Kaito Takahashi
Theoretical Reaction Dynamics Lab
Publications
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A
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.
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.
C
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.
Dabsamut, K, Takahashi K.
2024.
Controlling C–C coupling reactivity through pore shape engineering of B-doped graphyne family
.
Carbon. 218:118672.
D
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.
E
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.
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.
F
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.
G
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.
H
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.
Yin, C, Takahashi K.
2017.
How does substitution affect the unimolecular reaction rates of Criegee intermediates?
Physical Chemistry Chemical Physics. 19:12075-12084.
I
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.
L
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.
M
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.
N
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.
O
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.
P
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.
Q
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.
R
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.
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.
S
Son, DN, Takahashi K.
2012.
Selectivity of Palladium-Cobalt Surface Alloy towards Oxygen Reduction Reaction
.
Journal of Physical Chemistry C. 116:6200-6207.
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.
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.
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.
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Recent Publications
Controlling C–C coupling reactivity through pore shape engineering of B-doped graphyne family
“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
Understanding the interaction between transition metal doping and ligand atoms of ZnS and ZnO monolayers to promote CO2 reduction reaction
Vibrational Spectrum of a 1D Oscillator: The Quantum, the Wigner, and the Classical Ways
Synergic Cooperation of Ni, Mn and N-vacancy in Graphitic Carbon Nitride Sheets for Boosting Carbon Dioxide Electrochemical Reduction to Ethanol
PEG-stabilized coaxial stacking of two-dimensional covalent organic frameworks for enhanced photocatalytic hydrogen evolution
more