Kaito Takahashi
Theoretical Reaction Dynamics Lab
Publications
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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.
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.
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.
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.
S
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.
T
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.
W
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.
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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
Synergic Cooperation of Ni, Mn and N-vacancy in Graphitic Carbon Nitride Sheets for Boosting Carbon Dioxide Electrochemical Reduction to Ethanol
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
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