitution
  Inorganic Chemistry, 58, 21, 14457-14466, 2019-11-04

• Unusually Long-Wavelength Emissions of Cyclopropanes: New Insight into C−C Bond Homolysis
  Chemistry - A European Journal, 24, 30, 7595-7600, 2018-05-28
  [ bond homolysis , cyclopropane , puckered structures , radicals ]

• Effects of internal electron-withdrawing moieties in d−a−π−a organic sensitizers on photophysical properties for DSSCs: A computational study
  ACS Omega, 3, 1, 433-445, 2018-01-01

• Long-Range Olefin Isomerization Catalyzed by Palladium(0) Nanoparticles
  ACS Omega, 2, 2, 698-711, 2017-02-28

• The arginine pairs and C-termini of the Sso7c4 from Sulfolobus solfataricus participate in binding and bending DNA
  PLoS ONE, 12, 1, 2017-01-01

• First-Principle Characterization of the Adsorption Configurations of Cyanoacrylic Dyes on TiO2 Film for Dye-Sensitized Solar Cells
  Journal of Physical Chemistry A, 120, 44, 8813-8822, 2016-11-10

• Spacer effects of donor-π spacer-acceptor sensitizers on photophysical properties in dye-sensitized solar cells
  Journal of Physical Chemistry C, 120, 38, 21272-21284, 2016-09-29

• DPP containing D-π-A organic dyes toward highly efficient dye-sensitized solar cells
  Dyes and Pigments, 125, 27-35, 2016-02-01
  [ D-π-A dye , DPP , Dye-sensitized solar cell , High efficiency , Organic , Theoretic calculation ]

• Geometrical effects of phospholipid olefinic bonds on the structure and dynamics of membranes: A molecular dynamics study
  Biochimica et Biophysica Acta - Biomembranes, 1848, 5, 1234-1247, 2015-01-01
  [ Geometrical effect of olefinic bond , Membrane packing effect , Micro-domain , Trans-phospholipid ]

• Electron transfer of squaraine-derived dyes adsorbed on TiO2 clusters in dye-sensitized solar cells: A density functional theory investigation
  Journal of Physical Chemistry C, 119, 9, 4431-4443, 2015-01-01

• Multi-step formation of a hemifusion diaphragm for vesicle fusion revealed by all-atom molecular dynamics simulations
  Biochimica et Biophysica Acta - Biomembranes, 1838, 6, 1529-1535, 2014-01-01
  [ Energy landscape , Hemifusion diaphragm , Hemifusion diaphragm thinning , Membrane fusion , Multi-step event ]

• Location and conformation of amyloid β(25-35) peptide and its sequence-shuffled peptides within membranes: Implications for aggregation and toxicity in PC12 cells
  ChemMedChem, 9, 5, 1002-1011, 2014-01-01
  [ aggregation , amyloid β peptides , folding , molecular dynamics , neurotoxicity ]

• Molecular engineering of cyclopentadithiophene-containing organic dyes for dye-sensitized solar cell: Experimental results vs theoretical calculation
  Dyes and Pigments, 99, 3, 1091-1100, 2013-09-19
  [ Conjugated spacer , Cyclopentadithiophene , Donor , DSSC , Electron injection , Organic sensitizer ]

• Molecular mechanism of Ca2 +-catalyzed fusion of phospholipid micelles
  Biochimica et Biophysica Acta - Biomembranes, 1828, 11, 2729-2738, 2013-09-03
  [ Ca2 + -lipid cluster , Free energy landscape , Fusion mechanism , Membrane fusion , Pre-stalk state , Stalk state ]

• Synthesis of the decalin core of codinaeopsin via an intramolecular Diels-Alder reaction
  Organic and Biomolecular Chemistry, 11, 23, 3846-3854, 2013-01-01

• A molecular dynamics study of the structural and dynamical properties of putative arsenic substituted lipid bilayers
  International Journal of Molecular Sciences, 14, 4, 7702-7715, 2013-01-01
  [ Arsenated-lipid , Arsenic-loving life , Lipid bilayers , Molecular dynamics ]

• A new heteroleptic ruthenium sensitizer for transparent dye-sensitized solar cells
  Advanced Energy Materials, 2, 12, 1503-1509, 2012-12-01

• Molecular dynamics simulation of cation-phospholipid clustering in phospholipid bilayers: Possible role in stalk formation during membrane fusion
  Biochimica et Biophysica Acta - Biomembranes, 1818, 11, 2742-2755, 2012-11-01
  [ Cation effect , Cation-phospholipid clustering , Lipid bilayers property , Membrane fusion , Microdomain formation , Molecular dynamics simulation ]

• Fluorene-containing organic photosensitizers for dye-sensitized solar cells
  ChemPlusChem, 77, 9, 832-843, 2012-09-01
  [ Density functional calculations , Energy conversion , Organic dyes , Sensitizers , Solar cells ]

• Probing the nature and local structure of phosphonic acid groups functionalized in mesoporous silica SBA-15
  Journal of Physical Chemistry C, 116, 2, 1658-1669, 2012-01-19

• Ring-closing metathesis and palladium-catalyzed formate reduction to 3-methyleneoxepanes. Formal synthesis of (-)-zoapatanol
  Tetrahedron, 68, 2, 747-753, 2012-01-14
  [ Exocyclic olefin , Metathesis , Palladium-formate reduction , Zoapatanol ]

• Ruthenium sensitizer with thienothiophene-linked carbazole antennas in conjunction with liquid electrolytes for dye-sensitized solar cells
  Journal of Physical Chemistry C, 115, 40, 20043-20050, 2011-10-13

• Synthesis and solid-state NMR characterization of cubic mesoporous silica SBA-1 functionalized with sulfonic acid groups
  Journal of Colloid and Interface Science, 359, 1, 86-94, 2011-07-01
  [ Mesoporous materials , Solid-state NMR , Sulfonic acid groups ]

• Unsymmetrical squaraines incorporating the thiophene unit for panchromatic dye-sensitized solar cells
  Organic Letters, 12, 23, 5454-5457, 2010-12-03

• Heteroleptic ruthenium antenna-dye for high-voltage dye-sensitized solar cells
  Journal of Materials Chemistry, 20, 34, 7158-7164, 2010-09-14

• Study of conformation effects on the retention of small peptides in reversed-phase chromatography by thermodynamic analysis and molecular dynamics simulation
  Journal of Physical Chemistry B, 114, 35, 11620-11627, 2010-09-09

• Asymmetric synthesis of (-)-lentiginosine by double aza-michael reaction
  European Journal of Organic Chemistry, 25, 4771-4773, 2010-09-01
  [ Alkaloids , Asymmetric synthesis , Aza-Michael reaction , Metathesis ]

• Folding and membrane insertion of amyloid-beta (25-35) peptide and its mutants: Implications for aggregation and neurotoxicity
  Proteins: Structure, Function and Genetics, 78, 8, 1909-1925, 2010-06-01
  [ Aggregation , Amyloid-beta , Interfacial folding , Membrane insertion , Neurotoxicity , Replica-exchange molecular dynamics ]

• TD-DFT study of the excited-state potential energy surfaces of 2-(2′-hydroxyphenyl)benzimidazole and its amino derivatives
  Journal of Physical Chemistry A, 114, 12, 4065-4079, 2010-04-01

• Model system for solid-state nmr study on co-condensation behavior of silicon precursors in periodic mesoporous organosilicas
  Journal of Physical Chemistry C, 113, 42, 18251-18258, 2009-11-20

• Coupling Molecular Dynamics Simulations with Experiments for the Rational Design of Indolicidin-Analogous Antimicrobial Peptides
  Journal of Molecular Biology, 392, 3, 837-854, 2009-09-25
  [ antimicrobial peptide , indolicidin , molecular dynamics simulation , rational drug design ]

• Substituent effect on the ground- and excited-state torsional motions of pentiptycene-derived 1,4-bis(phenylethynyl)benzenes
  Journal of Photochemistry and Photobiology A: Chemistry, 207, 1, 38-46, 2009-09-05
  [ p-Phenyleneethynylene , Pentiptycene , Planarization , Torsional barrier ]

• Heterocyclic columnar hexacatenar bisthiazoles
  Tetrahedron Letters, 50, 17, 1906-1910, 2009-04-29
  [ Bisoxazoles , Bisthiazoles , Columnar , Hexacatenar ]

• Ordered and hydrothermally stable cubic periodic mesoporous organosilicas with SBA-1 mesostructures: Synthesis, characterization, solid-state NMR spectroscopy, and DFT calculations
  Journal of Physical Chemistry C, 113, 7, 2690-2698, 2009-02-19

• Oxidative transformation of thiol groups to disulfide bonds in mesoporous silicas: A diagnostic reaction for probing distribution of organic functional groups
  New Journal of Chemistry, 33, 11, 2199-2203, 2009-01-01

• Direct evidence for interactions between acidic functional groups and silanols in cubic mesoporous organosilicas
  Journal of the American Chemical Society, 130, 35, 11566-11567, 2008-09-03

• Interplay of hydrogenation and dehydrogenation in isoindoline and indoline isomers: A density functional theory study
  Journal of Physical Chemistry A, 112, 23, 5278-5285, 2008-06-12

• Formation of 4,5,6,7-tetrahydroisoindoles by palladium-catalyzed hydride reduction
  Journal of Organic Chemistry, 72, 24, 9231-9239, 2007-11-23

• A hierarchical protein folding scheme based on the building block folding model.
  Methods in Molecular Biology, 350, 189-204, 2007-01-01

• Probing the intrachain and interchain effects on the fluorescence behavior of pentiptycene-derived oligo(p-phenyleneethynylene)s
  Journal of the American Chemical Society, 128, 43, 14109-14119, 2006-11-01

• Sequence and Structure Analysis of Parallel β Helices: Implication for Constructing Amyloid Structural Models
  Structure, 14, 6, 1059-1072, 2006-06-01

• Energy landscape of amyloidogenic peptide oligomerization by parallel-tempering molecular dynamics simulation: Significant role of Asn ladder
  Proceedings of the National Academy of Sciences of the United States of America, 102, 23, 8174-8179, 2005-06-07
  [ β-helix , Amyloid oligomerization , Bottleneck channel , Human calcitonin , Mutagenesis ]

• In silico protein design by combinatorial assembly of protein building blocks
  Protein Science, 13, 10, 2753-2765, 2004-10-01
  [ Combinatorial assembly , Computational protein design , Molecular dynamics simulation , Protein building block , Protein G , Ubiquitin ]

• Side chain interactions determine the amyloid organization: A single layer β-sheet molecular structure of the calcitonin peptide segment 15-19
  Physical Biology, 1, 2, 89-99, 2004-06-01

• Isolated impact of ruffling on the vibrational spectrum of Ni porphyrins. Diagnosing out-of-plane distortions
  Journal of Physical Chemistry A, 108, 7, 1224-1232, 2004-02-19

• The stability and dynamics of the human calcitonin amyloid peptide DFNKF
  Biophysical Journal, 87, 1, 146-158, 2004-01-01

• HBFF-SVD force field treatment of Ni(II) porpline: Important long range cross terms
  Journal of Physical Chemistry A, 107, 4, 526-541, 2003-01-30

• The role of frontier molecular orbital ordering on electronic communication in porphyrin arrays
  Chemical Physics Letters, 353, 1-2, 111-118, 2002-02-13

• Ab initio and NMR study of peroxynitrite and peroxynitrous acid: Important biological oxidants
  Journal of Physical Chemistry, 100, 37, 15087-15095, 1996-09-12

• Comparison of ab initio and density functional theory for alkali peroxynitrite: A highly correlated system with Hartree-Fock instability
  Journal of Physical Chemistry, 100, 17, 6942-6949, 1996-04-25

• Predicting physical properties of peroxynitrite by quantum mechanics
  Methods in Enzymology, 269, 329-346, 1996-01-01

• Ab initio studies of peroxynitrite anion-water complexes
  Structural Chemistry, 6, 4-5, 323-332, 1995-08-01
  [ ab initio , binding energies , Complexes , frequencies ]

• Infrared absorption of cis- and trans-alkali-metal peroxynitrites (MOONO, M=Li, Na, and K) in solid argon
  Journal of Chemical Physics, 103, 10, 4026-4034, 1995-01-01

研討會著作

• Theoretical Study of Electron Transfer Properties of Squaraine Dyes for Dye Sensitized Solar Cell
  2018-02-07
  [ Density Functional Theory , Driving Force , Electron Injection Mechanism , Electron Withdrawing Group , Squaraine Dyes ]

• Insights into amyloid structural formation and assembly through computational approaches
  143-161, 2004-09-01
  [ β-structures , Alzheimer's Aβ , Amyloid conformations , Amyloidogenic proteins , Bioinformatics , Calcitonin , Gelsolin , IAPP , Peptide simulations , Prediction of amyloid conformations ]

專書

• Amyloid Proteins: The Beta Sheet Conformation and Disease
  301-315, 2008-01-23
  [ Amyloid fibrils,Calcitonin,Hydrophobic interactions,Molecular dynamics,Single-sheet model ]