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.
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
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J. Phys. Chem. A.. 119:10887-10892.
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.
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.
T
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.
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.
U
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.
W
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.
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.
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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
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