Kaito Takahashi
Theoretical Reaction Dynamics Lab
Publications
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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.
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.
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.
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.
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.
M
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.
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.
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.
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.
H
Yin, C, Takahashi K.
2017.
How does substitution affect the unimolecular reaction rates of Criegee intermediates?
Physical Chemistry Chemical Physics. 19:12075-12084.
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.
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.
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.
E
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.
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.
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.
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.
A
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.
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.
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Recent Publications
“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
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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
PEG-stabilized coaxial stacking of two-dimensional covalent organic frameworks for enhanced photocatalytic hydrogen evolution
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
more