46 citations · 85 across the 8 of their papers we have counts for
8 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…
Mechanisms of localization in isotope-substituted dynamical Jahn-Teller systems
Naoya Iwahara, Tohru Sato, Kazuyoshi Tanaka +1
The mechanisms of localization of Jahn-Teller deformations and vibronic wavefunctions in isotope substituted dynamical Jahn-Teller systems are elucidated. It is found that the loca…
Critical Reinvestigation on Vibronic Couplings in Picene from View of Vibronic Coupling Density Analysis
Tohru Sato, Naoya Iwahara, Kazuyoshi Tanaka
Vibronic coupling constants in the monoanionic, trianionic, and excited states of picene are evaluated from the total energy gradients using the density functional theory. Employin…