Dabsamut, K, Takahashi K.? 2024.??Controlling C?C coupling reactivity through pore shape engineering of B-doped graphyne family. Carbon. 218:118672.

Mano, P, Namuangruk S, Takahashi K.? 2023.???Origin of strong CO binding and low C-C coupling barrier for ethanol synthesis on non-metal doped graphyne: Bond order conservation and flexible orbital hybridization. Journal of Physical Chemistry C. 127:7683?7694.

Roongcharoen, T, Mano P, Jitwatanasirikul T, Sikam P, Butburee T, Takahashi* K, Namuangruk* S.? 2022.??Synergic Cooperation of Ni, Mn and N-vacancy in Graphitic Carbon Nitride Sheets for Boosting Carbon Dioxide Electrochemical Reduction to Ethanol. Applied Surface Science . 595:153527.

Sikam, P, Jitwatanasirikul T, Roongcharoen T, Yodsin N, Meeprasert J, Takahashi* K, Namuangruk* S.? 2022.??Understanding the interaction between transition metal doping and ligand atoms of ZnS and ZnO monolayers to promote CO2 reduction reaction. Phys. Chem. Chem. Phys. . 24:12909-12921.

Tan, J, Takahashi K.? 2022.??Vibrational Spectrum of a 1D Oscillator: The Quantum, the Wigner, and the Classical Ways. ? Journal of Chinese Chemical Society. 70:495-510.

Punyain, W, Takahashi K.? 2021.??Evaluation of Ar tagging toward the vibrational spectra and zero point energy of X-HOH, X-DOH, and X-HOD, for X=F, Cl, Br. Physical Chemistry Chemical Physics. 23:9492-9499.

Zhou, T, Wang L, Huang X, Unruangsri J, Wang R, Yang Q, Wang C, Takahashi K, Xu H, Guo J.? 2021.??PEG-stabilized coaxial stacking of two-dimensional covalent organic frameworks for enhanced photocatalytic hydrogen evolution. Nature Communications. 12:3934.

Kuo, M-T, Takahashi K, Lin JJ-M.? 2020.??Reactions of Criegee Intermediates are Enhanced by Hydrogen-atom Relay Through Molecular Design. ChemPhysChem. 21:2056-2059.

Takahashi, K.? 2020.??Theoretical Study on the Direction of the Vibrational Transition Dipole Moment of XH Stretching Vibration in HXD. Chinese Journal of Chemical Physics. 33:13-22.

Yoshida, D, Takahashi K.? 2019.??Odd-Even Reactivity Variation due to Dynamical Effects around the Roaming Saddle Point of the Reaction Between Cn- Chain (n =2-8) and H2. Journal of Physical Chemistry A. 123:5300-5308.

Chao, W, Yin C, Li Y-L, Takahashi K, Lin JJ-M.? 2019.??Synergy of water and ammonia hydrogen bonding in a gas-phase reaction. Journal of Physical Chemistry A. 123:1337-1342.

Chao, W, Lin Y-H, Yin C, Lin W-H, Takahashi K, Lin JJ-M.? 2019.??Temperature and Isotope Effects in the Reaction of CH3CHOO with methanol. Physical Chemistry Chemical Physics. 21:13633-13640.

Li, Y-L, Lin Y-H, Chiang C-Y, Yin C, Chang Y-P, Takahashi K, Lin JJ-M.? 2019.??Temperature-dependent Rate Coefficients for the Reaction of CH3SH with Simplest Criegee intermediates. Journal of Physical Chemistry A. 123:4096-4103.

Chao, W, Lin JJ-M, Takahashi K, Tomas A, Yu L, Kajii Y, Batut S, Schoemaecker C, Fittschen C.? 2019.??Water Vapor Does Not Catalyze the Reaction between Methanol and OH Radicals. Angewandte Chemie International Edition. 58:5013-5017.

Yin, C, Takahashi K.? 2018.??Effect of unsaturated substituents in the reaction of Criegee intermediates with water vapor. Physical Chemistry Chemical Physics . 20:20217-20227.

Yin, C, Takahashi K.? 2018.??How big is the substituent dependence of the solar photolysis rate of Criegee intermediates? Physical Chemistry Chemical Physics. 20:16247-16255.

Lin, Y-H, Takahashi K, Lin JJ-M.? 2018.??The reactivity of Criegee intermediates towards carbon dioxide. Journal of Physical Chemistry Letters. 9:184-188.

Yin, C, Takahashi K.? 2017.??How does substitution affect the unimolecular reaction rates of Criegee intermediates? Physical Chemistry Chemical Physics. 19:12075-12084.

Smith, MC, Chao W, Kumar M, Francisco JS, Takahashi K, Lin JJ-M.? 2017.??Temperature-Dependent Rate Coefficients for the Reaction of CH2OO with Hydrogen Sulfide. Journal of Physical Chemistry A. 121:938-945.

Chang, Y-P, Chun-Hung Chang, Takahashi K, Lin JJ-M.? 2016.??Absolute UV absorption cross sections of dimethyl substituted Criegee intermediate (CH3)2COO. Chemical Physics Letters.  653:155-160.

Lin, L-C, Chao W, Smith M, Lin JJ-M, Takahashi K.? 2016.??Competition between water monomer and dimer in the reaction with H2COO and CH3CHOO. Physical Chemistry Chemical Physics. 18:4557-4568.

Lin, L-C, Chao W, Chun-Hung Chang, Takahashi K, Lin JJ-M.? 2016.??Temperature dependence of the reaction of anti-CH3CHOO with water vapor. Physical Chemistry Chemical Physics. 18:28189-28197.

Punyain, K, Takahashi* K.? 2016.??Theoretical analysis on vibrational and photodetachment spectra of X-H2O, X=F, Cl, Br. Physical Chemistry Chemical Physics. 18:26970-26979.

Smith, MC, Chao W, Takahashi K, Boering KA, Lin JJ-M.? 2016.??Unimolecular Decomposition Rate of the Criegee Intermediate (CH3)2COO Measured Directly with UV Absorption Spectroscopy. Journal of Physical Chemistry A. 120:4789-4798.

Lin, L-C, Takahashi K.? 2016.???Will (CH3)2COO survive humidity? Journal of Chinese Chemical Society. 63:472-479.

Li, J-W, Morita M, Takahashi* K, Kuo* J-L.? 2015.??Features in Vibrational Spectra Induced by Ar-tagging for H3O+Arm m=0-3. J. Phys. Chem. A.. 119:10887-10892.

Ogata, Y, Kawashima Y, Takahashi K, Tachikawa M.? 2015.??Is the structure of hydroxide dihydrate OH-(H2O)2? : An ab initio path integral molecular dynamics study Theoretical Chemistry Accounts. 134:1587.

Matsuda, Y, Endo T, Mikami N, Fujii A, Morita M, Takahashi K.? 2015.??The large variation in acidity of diethylether cation induced by internal rotation around a single covalent bond.  Journal of Physical Chemistry A. 119:4885-4890.

Hirokazu Takahashi, Takahashi K, Satoshi Yabushita.? 2015.??A New Interpretation of Semiclassical Transition Moments through Wavefunction Expansion of Dipole Moment Function with Application to the OH Stretching Spectra of Simple Acids and Alcohols. Journal of Physical Chemistry A. 119:4834-4845.

Xu, Y, Tzeng SY, Shivatare V, Takahashi K, Zhang B, Tzeng WB.? 2015.??Quantification of all four rotamers of m-methoxystyrene studied by resonant two-photon ionization and mass analyzed threshold ionization spectroscopy. Journal of Chemical Physics. 142:124314.

Ogata, Y, Kawashima Y, Takahashi K, Tachikawa M.? 2015.??Theoretical vibrational spectra of OH?(H2O)2: Effect of quantum distribution and vibrational coupling. Phys. Chem. Chem. Phys. 17:25505-25515.

Mica C. Smith, Wei-Lun Ting, Chun-Hung Chang, Takahashi K, Kristie A. Boering, Lin JJ-M.? 2014.??UV Absorption Spectrum of the C2 Criegee Intermediate CH3CHOO. Journal of Chemical Physics. 141:,074302.

Morita, M, Hirokazu Takahashi, Satoshi Yabushita, Takahashi K.? 2014.??Why does the IR Spectra of Hydroxide Stretching Vibration weaken with increase in hydration? Physical Chemistry Chemical Physics. 16:23143-23149.

Morita, M, Takahashi K.? 2013.??Multidimensional local mode calculations for the vibrational spectra of OH-(H2O)2 and OH-(H2O)2?Ar. Physical Chemistry Chemical Physics. 15:14973-14985.

Morita, M, Takahashi K.? 2013.??Multidimensional OH local mode calculations for OH-(H2O)3 ~ Importance of intermode anharmonicity ~. Physical Chemistry Chemical Physics . 15:114-124.

Takahashi, K, Hayes MY, Skodje RT.? 2013.??A study of resonance progressions in the F+HCl?Cl+HF reaction: A lifetime matrix analysis of pre-reactive and post-reactive collision complexes. Journal of Chemical Physics. 138:024309.

Kambara, O, Takahashi K, Hayashi M, Kuo J-L.? 2012.??Assessment of density functional theory to calculate the phase transition pressure of ice at 0K. Physical Chemistry Chemical Physics. 14:11484-11490.

Son, DN, Takahashi K.? 2012.??Selectivity of Palladium-Cobalt Surface Alloy towards Oxygen Reduction Reaction. Journal of Physical Chemistry C. 116:6200-6207.

Morita, M, Takahashi K.? 2012.??Theoretical Study on the OH Vibrational Spectra of OH-(H2O)3 and OH-(H2O)4. Physical Chemistry Chemical Physics . 14:2797-2808.

Kramer, ZC, Takahashi K, Vaida V, Skodje RT.? 2012.??Will Water Act as a Photo-Catalyst for Cluster Phase Chemical Reactions? Vibrational Overtone Induced Dehydration of Methanediol Journal of Chemical Physics. 136:164302.

Hui-Yi Chen, Yu-Lung Cheng, Takahashi K.? 2011.??Theoretical Calculation of the OH Vibrational Overtone Spectra of 1-5 Pentanediol and 1-6 Hexanediol. Journal of Physical Chemistry A. 115:14315.

Yu-Lung Cheng, Hui-Yi Chen, Takahashi K.? 2011.??Theoretical Calculation of the OH Vibrational Overtone Spectra of 1-n Alkane Diols (n=2-4): Origin of Disappearing Hydrogen Bonded OH Peak. Journal of Physical Chemistry A . 115:5641-5653.

Takahashi, K, Plath K, Axson J, Nelson G, Skodje RT, Vaida V.? 2010.??Dynamics and Spectroscopy of Vibrational Overtone Excited Glyxoylic Acid and 2,2-Dihydroxyacetic Acid in the Gas-Phase.  The Journal of Chemical Physics. 132:094305.

Axson, JL, Takahash K, Haan DDO, Vaida V.? 2010.??Gas Phase water mediated equilibrium between methylglyoxal and its geminal diol. Proceedings of National Academy of Science. 107:6687-6692.

Takahashi, K.? 2010.??Theoretical Study on the Effect of Intramolecular Hydrogen Bonding on OH Stretching Overtone Decay Lifetime of Ethylene Glycol, 1-3 Propanediol, and 1-4 Butanediol. Physical Chemistry Chemical Physics. 12:13950-13961.