46 citations · 55 across the 3 of their papers we have counts for
7 papers
Jahn-Teller effect in cubic fullerides AC
Zhishuo Huang, Munirah D. Albaqami, Tohru Sato +2
Compared to isolated C ions, characterized by a threedimensional equipotential trough at the bottom of the lowest adiabatic potential energy surface (APES), the Jahn-Te…
Role of Catalyst Support and Regioselectivity of Molecular Adsorption on a Metal Oxide Surface: NO Reduction on Cu/γ-alumina
Wataru Ota, Yasuro Kojima, Saburo Hosokawa +3
The role of catalyst support and regioselectivity of molecular adsorption on a metal oxide surface is investigated for the NO reduction on a Cu/γ-alumina heterogeneous catalyst. Fo…
Origin of Aggregation-Induced Enhanced Emission: A Role of Pseudo-Degenerate Electronic States of Excimers Formed in Aggregation Phases
Wataru Ota, Ken Takahashi, Kenji Higashiguchi +2
Origin of aggregation-induced enhanced emission (AIEE) is investigated considering cyano-substituted 1,2-bis(pyridylphenyl)ethene (CNPPE) as an example. On the basis of ONIOM calcu…
Model Building of Metal Oxide Surfaces and Vibronic Coupling Density as a Reactivity Index: Regioselectivity of CO Adsorption on Ag-loaded GaO
Yasuro Kojima, Wataru Ota, Kentaro Teramura +3
The step-by-step hydrogen-terminated (SSHT) model is proposed as a model for the surfaces of metal oxides. Using this model, it is found that the vibronic coupling density (VCD) ca…
Quadratic Jahn-Teller effect of fullerene anions
Dan Liu, Yasuyuki Niwa, Naoya Iwahara +2
The quadratic Jahn-Teller effect of C ( 1-5) is investigated from the first principles. Employing the density functional theory calculations with hybrid functional,…
Vibronic coupling in C anion revisited: Precise derivations from photoelectron spectra and DFT calculations
Naoya Iwahara, Tohru Sato, Kazuyoshi Tanaka +1
The vibronic coupling constants of C are derived from the photoelectron spectrum measured by Wang {\it et al}. [X. B. Wang, H. K. Woo, and L. S. Wang, J. Chem. Phys., {\bf…