MCLin's Recent Publications

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241. T.-N. Nguyen, Y.-M. Lee, J.-S. Wu and M. C. Lin, “Capturing of H and H₂ by SiHx⁺ (x≤4) ions: Comparison between Langevin and quantum statistical models”, Japanese Journal of Applied Physics, 56, 026101 (2017)

240. T.-N. Nguyen and M. C. Lin, “Ab Initio Chemical Kinetics for SiH_x reactions with Si₂Hy (x = 1,2,3,4; y = 6,5,4,3; x + y =7) under a-Si:H CVD Conditions”, International Journal of Chemical Kinetics, 49(3), 197-208 (2017).

239. M. K. Pola, K. M. Boopathi, H. Padhy, P. Raghunath, A. Singh, M. C. Lin, C.-W. Chu, H.-C. Lin, “Synthesis of fluorinated benzotriazole (BTZ)- and benzodithiophene (BDT)-based low-bandgap conjugated polymers for solar cell applications”, Dyes and Pigments, 139, 349-360 (2017).

238. C.-K. Lin, C.-C. Chuang, P. Raghunath, V. Srinivasadesikan, T. T. Wang and M. C. Lin, “Quantum-chemical Prediction of the Effects of Ni-Loading on the Hydrogenation and Water-Splitting Efficiency of TiO2 Nanoparticles with an Experimental Test”, Chemical Physics Letters, 667, 278-283 (2017).

237. T. Shukla, R. Arumugaperumal, P. Raghunath, M. C. Lin, C.-M. Lin, H.-C. Lin, “Novel supramolecular conjugated polyrotaxane as an acid-base controllable optical molecular switch”, Sensors and Actuators B, 243, 84?95 (2017)

236. C.-C. Han, L.-H. Yang, P. Raghunath, M. C. Lin, R. Kumara and H.-C. Lin, “Lateral fluoro-substitution and chiral effects on supramolecular liquid crystals containing rod-like and H-bonded bent-core mesogens”, RSC Adv., 6, 110482-492 (2016)

235. T. Simon, M. Shellaiah,V. Srinivasadesikan,C.-C. Lin, F.-H. Ko, K. W. Sun and M. C. Lin, “Novel anthracene and pyridine-containing schiff base probe for selective “OFF-ON” fluorescent determination of Cu²⁺ ions towards live cell application”, New J. Chem., 40, 6101-6108 (2016)

234. T. Simon, M. Shellaiah, V. Srinivasadesikan, C. C. Lin, F. H. Ko, K. W. Sun and M. C. Lin, “A simple pyrene based AIEE active schiff base probe for selective naked eye and fluoresence off-on detection of trivalent cations with live cell application”, Sensors and Actuators B, 231, 18-29 (2016)

233. T. N-M Le, P. Raghunath, L. K. Huynh and M. C. Lin, “A Computational Study on the Adsorption Configurations and Reactions of SiHx(x=1-4) on Clean and H-covered Si(100) Surfaces”, Applied Surface Science, 387, 546-556 (2016)

232. J. Jo, P. Raghunath, M. C. Lin, J. Kang, “Anion receptors based on 4-Nitrophenylhydrazone”, Tetrahedron Letters, 57, 3208-3214 (2016)

231. P.-C. Nam, P. Raghunath, L. K. Huynh, Shucheng Xu and M. C. Lin, “Ab initio Chemical Kinetics for the HCCO + H Reaction”, Combustion Science and Technology, 188, 1095-1114 (2016).

230. Y. H. Lin, P. Raghunath and M. C. Lin, “A computational study on the energetics and mechanisms for the dissociative adsorption of SiHx (x=1-4) on W(111) surface”, Applied Surface science. 362, 551-556 (2016).

229. M. K. Pola, M. V. R. Raju, C. M. Lin, R. Putikam, M. C. Lin, C. P. Epperla, H. C. Chang, S. Y, Chen and H. C. Lin, "A Fully-Aqueous Red-Fluorescent Probe for Selective Optical Sensing of Hg2+ and Its Application in Living Cells", Dyes Pigments, 130, 256-265 (2016).

228. M. Shellaiah, T. Simon, V. Srinivasadesikan, C.-M. Lin, K. W. Sun, F.-H. Ko, M. C. Lin and H.-C. Lin, “Novel pyrene containing monomeric and dimeric supramolecular AIEE active nano-probes utilized in selective “off-on” trivalent metal and highly acidic pH sensing with live cell applications”, J. Mater. Chem. C ,4, 2056-2071 (2016)

227. R. Arumugaperumal, V. Srinivasadesikan, M. V. R. Raju, M. C. Lin, T. Shukla, R. Singh and H.-C. Lin, “Acid/Base and H₂PO₄- Controllable High Contrast Optical Molecular Switches with a Novel BODIPY Functionalized [2]Rotaxane”, ACS Applied Materials & Interfaces, 7, 26491-26503 (2015)

226. J.-M. Jiang, P. Raghunath, Y.-C. Lin, H.-K. Lin, C.-L. Ko, Y.-W. Su, M. C. Lin and K.-H. Wei, “Linear solubilizing side chain substituents enhance the photovoltaic properties of two-dimensional conjugated benzodithiophene-based polymers”, Polymer, 79, 262?270 (2015)

225. T. S. Pandian, V. Srinivasadesikan, M. C. Lin and Jongmin Kang, “A Selective Acetate Anion Binding Receptor: Participation via Cationic CH₃ Donors”, Tetrahedron, 71(43), 8350-8356 (2015).

224. T. S. Pandian, V. Srinivasadesikan, M. C. Lin and Jongmin Kang, “Nitrite Selective Anion Receptor Based on 1-Methyl-1H-perimidine”, Tetrahedron, 71(40), 7782-7788 (2015).

223. B.-R. Gu, P. Raghunath, G. C. Cheng, Y. S. Chen, J. S. Wu and M. C. Lin, “Kinetic Modeling of Hypergolic Ignition of N2H4-NTO Mixtures at Low Temperatures and the Sawyer-Glassman Experiment on Reactions of N₂H₄ with NOx (x=1,2) at High Temperatures”, Int J. Energetic Mater. and Chemical Propulsion, 14(5), 357?379 (2015)

222. C.-C. Chuang, C.-K. Lin, T. T. Wang, V. Srinivasadesikan, P. Raghunath and M. C. Lin, “Computational and Experimental Studies on the Effect of Hydrogenation of Ni-doped TiO₂ Anatase Nanoparticles for the Application of Water Splitting”, RSC Adv., 5, 81371-81377 (2015).

221. Z. F. Xu, P. Raghunath and M. C. Lin, “Ab initio chemical kinetics for the CH₃ + O (3p) reaction and related isomerization/decomposition of CH₃O and CH₂OH radicals”, J. Phys. Chem. A, 119(28),7404-7417 (2015).

220. C. L. Wei, T. C. Chen, P. Raghunath, M. C. Lin and H. C. Lin, “Hydrogen-Bonded Effects on Supramolecular Blue Phase Liquid Crystal Dimeric Complexes”, RSC Adv., 5, 54629 (2015).

219. V. Srinivasadesikan, P. Raghunath and M. C. Lin, “Quantum chemical investigation on the role of Li adsorbed on anatase (101) surface nano-materials on the storage of molecular hydrogen”, Journal of Molecular Modeling, 21(6):142 (2015)

218. T.-N. Nguyen, R. Putikam and M. C. Lin, “A Novel and Facile Decay Path of Criegee Intermediates by Intramolecular Insertion Reactions via Roaming Transition States”, J. Chemical Physics, 142(12),124312 (2015)

217. C. L. Wei, T. C. Chen, P. Raghunath, M. C. Lin and H. C. Lin, “Novel Asymmetrical Single- and Double-Chiral Liquid Crystal Diads with Wide Blue Phase Ranges”, RSC Advances, 5, 4615-4622 (2015).

216. T. S. Pandian, Yusun Choi, V. Srinivasadesikan, M. C. Lin and Jongmin Kang, “A Dihydrogen Phosphate Selective Anion Receptor Based on Acylhydrazone and Pyrazole”, New Journal of Chemistry, 39, 650-658 (2015).

215. A. Singh, R. Singh, M. Shellaiah, E. C. Prakash, H.-C. Chang, P. Raghunath, M. C. Lin and H. C. Lin, “A New Pyrene-Based Aggregation Induced Ratiometric Emission Probe for Selective?Detections of Trivalent Metal Ions and its Living Cell Application”, Sensors and Actuators B: Chemical, 207, 338-345 (2015)

214. J.-M. Jiang, P. Raghunath, H.-K. Lin, Y.-C. Lin, M. C. Lin and K.-H. Wei, “Location and number of selenium atoms in two-dimensional conjugated polymers affects their band gap energies and photovoltaic performance”, Macromolecules, 47 (20), 7070-7080 (2014)

213. H. M. T. Nguyen, H.-Y. Tang, W.-F. Huang and M. C. Lin, “Mechanisms for Reactions of Trimethylaluminum with Molecular Oxygen and Water”, Computational and Theoretical Chemistry, 1035, 39-43 (2014).

212. Y.-T. Su, H.-Y. Lin, R. Putikam, H. Matsui, M. C. Lin and Y.-P. Lee, “Extremely rapid self-reaction of the simplest Criegee intermediate CH2OO and its implications in atmospheric chemistry”, Nature chemistry, 6, 477-483 (2014).

211. S.-C. Huang, N. T. Nghia, R. Putikam, H. M. T. Nguyen, M. C. Lin, S. Tsuchiya and Y.-P. Lee, “Reaction Dynamics of O(1D)+HCOOD/DCOOH Investigated with Time-resolved Fourier-transform Infrared Emission Spectroscopy”, The Journal of Chemical Physics,?141, 154313?(2014)

210. P. Raghunath, N. T. Nghia and M. C. Lin, “Ab Initio Chemical Kinetics of Key Processes in the Hypergolic Ignition of Hydrazine and Nitrogen Tetroxide”, Adv. Quantum Chem., 69, 253-301 (2014).

209. V-T Mai Tam, P. Raghunath, X. T. Le, L. K. Huynh, P.-C. Nam and M. C. Lin, “Ab Initio Chemical Kinetics for the HCCO + OH Reaction”, Chem. Phys. Lett., 592, 175-181 (2014)

208. S. Y. Wu, Y. M. Lee, J. S. Wu and M. C. Lin, “Ab Initio Chemical Kinetics for the Unimolecular Decomposition of Si2H5 Radical and Related Reverse Bimolecular Reactions”, Int. J. Quantum Chem., 114(4), 278-288 (2014).

207. P. Raghunath, Y.-H. Lin and M. C. Lin, “Ab Initio Chemical Kinetics for the N2H4 + NOx (x=1-3) Reactions and Related Reverse Processes”, Computational and Theoretical Chemistry, 1046, 73-80 (2014).

206. S.-C. Lan, P. Raghunath, Y.-H. Lu, Y.-C. Wang, S.-W. Lin, C.-M. Liu, J.-M. Jiang, M. C. Lin and K.-H. Wei, “Symmetry and Coplanarity of Organic Molecules Affect their Packing and Photovoltaic Properties in Solution-Processed Solar Cells”, ACS Applied Materials & Interfaces, 6(12), 9298-306 (2014).

205. “Structure in the Visible Absorption Bands of Jet-Cooled Phenylperoxy Radicals”, Keith A. Freel, Michael N. Sullivan, J. Park, M. C. Lin and Michael C. Heaven, J. Phys. Chem. A, (2013), 117(32), 7484–7491.

204. “Effect of Roaming Transition States Upon Product Branching in the Thermal Decomposition of CH₃NO₂”, R. S. Zhu, P. Raghunath and M. C. Lin, J. Phys. chem. A, (2013), 117(32), 7308–7313.

203. “Computational Investigation of the Adsorption and Reactions of SiHx (x=0-4) on TiO₂ Anatase (101) and Rutile (110) Surfaces”, W. F. Huang, H. T. Chen and M. C. Lin, Int J. Quantum Chem., (2013), 113 (12), 1696–1708.

202. “Ab Initio Chemical Kinetics for H + NCN: Prediction of NCN Heat of Formation and Reaction Product Branching via Doublet and Quartet Surfaces”, W.-S. Teng, L. V. Moskaleva, H.-L. Chen and M. C. Lin, J. Phys. Chem. A, 117 (28), (2013), 5775–5784.

201. “Ab Initio Chemical Kinetics for Reactions of H Atoms with SiHx (x = 1-3) Radicals and Related Unimolecular Decomposition Processes”, P. Raghunath, Y. M. Lee, S. Y. Wu, J. S. Wu and M. C. Lin, Int. Journal of Quantum Chemistry, (2013), 113, 1735-46.

200. “Quantum Chemical Elucidation of the Mechanism for Hydrogenation of TiO₂ Anatase Crystals”, P. Raghunath, W. F. Huang and M. C. Lin, J. Chem. Phys., 138(15), (2013), 154705.

199. “Carbon-doped TiO₂ nanotubes: Experimental and computational studies”, W.-F. Huang, P.-J. Wu, W.-C. Hsu, C.-W. Wu, K. S. Liang and M. C. Lin, J. Theor. Compt. Chem., (2013), 12(3), 1350007.

198. “Kinetics for the Reactions of Phenyl with Methanol and Ethanol: Comparison of Theory and Experiment”, J. Park, Z. F. Xu, K. Xu and M. C. Lin, Proc Combust. Instit., (2013), 34, 473-482

197. Ab initio chemical kinetics for SiH2 + Si2H6 and SiH3 + Si2H5 reactions and the related unimolecular decomposition of Si3H8 under a-Si:H-CVD conditions”, P. Raghunath and M. C. Lin, J. Phys. Chem. A, 117(42), 10811-10823 (2013)

196. “An Acid-Base Controllable Hierarchical Nanostructure from a NIR-Absorbing Conjugated Polyrotaxane-Based Optical Molecular Switch”, M. V. R. Raju, P. Raghunath, M. C. Lin and H. C. Lin, Macromolecules, 46, 6731-6743 (2013)

195. "Dynamics of the reactions of O(1D) with CD3OH and CH3OD studied with time-resolved Fourier-transform IR spectroscopy", Chong-Kai Huang, Zhen-Feng. Xu, Masakazu Nakajima, Hue M.T. Nguyen, M. C. Lin, Soji Tsuchiya and Yuan-Pern Lee, J. Chem. Phys., 137, 164307 (2012).

194. "The Mechanism and Kinetics for Ammonium Dinitramide (ADN) Sublimation:A First-Principles Study", R. S. Zhu, Hui-Lung Chen and M. C. Lin,* J. Phys. Chem. A, 116 (44), 10836 (2012).

193. "The Adsorption and Reactions of SiClx (x=0-4) on Hydroxylated TiO2 Anatase (101) Surfaces: A Computational Study", Wen-Fei Huang, Hsin-Tsung Chen, and M. C. Lin, Comput. Theoret. Chem. (2012), 993, 45-52.

192. "Kinetics for the Reactions of Phenyl with Methanol and Ethanol: Comparison of Theory and Experiment" J. Park, Z. F. Xu, K. Xu and M. C. Lin, Proceedings of the Combustion Institute 34 (2013), pp. 473-482

191. "Ab initio chemical kinetics for the ClOO + NO reaction: Effects of temperature and pressure on product branching formation", P. Raghunath and M.C. Lin, J. Chem. Phys. (2012), 137(1), 014315/1-014315/7.

190. "Ab Initio Chemical Kinetics for the Hydrolysis of N2O4 isomers in the Gas Phasse", R. S. Zhu, Ke-Yu Lai and M. C. Lin, J. Phys. Chem. A. 116 (18), 4466-4472 (2012).

189. "Why Mixtures of Hydrazine and Dinitrogen Tetroxide Are Hypergolic?", Ke-Yu Lai, Rongshun Zhu, M. C. Lin, Chem. Phys. Lett. 537, 33-37 (2012).

188. " Kinetics and mechanisms for the adsorption, dissociation, and diffusion of Hydrogen in Ni and Ni/YSZ slabs: A DFT study ", Meng Hsiung Weng, Hsin-Tsung Chen, Yao-chun Wang, Shin-Pon Ju, Jee-Gong Chang and M. C. Lin, Langmuir, 28, 5596-5605 (2012).

187. "Quantum Chemical Prediction of Reaction Pathways and Rate Constants for the Reactions of Ox (x = 1 and 2) with Pristine and Defective Graphite (0001) Surfaces", Shucheng Xu, Hui-Lung Chen and M. C. Lin, J. Phys. Chem. C, (2012), 116 (2), 1841-1849.

186. "Kinetics and Mechanism of AP Combustion Initiation: A Complete Quantum Chemical Prediction for Reactions in Three Phases", R. S. Zhu and M. C. Lin, Japan Society for Aeronautical and Space Sciences (JSASS), in press.

185. "Roaming-Mediated Isomerization in the Photodissociation of Nitroaromatics", Michael L. Hause, Nuradhika Herath, Rongshun Zhu, M. C. Lin and Arthur G. Suits, Nature (Chemistry), (2011), 3(12), 932-937.

184. "Vitalizing Fuel Cells with Vitamin: Pyrolyzed Vitamin B12 as Non-precious Catalyst for Enhanced Oxygen Reduction Reaction of Polymer Electrolyte Fuel Cell", Sun-Tang Chang, Chen-Hao Wang, He-Yun Du, Hsin-Cheng Hsu, Chih-Ming Kang, Chia-Chun Chen, Chi-Sheng Wu, Shi-Chern Yen, Wen-Fei Huang, Li-Chyong Chen, M.C. Lin, and Kuei-Hsien Chen, Energy and Environ. Sci. (2012), 5(1), 5305-5314.

183. "Photodissociation dynamics of benzaldehyde (C6H5CHO) at 266, 248, and 193 nm", Arnab Bagchi, Yu-Hsuan Huang, Z. F. Xu, P. Raghunath, Yuan T. Lee, Chi-Kung Ni, M. C. Lin, and Yuan-Pern Lee, Chemistry--An Asian Journal, (2011), 6(11), 2961-2976.

182. "From Ni-YSZ to Sulfur-Tolerant Anode Materials for SOFCs: Electrochemical Behavior, in situ Characterization, Modeling, and Future Perspectives", Zhe Cheng, Jeng-Han Wang, YongMan Choi, Lei Yang, M. C. Lin and Meilin Liu, Energy and Eviron. Sci. (2011), 4(11), 4380-4409.

181. "Shock Tube Study on the Thermal Decomposition of Ethanol", Chih-Wei Wu, Hiroyuki Matsui, Niann-Shiah Wang and M. C. Lin, J. Phys. Chem. A, (2011), 115(28), 8086-8092.

180. "Thermal Decomposition of Ethanol. 4. Ab Initio Chemical Kinetics for Reactions of H Atoms with CH3CH2O and CH3CHOH Radicals", Xu, Z. F.; Xu, Kun; Lin, M. C., J. Phys. Chem. A (2011), 115(15), 3509-3522.

179. "Observation of Significant Enhancement in the efficiency of a DSSC by InN Nanoparticles over TiO₂-Nanoparticle Films", Tsai-Te Wang, P. Raghunath, Yun-Fang Lu, Yu-Chang Liu, Chwei-Huawn Chiou and M. C. Lin, Chem. Phys. Lett. (2011), 510(1-3), 126-130.

178. "Computational Investigation of O₂ Reduction and Diffusion on 25% Sr-doped LaMnO₃ Cathodes in Solid Oxide Fuel Cells", Hsin-Tsung Chen, P. Raghunath, and M. C. Lin, Langmuir, (2011), 27(11), 6787-6793.

177. "Blue/Near UV light emission from hybrid InN/TiO₂ nanoparticle films", Chih-Wei Wu, Chih-Wei Lu, Yu-Jong Wu, Bing-Ming Cheng,Y-P Lee and M. C. Lin, J. Mater. Chem. (2011), 21(24), 8540-8542.

176. "Cavity ring-down spectroscopy of the phenyl radical in a pulsed discharge supersonic jet expansion", Keith Freel, J. Park, M. C. Lin, M. C. Heaven, Chem. Phys. Lett. (2011), 507(4-6), 216-220.

175. "First-Principles Study of Water Effect on the Sublimation of Ammonium Perchlorate", R. S. Zhu and M. C. Lin, Int. J. Energ. Mater. Chem. Propul. (2010) 9(6), 109.

174. "Ab initio chemical kinetics for ClO reactions with HO_x, ClO_x, and NO_x (x=1,2): A review", Comput. Theort. Chem., (2011), 965(2-3), 328-339..

173."Ab Initio Chemical Kinetics for Reactions of ClO with Cl₂O₂ isomers", R. S. Zhu and M. C. Lin, J. Chem. Phys. (2011), 134(5), 054307/1-054307/6.

172. "Ab Initio Chemical Kinetics for SiH₃ Reactions with Si_xH_2x+2 (x=1-4)", P. Raghunath and M.C. Lin, J. Phys. Chem. A, (2010), 114(51), 13353-13361.

171. "Ab Initio Chemical Kinetic Study on the Reactions of ClO with C₂H₂ and C₂H₄", R. S. Zhu and M. C. Lin, J. Phys. Chem. A (2010), 114(51), 13395-13401.

170. "Computational Study on the Reactions of H₂O₂ on TiO₂ Anatase (101) and Rutile (110) Surfaces", Wen-Fei Huang, P. Raghunath, and M. C. Lin, J. Compt. Chem. (2011), 32(6), 1065-1081.

169. "Ab Initio Chemical Kinetic Study on Cl + ClO and Related Reverse Processes", Z. F. Xu and M. C. Lin, J. Phys. Chem. A, (2010), 114(43), 11477-11482.

168. "Ab Initio Chemical Kinetics for Singlet CH₂ Reaction with N₂ and the Related Decomposition of Diazomethane", S.C. Xu and M. C. Lin, J. Phys. Chem., A, 114, 5195-204 (2010).

167. "Computational Studies on Metathetical and Redox Processes of HOCl in Gas Phase: (III) Its Self-reaction and Interactions with HNOx (x = 1-3)", Z. F. Xu and M. C. Lin, J. Phys. Chem. A, 114, 5320-26 (2010).

166. "Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Reactions of NO and NO₂ with Monovacancy Defects on Graphite (0001) Surfaces", S. C. Xu, S. Irle, and M. C. Lin, J. Phys. Chem. C, 114, 8375-82 (2010).

165. "Enhanced catalytic activity of Ce_1-xMxO₂ (M = Ti, Zr, and Hf) solid solution with controlled morphologies", Wei-Ta Chen, Kuei-Bo Chen, Ming-Fang Wang, Sheng-Feng Weng, Chi-Shen Lee and M. C. Lin, Chem. Comm. 46, 3286-88 (2010).

164. "A shock tube study on the thermal decomposition of CH₃OH", Ku-We Lu, Hiroyuki Matsui, Ching-Liang Huang, P. Raghunath, Niann-Shiah Wang, M. C. Lin, J. Phys. Chem. A, 114, 5493-502 (2010).

163. "Ab Initio Chemical Kinetics for the Reaction of H atom with Si₃H₈", D. H. Varma, P. Raghunath and M. C. Lin, J. Phys. Chem. A. 114, 3642-48 (2010).

162. "Ab Initio Chemical Kinetics for the Reactions of N₂ with Singlet and Triplet C₂O Radicals", R. S. Zhu, S. C. Xu, M. C. Lin, Chemical Physics Letters 488 (2010) 121-125.

161. "Photolytically and Thermally Initiated Reactions of NH₃ with NOx (x=1,2)" J. Park, Sonya Cates and M. C. Lin, Combust. Sci. Technol., 182, 365-79 (2010).

160. "Ab initio Chemical Kinetic Study for Reactions of H Atoms with SiH₄ and Si₂H₆ : Comparison of Theory and Experiment", S.Y. Wu, P. Raghunath, J.S. Wu and M.C. Lin, J. Phys. Chem. A, (2010), 114(1), 633-639.

159. "Computational studies on metathetical and redox processes of HOCl in the gas phase: (II) Reactions with ClOx (x = 1- 4)", Z. F. Xu and M. C. Lin, J. Phys. Chem., A, (2010), 114(2), 833-838.

158. "Density-Functional Theory Study of the Adsorption and Reaction of H₂S on TiO₂ Rutile (110) and Anatase (101) Surfaces", W. F. Huang, Hsin-Tsung Chen and M. C. Lin, J. Phys. Chem. C, (2009), 113(47), 20411-20420.

157. "An Ab Initio Chemical Kinetic Study on the Reactions of H, OH and Cl with HOClO₃", R. S. Zhu and M. C. Lin, Int. J. Chem. Kinet. (2010), 42(4), 253-261.

156. "Thermal Decomposition of Gaseous Ammonium Nitrate at Low Pressure: Kinetic Modeling of Product Formation and Heterogeneous Decomposition of Nitric Acid" J. Park and M. C. Lin, J. Phys. Chem. (2009), 113(48), 13556-13561.

155. "Rational Design of Novel Cathode Materials in Solid Oxide Fuel Cells using First-Principles Simulations", YongMan Choi, M. C. Lin and Meilin Liu, J. Power Sources, (2010), 195(5), 1441-1445.

154."Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Dissociative Adsorption of CO and CO₂ on the Defective Graphite (0001) Surfaces", S. C. Xu, S. Irle, D. G. Musaev, and M. C. Lin, J. Phys. Chem. (2009), 113(43), 18772-18777.

153. "Ab Initio Chemical Kinetics for the NH₂ + HNO_x Reactions: (III) Kinetics and Mechanism for NH₂ + HONO₂", Shucheng Xu and M. C. Lin, Int. J. Chem. Kinet. (2010), 42(2), 69-78.

152. "Kinetic study of the 2-naphthyl (C₁₀H₇) radical reaction with C₂H₂", J. Park, Hue M. T. Nguyen, Z. F. Xu, and M. C. Lin, J. Phys. Chem. A, 2009, 113 (44), pp 12199-12206.

151. "CH₃NO₂ Decomposition/Isomerization Mechanism and Product Branching Ratios: An Ab Initio Chemical Kinetic Study", R. S. Zhu and M. C. Lin, Chemical Physics Letters (2009), 478(1-3), 11-16.

150. "Ab Initio Chemical Kinetics for the NH₂ + HNO_x Reactions: (II) Kinetics and Mechanism for NH₂ + HONO", Shucheng Xu and M. C. Lin, Int. J. Chem. Kinet. (2009), 41(11), 678-688.

149. "Computational studies on metathetical and redox processes of HOCl in the gas phase: (I) Reactions with H, O, HO and HO₂", Z. F. Xu and M. C. Lin, J. Phys. Chem. A, (2009), 113(30), 8811-8817.

148. "Reaction Dynamics of O(¹D,³P) + OCS Studied with Time-Resolved Fourier Transform IR Spectroscopy and Quantum-chemical Calculations", Hung-Chu Chiang, Niann Shia Wang, Soji Tsuchiya, Hsin-Tsung Chen, Yuan-Pern Lee, and M. C. Lin, J. Phys. Chem. A, (2009), 113(47), 13260-13272.

147. "Kinetics and Mechanism of the CN + NCO->NCN + CO Reaction Studied by Experiment and Theory", Shiang-Yang Tzeng, Po-Hsueh Chen, Niann S. Wang, L. C. Lee, Z. F. Xu and M. C. Lin, J. Phys. Chem. A, (2009), 113(22), 6314-6325.

146. "A Computational Study on the Adsorption Configurations and Reactions of Phosphorous acid on TiO₂ Anatase (101) and Rutile (110) Surfaces" P. Raghunath and M. C. Lin, J. Phys. Chem. C, (2009), 113(19), 8394-8406.

145. " Kinetic Study of the C₁₀H₇ + O₂ Reaction", J. Park, Z. F. Xu and M. C. Lin, J. Phys. Chem. A (2009), 113, 5348-5354.

144. "Prediction of O₂ dissociation kinetics on LaMnO₃-based cathode materials for solid oxide fuel cells", YongMan Choi, M. E. Lynch, M. C. Lin, and Meilin Liu, J. Phys. Chem., C (2009), 113(17), 7290-7297.

143. "Ab Initio Kinetics for Decomposition/Isomerization Reactions of C₂H₅O1 Radicals", Z. F. Xu, Kun Xu, and M. C. Lin, ChemPhysChem. (2009), 10(6), 972-982.

142. "Direct Synthesis of Zr-doped Ceria Nanotubes", Ying-Chen Chen, Kuei-Bo Chen, Wei-Ta Chen, Sheng-Feng Weng, Chi-Shen Lee and M. C. Lin, J. Phys. Chem. C, (2009), 113(13), 5031-5034.

141. "Mechanism of Ethanol Reforming: Theoretical Foundations", Jeng-Han Wang, C. S. Lee, and M. C. Lin, J. Phys. Chem. C (2009), 113(16), 6681-6688..

140. "Adsorption Configurations and Reactions of Nitric Acid on TiO₂ Rutile (110) and Anatase (101) surfaces", Ching Yi Chang, Hsin-Tsung Chen and M. C. Lin, J. Phys. Chem. C, (2009), 113(15), 6140-6149.

139. "Density-Functional Studies of the Adsorption and Dissociation of NOx (x=1, 2) molecules on W(111) Surface", Hsin-Tsung Chen, Hui-Lung Chen, Shin-Pon Ju, Djamaladdin G. Musaev, and M. C. Lin, J. Phys. Chem. C (2009), 113(13), 5300-5307.

138."Synthesis of In(OH)₃ and In₂O₃ nanomaterials incorporating Au" Chen, Shih-Yeh; Wu, Ming-Cheng; Lee, Chi-Shen; Lin, M. C., Journal of Materials Science (2009), 44(3), 794-798.

137. "Ab Initio Chemical Kinetics for the NH₂ + HNO_x Reactions: (I) Kinetics and Mechanism for NH₂ + HNO", Shucheng Xu and M. C. Lin, Int. J. Chem. Kinet. (2009), 41(11), 667-677.

136. "Adsorption Configurations and Decomposition Pathways of Boric Acid on TiO₂ Rutile (110) Surface: A Computational Study" P. Raghunath and M. C. Lin, J. Phys. Chem. C, (2009), 113(9), 3751-3762.

135. "HIGHLY EFFICIENT DYE-SENSITIZED SOLAR CELLS BASED ON THE DISCHARGED TiO₂ NANOPARTICLES" T. M. Paronyan, A.M. Kechiantz, and M.C. Lin, Armenian Journal of Physics, vol. 1, 2008, pp. 151-154

134. "Ab Initio Study on the Oxidation of NCN by OH: Prediction of the Total Rate Constant and Individual Rate Constants", R. S. Zhu, Hue M.T. Nguyen and M. C. Lin, J. Phys, Chem. A, (2009), 113(1), 298-304.

133. "Reaction Dynamics of O (¹D) + C₆H₆ and C₆D₆" Hui-Fen Chen, Jim M. Lin, Yuan-Pern Lee, J. F. Ogilvie, Z. F. Xu, and M. C. Lin, J. Chem. Phys. (2008) 129, 174303.

132. "Kinetics and Mechanism of the NCN + NO₂ Reaction Studied by Experiment and Theory", Tsung-Ju Yang, Niann S. Wang, L. C. Lee, Z. F. Xu and M. C. Lin, J. Phys. Chem. A, (2008), 112(41), 10185-10192.

131. "The Mechanism and Kinetics for Ammonium Perchlorate Sublimation: A First-Principles Study", R. S. Zhu and M. C. Lin, Journal of Physical Chemistry C (2008), 112(37), 14481-14485.

130. "A Computational Study on Kinetics and Mechanisms of Unimolecular Decomposition of Succinic Acid and Its Anhydride", Hsin-Tsung Chen, Jee-Gong Chang, D. G. Musaev and M.C. Lin, J. Phys. Chem., A, (2008), 112(29), 6621-6629.

129. "Adsorption and Dissociation of the HCl and Cl₂ Molecules on W(111) Surface : A Computational Study", Hui-Lung Chen, Shin-Pon Ju, Hsin-Tsung Chen, Djamaladdin G. Musaev, and M. C. Lin, J. Phys. Chem. C, (2008), 112(32), 12342-12348.

128. "Adsorption Configurations and Reactions of Boric Acid on TiO₂ Anatase (101) Surface", P. Raghunath and M. C. Lina, J. Phys. Chem., C, (2008), 112(22), 8276-8287.

127. "Ab initio chemical kinetics for the reactions of HNCN with O(³P) and O₂", Shucheng Xu and M. C. Lin, Proceedings of the Combustion Institute 32 (2009) 99-106.

126. "Temperature and Pressure Effects on Formation and Decomposition of Phenylvinylperoxy Radicals in the C₆H₅C₂H₂ + O₂ Reaction J. Park and M. C. Lin, Proceedings of the Combustion Institute 32 (2009) 305-310.

125. "Highly active nanocrystalline TiO₂ photoelectrodes" Tereza M Paronyan, A M Kechiantz and M C Lin, Nanotechnology 19 115201 (2008)

124. "Adsorption and Dissociation of CO_x (x=1, 2) on W(111) surface : A Computational Study", Hsin-Tsung Chen, Djamaladdin G. Musaev, and M. C. Lin, J. Phys. Chem. C, (2008), 112(9), 3341-3348.

123. "Adsorption and Dissociation of H₂O on W(111) surface : A Computational Study", Hsin-Tsung Chen, D. G. Musaev, M. C. Lin, J. Phys. Chem. C (2008), 112(9), 3341-3348.

122. "Ab initio kinetic prediction of branching rate constants for reactions of H atoms with CH₃O and CH₂OH" Kun Xu, Z. F. Xu, M. C. Lin, Molecular Physics, (2007), 105(19-22), 2763-2776.

121. "Sublimation of Ammonium Salts: A Novel Mechanism Revealed by a First-Principles Study of the NH₄Cl System", R. S. Zhu, J. H. Wang, M. C. Lin, J. Phys. Chem. C, 111, 13831-38 (2007).

120. "Photodissociation Dynamics of Phenol", Chien-Ming Tseng, Yuan T. Lee Ming-Fu Lin, Chi-Kung Ni, Suet-Yi Liu, Yuan-Pern Lee, Z. F. Xu and M. C. Lin, J. Phys. Chem. A, 111, 9463-70 (2007).

119. "Ab initio chemical kinetics for the OH + HNCN reaction", S.C. Xu and M. C. lin, J. Phys. Chem. A, 111, 6730-40 (2007).

118. "A first-principles analysis for sulfur tolerance of CeO₂ in solid oxide fuel cells", Hsin-Tsung Chen, YongMan Choi, Meilin Liu, and M. C. Lin, J. Phys. Chem. C, 111, 11117-11122 (2007).

117. "Computational Study of Catalytic Mechanism toward Oxygen Reduction on La_0.5Sr_0.5MnO₃ in Solid Oxide Fuel Cells", YongMan Choi, M. C. Lin, and Meilin Liu, Angew. Chem. (I.E.), 46, 7214-19 (2007).

116. "Computational study on the mechanisms and energetics of trimethylindium reactions with H₂O and H₂S", P. Raghunatha, M. C. Lin, J. Phys. Chem., A. 111, 6481-88 (2007).

115. "Ab initio study on the kinetics and mechanisms for O₃ reactions with HO₂ and HNO", Z. F. Xu and M. C. Lin, Chem. Phys. Lett., 440, 12-18 (2007).

114. "Experimental and theoretical studies of rate coefficients for the reaction O(³P) + C₂H₅OH at high temperatures", Chih-Wei Wu, Yuan-Pern Lee, Shucheng Xu and M. C. Lin, J. Phys. Chem. A, 111, 6693-6703 (2007).

113. "Ab Initio Study on the Oxidation of NCN by O (³P): Prediction of the Total Rate Constant and Product Branching Ratios", R. S. Zhu and M. C. Lin, J. Phys. Chem. A, 111, 6766-71 (2007).

112. "A computational Study on the adsorption of BCl_x (x = 1-3) on TiO₂ anatase (101) and rutile (110) surfaces", Jee-Gong Chang, Jenghan Wang and M.C. Lin, J. Phys. Chem. A., 111, 6746-54 (2007).

111. "Theoretical and Experimental Studies of the Diketene System: Product Branching Decomposition Rate Constants and Energetics of Isomers", Binh Bui, Ti Jo Tsay, M. C. Lin and C. F. Melius, Int. J. Chem. Kinet., 39, 580-90 (2007).

110. "Experimental and Computational Studies of the Phenyl Radical Reaction with Allene", J. Park, I. V. Tokmakov, and M. C. Lin, J. Phys. Chem. A, 111, 6881-89 (2007).

109. "The Mechanisms of the Reactions of W and W+ with CO_x (x = 1,2): A Computational Study", D. G. Musaev, Stephan Irle, and M. C. Lin, J. Phys. Chem. A, 111, 6665-73 (2007).

108. "A Mechanistic Study on the Reduction of CeO₂ (111) and (110) by H₂" Hsin-Tsung Chen, Y. M. Choi, Meilin Liu and M. C. Lin, ChemPhysChem, 8, 849-55 (2007).

107. "Ab Initio Study of the ClO + NH₂ Reaction: Prediction of the Total Rate Constant and Product Branching Ratios", R. S. Zhu and M. C. Lin, J. Phys. Chem., A. 111. 3977-83 (2007).

106. "A computational study of reaction pathways for the formation of indium nitride from trimethylindium with HN₃: Comparison of the reaction with NH₃ and that on TiO₂ rutile (110) surface". Yi-Ren Tzeng, P. Raghunath, Szu-Chen Chen and M. C. Lin, J. Phys. Chem. A, 111, 6781-88 (2007).

105. "A Computational Study on the Kinetics and Mechanisms for the Unimolecular Decomposition of Formic Acid and Oxalic Acid", Jee-Gong Chang, Hsin-Tsung Chen, Shucheng Xu and M.C. Lin, J. Phys. Chem., A, 111, 6789-97 (2007).

104. "Oxygen Reduction on LaMnO₃-based Cathode Materials in Solid Oxide Fuel Cells", YongMan Choi, David S. Mebane, M. C. Lin, and Meilin Liu, Chem. Mat. 19, 1690-99 (2007).

103. "Photodissociation dynamics of nitrobenzene and o-nitrotoluene", Ming-Fu Lin, Yuan T. Lee, Chi-Kung Ni, Shucheng Xu and M.C. Lin, J. Chem. Phys., 126, 064310 (2007).

102. "The Mechanisms of the Reactions of W and W+ with NO_x (x = 1,2): A Computational Study", Hsin-Tsung Chen, Djamaladdin G. Musaev, Stephan Irle, and M. C. Lin, J. Phys. Chem. A, 111, 982-91 (2007).

101. "Computational studies on the kinetics and mechanisms for NH₃ reactions with ClOx (x = 0 - 4) radicals", Z. F. Xu and M. C. Lin, J. Phys. Chem. A, 111, 584-90 (2007).

100. "Quantum Chemical Study of the Dissociative Adsorption of OH and H₂O on Pristine and Defective Graphite (0001) Surfaces: Reaction Mechanisms and Kinetics", S. C. Xu, S. Irle, D. G. Musaev, and M. C. Lin, J. Phys. Chem. C, 111, 1355-65 (2007).

99. "A Computational Study on the Decomposition of NH₄ClO₄ : Comparison of the Gas-Phase and Condensed-Phase Results", R. S. Zhu and M. C. Lin, Chem. Phys. Lett., 431, 272-77 (2006).

98. "Experimental and theoretical investigation of rate coefficients of the reaction S (³P) + OCS in the temperature range 298-985 K", Chih-Wei Lu, Yu-Jong Wu, Yuan-Pern Lee, R. S. Zhu and M. C. Lin, J. Chem. Phys. 125, 164329/1-164329/10 (2006).

97. "A Computational Study on the Kinetics and Mechanism for the Unimolecular Decomposition of o-Nitrotoluene", S. C. Chen, S. C. Xu, E. Diau, and M. C. Lin, J. Phys. Chem. A, 110 (33), 10130 -10134, 2006

96. "Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Dissociative Adsorption of COx and NOx on the Graphite (0001) Surface", S. C. Xu, S. Irle,* D. G. Musaev, and M. C. Lin, J. Phys. Cehm. B, 110, 21135-44 (2006).

95. "Characterization of O₂-CeO₂ interactions using in-situ Raman spectroscopy and first-principles calculations", Y. M. Choi, Harry Abernathy, Hsin-Tsung Chen, M. C. Lin and Meilin Liu, ChemPhysChem, ChemPhysChem, 7, 1957-63 (2006).

94. "Experimental and Theoretical Studies of the Phenyl Radical Reaction with Propene", J. Park, G. J. Nam, I. V. Tokmakov, and M. C. Lin, J. Chem. Phys. A (2006), 110(28), 8729-8735.

93. "Kinetics for the reaction of phenyl radical with phenylacetylene and styrene", G. Nam, I. V. Tokmakov, J. Park and M. C. Lin, Proceedings of the Combustion Institute 31 (2007) 249?256.

92. "Theoretical study on the kinetics for OH reactions with CH₃OH and C₂H₅OH", Shucheng Xu and M.C. Lin, Proceedings of the Combustion Institute 31 (2007) 159-166.

91. "Oxygen reduction reactions in the SOFC cathode of Ag/CeO₂ ", Jeng-Han Wang, MeiLin Liu, M.C. Lin, Solid State Ionics (2006), 177(9-10), 939-947.

90. "Ab initio Analysis of Sulfur Tolerance of Ni, Cu, Ni-Cu Alloys for Solid Oxide Fuel Cells", Y. M. Choi, Charles Compson, M. C. Lin, and Meilin Liu, Journal of Alloys and Compounds 427 (2007) 25?29.

89. "The Mechanisms of the Reactions of W and W+ with H₂O: Computational Studies", D. G. Musaev, S. Xu, S. Irle and M. C. Lin, J. Phys. Chem. A. 110 (13), 4495 -4501, 2006.

88. "Theoretical Study on the Kinetics and Mechanism for the Reaction of FCO with NO", Kun Xu, Zhen-Feng Xu, M. C. Lin, J. Phys. Chem. A, J. Phys. Chem. A, 110, 6718-23 (2006).

87. "A mechanistic study for H₂S decomposition on Ni- and Cu-based anode surfaces in solid oxide fuel cells", Y. M. Choi, Charles Compson, M. C. Lin and Meilin Liu, Chem. Phys. Lett. (2006), 421(1-3), 179-183.

86. "Adsorption and Reactions of HN₃ on Si(100)-2 1: A Computational Study", Jeng-Han Wang, Fe Bacalzo-Gladden and M. C. Lin, Surf. Sci., (2006), 600(5), 1113-1124..

85. "Reactions of Hydrazoic Acid and Trimethyl Indium on TiO₂ Rutile (110) Surface: A Computational Study on the Formation of the First Monolayer InN", Jeng-Han Wang and M. C. Lin, J. Phys. Chem., B, (2006), 110(5), 2263-2270.

84. "Ab Initio Study of OH + CH₂O Reaction: The effect of OH--OCH₂ complex on the H-abstraction Kinetics", Shucheng Xu, R. S. Zhu and M. C. Lin, Int. J. Chem. Kinet. Volume 38, Issue 5 (2006) 322-326.

83. "Ab Initio Kinetics for the Unimolecular Reaction C₆H₅OH --> CO + C₅H₆", Z. F. Xu and M. C. Lin, J. Phys. Chem., A, (2006), 110(4), 1672-1677.

82. "Reactions of Trimethylindium on TiO₂ Nanoparticles: Experimental and Computational Study", Wang, Jeng-Han; Lin, M. C, J. Phys. Chem B. (2005), 109(44), 20858-20867.

81. "Experimental and Computational Studies of the Phenyl Radical Reaction with Propyne", Igor V. Tokmakov, Joonbum Park, Ming Chang Lin, ChemPhysChem Volume 6, Issue 10, 2075 - 2085, 2005.

80. "The Reaction of Phenyl Radical with Molecular Oxygen: A G2M Study of the Potential Energy Surface," Igor V. Tokmakov, Gap-Sue Kim, Vadim V. Kislov, Alexander M. Mebel and Ming C. Lin, J. Phys. Chem. A, 109 (27), 6114 - 6127, 2005.

79. "Water Clusters on Graphite: Methodology for Quantum Chemical A Priori Prediction of Reaction Rate Constants", S. Xu; S. Irle; D. G. Musaev; M. C. Lin, Journal of Physical Chemistry A (2005), 109(42), 9563-9572.

78. "Ab initio study of the oxidation of NCN by O₂", R. S. Zhu and M. C. Lin, International Journal of Chemical Kinetics (2005), 37(10), 593-598.

77. "Computational Study on the Mechanism and Rate Constant for the C₆H₅ + C₆H₅NO Reaction", Z. F. Xu and M. C. Lin, Journal of Physical Chemistry A (2005), 109(40), 9054-9060.

76. "Ab initio Studies of ClO_x Reactions: X. Prediction of the Rate Constants of ClO + NO₂ for the Forward and Reverse Processes ", R. S. Zhu and M. C. Lin, ChemPhysChem (2005), 6(8), 1514-1521.

75. "Ab Initio Kinetic Study on the Low Energy Paths of the HO + C₂H₄ Reaction", R. S. Zhu, J. Park, M. C. Lin, Chem. Phys. Letter, (2005), 408(1-3), 25-30.

74. "Experimental and theoretical studies of rate coefficients for the reaction O(³P) + CH₃OH at high temperatures", Chih-Wei Lu, Shen-Long Chou, Yuan-Pern Lee, Shucheng Xu, Z. F. Xu and M. C. Lin, J. Chem. Phys, (2005), 122(24), 244314/1-244314/11.

73. "Ab initio kinetics of the reaction of HCO with NO: Abstraction vs association/elimination mechanism", Z. F. Xu, C.-H. Hsu and M. C. Lin, J. Chem. Phys, (2005), 122(23), 234308/1-234308/11.

72. "Reaction Mechanism and Kinetics of the NCN + NO Reaction: Comparison of Theory and Experiment", Chih-Liang Huang, Shiang Yang Tseng, Tzu Yi Wang, Niann S. Wang, Z. F. Xu and M. C. Lin, J. Chem. Phys, (2005), 122(18), 184321/1-184321/9.

71. "Adsorption and Reaction of N₂H₄ on Si(100)-2 x 1: A Computational Study with Single- and Double-Dimer Cluster Models", Jeng-Han Wang and M. C. Lin, Surface Science, 579, 197-214 (2005).

70. "Reactions of Hydrazoic Acid on TiO₂ Nanoparticles: An Experimental and Computational Study", Jeng-Han Wang and M. C. Lin*, Ying-Chieh Sun, J. Phys. Chem. B. 109, 5133-42 (2005).

69. "A Computational Study on the Kinetics and Mechanism for the Unimolecular Decomposition of C₆H₅NO₂ and the Related C₆H₅ + NO₂ and C₆H₅O + NO Reactions ", Shucheng Xu and M.C. Lin, J. Phys. Chem. B (2005), 109(17), 8367-8373.

68. "Kinetics and Mechanisms for Reactions of HNO with CH₃ and C₆H₅ Studied by Quantum-chemical and Statistical-theory Calculations", Y. M. Choi and M. C. Lin, Int. J. Chem. Kinet. 39, 261-74 (2005).

66. "Experimental and theoretical investigations of rate coefficients of the reaction S(³P) + O₂ in the temperature range 298-878 K, Chih-Wei Lu, Yu-Jong Wu, Y. P. Lee, R. S. Zhu and M. C. Lin, J. Chem. Phys. 121, 8271 (2004).

66. "Ab initio Studies of ClO_x Reactions: X. Prediction of the Rate Constants of ClO + NO for the Forward and Reverse Processes ", R. S. Zhu and M. C. Lin, ChemPhysChem (2004), 5(12), 1864-1870.

65. "Low-Pressure OMCVD of InN on TiO₂ Nanoparticles", Jeng-Han Wang and M. C. Lin, ChemPhysChem, 5, 1615-18 (2004).

64. "Formation and Decomposition of Phenylvinylperoxy Radicals in the C₆H₅C₂H₂ + O₂ Reaction", Y. M. Choi, J. Park, Liming Wang, and M. C. Lin, ChemPhysChem Comm, 5, 1231 (2004).

63. Combined Quantum Chemical/RRKM-ME Computational Study of the Phenyl + Ethylene, Vinyl + Benzene, and H + Styrene Reactions", I. V. Tokmakov and M. C. Lin, J. Phys. Chem. A (2004), 108(45), 9697-9714 (Part of the special issue "Tomas Baer Festschrift").

62. Photodissociation of nitrosobenzene and decomposition of phenyl radical", Cheng-Ming Tzeng, Y. M. Choi, Cheng-Liang Huang, Chi-Kung Ni, Yuan T. Lee and M. C. Lin, J. Phys. Chem. A. 108(39), 7928-7935 (2004).

61. "Adsorption and reaction of C₂N₂ on Si(100)-2x1: A computational study with single- and double-dimer cluster models", Jeng-Han Wang and M. C. Lin, J. Phys. Chem. B. 108, 9189 (2004).

60. The Kinetics and Mechanism of the C₆H₅ + CH₃CHO Reaction: Experimental Measurement and Theoretical Prediction of the Reactivity Toward Four Molecular Sites", Y. M. Choi, J. Park and M. C. Lin, ChemPhysChem. 5, 661 (2004).

59. A Theoretical and Experimental Kinetic Study of Phenyl Radical Addition to Butadiene", Huzeifa Ismail, J. Park, Bryan M. Wonga, William H. Green, Jr., M. C. Lin, Proceedings of the Combustion Institute 30 (2005) 1049-1056.

58. "Computational Study on the Kinetics and Mechanisms for the Reactions of HCO with HONO and HNOH", Z. F. Xu and M. C. Lin, Int. J. Chem. Kinet., 36, 178 - 87 (2004).

57. "Ab Initio Studies of Alkyl Radical Reactions: Combination and Disproportionation Reactions of CH₃ with C₂H₅ and the Decomposition of Chemically Activated C₃H₈", R. S. Zhu, Z. F. Xu and M. C. Lin, J. Chem. Phys., 120, 6566 - 73 (2004).

56. "Thermal Decomposition of Ethanol. III. Kinetics and Mechanism for the CH₃ + C₂H₅OH Reaction", Z. F. Xu, J. Park and M. C. Lin, J. Chem. Phys., 120, 6593 - 99 (2004).

55. A Computational Study of the Kinetics and Mechanism for the Reaction of HCO with HNO, Z. F. XU, M. C. LIN, Int. J. Chem. Kinet., (2004), 36(4), 205-215.

54. Kinetics and Mechanisms for the Reactions of Phenyl Radical with Ketene and its Deuterated Isotopomer: An Experimental and Computational Study, Y. M. Choi and M. C. Lin, ChemPhysChem, (2004), 5(2), 225-232.

53. Experiments and Calculations on Rate Coefficients for Pyrolysis of SO₂ and the Reaction O + SO at High Temperatures, J. W. Lyu, Y. J. Wu, Y. P. Lee R. S. Zhu, M. C. Lin, J. Phys. Chem. (2003), 107(50), 11020-11029.

52. "Ab initio Study of the HO₂ + NO Reaction: Prediction of the Total Rate Constant and Product Branching Ratios for the Forward and Reverse Processes", R. S. Zhu and M. C. Lin, J. Chem. Phys. (2003), 119(20), 10667-10677.

51."Kinetics of Phenyl Radical Reactions with Propane, n-Butane, n-Hexane and n-Octane: Reactivity of C₆H₅ toward the Secondary C-H Bond of Alkanes" J. Park, Liming Wang and M. C. Lin, Int. J. Chem. Kinet. 2004, 36(1), 49-56

50. "Quantum Chemical/vRRKM Study on the Thermal Decomposition of Cyclopentadiene ", I. V. Tokmakov, L. V. Moskaleva, and M. C. Lin, Int. J. Chem. Kin. (2004), 36(3), 139-151.

49. "Ab Initio studies of ClOx reactions. IX. Combination and disproportionation reactions of ClO and s-ClO₃ radicals", Z. F. Xu and M. C. Lin, J. Chem. Phys., (2003), 119(17), 8897-8904.

48. H₂O-Catalyzed Formation of O₃ in the Self-Reaction of HO₂: A Computational Study on the Effect of n-H₂O (n = 1-3), R. S. Zhu and M. C. Lin, PhysChemComm, 6(13), 51, 2003.

47. Ab Initio Studies of ClOx Reactions. VIII. Isomerization and Decomposition of ClOO and Related Bimolecular Processes, R. S. Zhu and M. C. Lin, J. Chem. Phys. 119, 2075 (2003).

46. Ab Initio Sudies of ClOx Reactions: VII. Isomers of Cl₂O₃ and Their Roles in the ClO + OClO Reaction, R. S. Zhu and M. C. Lin, J. Chem. Phys., 118, 8645-55 (2003).

45. Ab Initio Sudies of ClOx Reactions: VI. Prediction of Total Rate Constant and Product Branching Probabilities for the HO₂ + ClO Reaction, Z. F. Xu, R. S. Zhu and M. C. Lin, J. Phys. Chem. A. 107, 3841-50 (2003).

44. Ab Initio Studies of ClOx Reactions: V. Evidence of a New Path in the Cl + ClOOCl Reaction, R. S. Zhu and M. C. Lin, J. Phys. Chem. A, 107, 3836 (2003).

42. Experimental and Computational Studies of the Kinetics and Mechanisms for C₆H₅ Reactions with Acetone-H₆ and D₆, Y. M. Choi, J. Park and M. C. Lin, J. Phys. Chem., A., 107(39), 7755-7761, 2003.

41. R. S. Zhu, M. C. Lin, Towards Reliable Prediction of Kinetics and Mechanisms for Elementary Reactions: Key Combustion Initiation Processes of Ammonium Perchlorate, in Energetic Materials, Part 2, Detonation and Combustion, P. Politzer and J. S. Murray, eds. chp. 11, pp. 373 - 443, Elsevier Science Pub., 2003.

40. Thermal Decomposition of Ethanol. II. Kinetics and Mechanism for the H + C₂H₅OH Reaction, J. Park, Z. F. Xu and M. C. Lin, J. Chem., Phys. 118 (22), 9990, 2003.

39. Reaction of Phenyl Radical with Acetylene: A Quantum Chemical Investigation of the Mechanism and Master Equation Analysis of the Kinetics, I. V. Tokmakov and M. C. Lin, J. Am. Chem. Soc., 125(37), 11397-11408, 2003.

38. Computational Study of the Kinetics and Mechanisms for the Reaction of H atoms with c-C₅H₆, L. V. Moskaleva and M. C. Lin, Proc. Combust. Inst., 29, 1319-27 (2002)

37. Kinetics and Mechanism for the CH₂O + NO₂ Reaction: A Computational Study, Z. F. Xu and M. C. Lin, Int. J. Chem. Kinet., Volume 35, Issue 5, 184-190, (2003).

36. Ab Initio Studies of ClOx Reactions: IV. Kinetics and Mechanism for the Self-Reaction of ClO Radicals, R. S. Zhu and M. C. Lin, J. Chem. Phys., 118, 4094-4106 (2003).

35. Ab Initio Studies of ClOx Reactions: III. Kinetics and Mechanism for the OH + OClO Reaction, Z. F. Xu, R. S. Zhu and M. C. Lin, J. Phys. Chem. A, 107, 1040-49 (2003).

34. Computational Study of the HCCO + NO Reaction: Ab Initio MO/vRRKM Calulcations of the Total Rate Constants and Product Branching Ratios, I. V. Tokmakov, L. V. Moskaleva, D. V. Paschenko and M. C. Lin, J. Phys. Chem., A, 107, 1066-76 (2003).

33. Thermal Decomposition of iso-Propanol: First-Principles Prediction of Total and Product-Branching Rate Constants, B. H. Bui, R. S. Zhu and M. C. Lin, J. Chem. Phys., 117, 11188-95 (2002).

32. Kinetics and Mechanism for the OH + C₆H₆ Reaction: A Detailed Analysis with First Principles Calculations, I. V. Tokmakov and M. C. Lin, J. Phys. Chem., A, 106, 11309-326 (2002).

31. Experimental and Theoretical Studies of Rate Coefficients of the Reaction O (³P) + HCl at High Temperatures, Chih-Chang Hsiao, Yuan-Pern Lee, N. S. Wang, J. H. Wang and M. C. Lin, J. Phys. Chem. A, 106, 10231-237 (2002).

30. Thermal Decomposition of Ethanol. 1. Ab Initio MO/RRKM Prediction of Rate Constant and Product Branching Ratios, J. Park, R. S. Zhu and M. C. Lin, J. Chem. Phys., 117, 3224-31 (2002).

29. Ab Initio Studies of ClOx Reactions: II. Unimolecular Decomposition of s-ClO₃ and the Bimolecular O + OClO Reaction, R. S. Zhu and M. C. Lin, J. Phys. Chem. A, 106, 8386-90 (2002).

28. Ab Initio Studies of ClOx Reactions: I. Kinetics and Mechanism for the OH + ClO Reaction, R. S. Zhu, Z. F. Xu and M. C. Lin, J. Chem. Phys., 116, 7452-60 (2002).

27. High Charge Flexibility of the Surface Dangling Bonds on the Si(111)-7x7 Surface and the NH3 Chemisorption: A DFT Study, X. Lu, X. Xu, N. Wang, Q. Zhang and M. C. Lin, Chem. Phys. Lett., 355, 365-71 (2002).

26. An Experimental and Computational Study of the Thermal Oxidation of C₆H₅NO by NO₂, J. Park, Y. M. Choi, I. V. Dyakov and M. C. Lin, J. Phys. Chem., A., 106, 2903-08 (2002).

25. Chemical Speciation and Dynamics in the Surface Combustion Zone of Energetic Materials, Thomas B. Brill, Merrill C. Beckstead, Joseph E. Flanagan, M. C. Lin, Thomas A. Litzinger, R. H. Woodward Waesche, Charles A. Wight, J. Propul. Power, 18, 824-34 (2002).

24. Ab Initio Study of the Catalytic Effect of H₂O on the Self- Reaction of HO₂, R. S. Zhu and M. C. Lin, Chem. Phys. Lett., 354, 217 (2002).

23. Reactions of Some [C,N,O]-Containing Molecules with Silicon Surfaces: Experimental and Theoretical Studies, Xin Lu and M.C. Lin, Int. Rev. Phys. Chem., 21, 137-84 (2002).

22. Formation and Decomposition of CH₂N and CH₂NO in the Combustion of RDX and HMX Studied by Quantum Chemical and Statistical Theory Calculations, D. Chakraborty and M. C. Lin, Proc. 5^th Intern. Symp. on Special Topics in Chemical Propulsion and Combustion of Energetic Materials, eds. K. K. Kuo and L. T. DeLuca, pp. 31-39, Begell House, London, 2002.

21. Thermal Decomposition of 2,2-bis(Difluoroamino) Propane Studied by FTIR Spectrometry and Quantum Chemical Calculations: The Primary Decomposition Kinetics and the Mechanism for the Decomposition of the (CH₃)₂CNF₂ Radical, J. Park, D. Chakraborty, S. Jamindar, W. S. Xia, M. C. Lin and C. Bedford, Thermochimica Acta, 384, 101-11 (2002).

20. Ab Initio Study of Ammonium Perchlorate Combustion Initiation Processes: Unimolecular Decomposition of Perchloric Acid and the Related OH + ClO₃ Reaction, R. S. Zhu and M. C. Lin, PhysChemComm, (2001), No. 25, pp. 1-5.

19. A Computational Study of the OH(OD) + CO Reactions: Effects of Pressure, Temperature, and Quantum-Mechanical Tunneling on Product Formation, R. S. Zhu, E. G. W. Diau, M. C. Lin and A. M. Mebel, J. Phys. Chem., A, 105, 11249-59 (2001).

18. The Self-Reaction of Hydroperoxy Radicals: Ab initio Characterization of Dimer Structures and Reaction Mechanisms, R. S. Zhu and M. C. Lin, PhysChemComm (2001), No. 23, pp1-6.

17. Does CH₃ Addition to C₆H₆ Occur as Reported?, J. Park and M. C. Lin, Int. J. Chem. Kinet., 33, 803-07 (2001).

16. Chemisorption and Decomposition of Thiophene and Furan on the Si(100)-2 x1 Surface: A Quantum Chemical Study, X. Lu, X. Xu, N. Wang, Q. Zhang, and M. C. Lin, J. Phys. Chem. B. 105, 10069-75 (2001).

15. Theoretical study of [4 + 2] cycloadditions of some 6- and 5-member ring aromatic compounds of the Si(001)-2 x1 surface: correlation between binding energy and resonance energy, X. Lu, M. C. Lin, N. Wang, and Q. Zhang, PhysChemComm (2001), No.13, pp. 1-3.

14. Adsorption of Methanol, Formaldehyde and Formic Acid on the Si(100)-2x1 Surface: A Computational Study, X. Lu, Q. Zhang and M. C. Lin, Phys. Chem. Chem. Phys. 3, 2156-61 (2001).

13. The CH + N₂ Association Reaction at Low Temperatures: Ab Initio MO/VRRKM-Theory Analysis of Temperature and Pressure Effects, L. V. Moskaleva and M. C. Lin, Z. Phys. Chem., 215, 1043-54 (2001).

12. Low-Energy Paths for the Unimolecular Decomposition of CH₃OH: A G2M/Statistical Theory Study, W. S. Xia, R. S. Zhu, M. C. Lin and A. M. Mebel, Faraday Discuss., 119, 191-205 (2001).

11. Kinetics and Mechanism for the H-for-X Exchange Process in the H + C₆H₅X (X = D, CH₃) Reactions: A Computational Study, I. V. Tokmakov and M. C. Lin, Int. J. Chem. Kinet., 33, 633-53 (2001).

10. A Computational Study of the Mechanism for Self-Assembly of N-Pyrrolyl Radicals on Si(100)-2x1, Hongbo Luo and M. C. Lin, Chem. Phys. Lett., 343, 219-24 (2001).

9. A Theoretical Study of HN₃ Reaction with the C(100)-2x1 Surface, Xin Lu, G. Fu, N. Wang, Q. Zhang and M. C. Lin, Chem. Phys. Lett., 343, 212-18 (2001).

8. Adsorption, Isomerzation, and Decomposition of HCN on Si (100)-2x1: A Computational Study with a Double-Dimer Cluster Model, F. Bacalzo-Gladden, X. Lu and M. C. Lin, J. Phys. Chem. B. 105, 4368-73 (2001).

7. The CH₃ + HO₂ Reaction: First Principles Prediction of its Rate Constants and Product Branching Probailities, R. S. Zhu and M. C. Lin, J. Phys. Chem. A., 105, 243-48 (2001).

6. Ab Initio Study of the CH₃ + O₂ Reaction: Kinetics, Mechanism and Product Branching Probabilities, R. S. Zhu, C.-C. Hsu and M. C. Lin, J. Chem. Phys. 115, 195-203 (2001).

5. Ab Initio MO/RRKM Study of Multichannel Rate Constants for the H + C₆H₅ Reaction and the Unimolecular Decomposition of Benzene, A. M. Mebel, M. C. Lin, D. Charkraborty, J. Park, S. H. Lin and Y. T. Lee, J. Chem. Phys., 114, 8421-35 (2001).

4. Computational Study on the Energetics of NCN Isomers and the Kinetics of the C + N₂ = N + CN Reaction, L. V. Moskaleva and M. C. Lin, J. Phys. Chem. A. 105, 4156-63 (2001).

3. A Multifacet Mechanism for the OH + HNO₃ Reaction: An Ab Initio MO/Statistical Theory Study, W. S. Xia and M. C. Lin, J. Chem. Phys., 114, 4522-4532 (2001).

2. Kinetics of Phenyl Radical Reactions with Ethane and Neopentane: Reactivity of C₆H₅ Toward the Primary C-H Bond of Alkanes, J. Park, S. Gheyas and M. C. Lin, Int. J. Chem. Kinet., 33, 64-69 (2001).

1. Silicon Carbon Nitride: A New Wideband Gap Material, L. C. Chen, K. H. Chen, J.-J. Wu, D. M. Bhusari and M. C. Lin, in Silicon Based Materials and Devices, H. S. Nalwa, ed., Chap. 2, Vol. 1, pp. 73-125, Academic Press, N. Y., 2001.