教師個人簡歷
現職
國立中央大學
理學院化學學系
教授
國立中央大學
化學學系
系主任
專長
物理化學
生物資訊學
計算化學
專長簡述
物理化學、計算化學、生物資訊
最高學歷
美國Case Western Reserve University
化學系
博士
科技部學門領域
政府GRB研究專長領域
教育部學門領域
高教深耕計畫
-
化學系教學創新精進計畫
1150101~1151231
-
普通化學(含實驗)深耕計畫
1140101~1141231
[, ] -
化學系教學創新精進計畫
1140101~1141231
-
普通化學(含實驗)深耕計畫
1130101~1131231
-
化學系教學創新精進計畫
1130101~1131231
-
新世代光驅動電池模組研究中心-分項二
1080101~1081231
捐(受)贈收入
-
捐贈收入-化學系
1100506~9991231
國科會計畫統計
-
深度學習驅動抗菌?的發現與優化:針對世衛重點抗藥性病原體的創新應用
1140901~1150531
-
發展圖形機器學習法以加速清潔能源太陽能電池的創新(1/2)
1140801~1150731
-
整合機器學習模型與分子動力學模擬以發展高效抗菌?
1130801~1141031
[抗菌肽,機器學習,分子描述符,定向訊息傳遞神經網絡,粗粒度模型,傘式抽樣 , Antimicrobial Peptide,Machine Learning,Molecular Descriptor,Directed Message Passing Neural Network,Coarse-Grained model,Umbrella Sampling] -
利用機器學習及分子動態模擬法開發有潛力的抗菌??並闡明其功能機制
1120801~1131031
[抗菌肽肽,cation-pi 作用,機器學習,分子描述符,分子動力學模擬,umbrella sampling , Antimicrobial Peptide,Cation-Pi Interaction,Machine Learning,Molecular Descriptor,Molecular Dynamics Simulation,Umbrella Sampling] -
第一原理理論研究具有全色域吸收之染料敏化劑及鈣鈦礦的熱降解機理(2/2)
1110801~1121031
[染料敏化太陽能電池,鈣鈦礦太陽能電池,近紅外光吸收,全光域吸收,鈣鈦礦的熱降解,自旋軌道耦合,自旋禁止躍遷 , Dye-sensitized Solar cells,Perovskite solar cells,Near-IR absorption,Panchromatic Absorption,Thermal Degradation of Perovskites,Spin-Orbit Coupling,Spin-Forbidden Transition] -
第一原理理論研究具有全色域吸收之染料敏化劑及鈣鈦礦的熱降解機理(1/2)
1100801~1110731
[染料敏化太陽能電池 , Dye-sensitized Solar cells] -
酮醇酸還原異構?反應機制的計算研究(2/2)
1090801~1100731
[支鏈型胺基酸合成,酮醇酸還原異構酶,酮醇重組,烷基轉移,質子穿梭,反映機制,量子力學/分子力學 計算 , Branched Chain Amino Acid (BCAA) Synthesis,Ketol-Acid Reductoisomerase (KARI),Ketol Rearrangement,Alkyl Migration,Proton Shuttle,Reaction Mechanism,QM/MM calculation] -
酮醇酸還原異構酶反應機制的計算研究(1/2)
1080801~1091231
[支鏈型胺基酸合成, 酮醇酸還原異構酶, 酮醇重組, 烷基轉移, 質子穿梭, 反映機制, 量子力學/分子力學 計算 , Branched Chain Amino Acid (BCAA) Synthesis, Ketol-Acid Reductoisomerase (KARI), Ketol Rearrangement, Alkyl Migration, Proton Shuttle, Reaction Mechanism, QM/MM calculation] -
改善鈣及鎂離子和陰離子交互作用的力場參數:應用於電解質及高負電荷密度的生物分子模擬(2/2)
1070801~1080731
-
改善鈣及鎂離子和陰離子交互作用的力場參數:應用於電解質及高負電荷密度的生物分子模擬(1/2)
1060801~1070731
[氯化鈣溶液,離子對,配位數,Lennard-Jones 位能參數,滲透壓 , Calcium Chloride Solution, Ion Pair, Coordination Number, Lennard-Jones Potential Parameter, Osmotic Pressure] -
膜融合過程中陽離子-磷脂質的交互作用及其過度態生成的計算研究
1050801~1060731
[陽離子-脂質交互作用,雙面角旋轉,膜融合,生物膜自組裝,自由能曲面 , Cation-Lipid Interaction, Dihedral Angle Rotation, Membrane Fusion, Lipid Self-Assembly, Free Energy Landscape] -
生物膜之電腦模擬
1040801~1050731
[自由能曲面,脂質分子力場,反式磷脂質,膜堆疊效應,膜融合,生物膜自組裝 , Lipid Force Field,Trans-Phospholipids,Membrane Packing Effect,Membrane Fusion,LipidSelf-Assembly,Free Energy Landscape]
產學合作計畫統計
-
日本中央大-國立中央大學第四屆化學研討會
1140115~1140131
[研討會 ] -
利用人工智慧與機器學習進行腐蝕抑制劑性質預測
1130101~1141231
[腐蝕抑制劑,機器學習,量子化學 , Corrosion Inhibitor,Machine Learning,Quantum Chemistry] -
分子模擬研究
1061001~1061231
期刊著作
-
A Solid-State Crystallization Strategy for Direct Enzyme Encapsulation in Zr-MOFs: Eliminating Harsh pH and Thermal Requirements of Liquid-Phase Synthesis
Angewandte Chemie - International Edition, 2025-01-01
[ Enzyme immobilization,Metal-organic frameworks,One-pot synthesis,Solid-state crystallization,Zr-based MOFs ] -
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 ]
校內獲獎
- 115 研究傑出獎
- 114 拔尖論文貢獻獎
- 112 優良論文貢獻獎
國立中央大學