6 citations · 9 across the 5 of their papers we have counts for
5 papers
Finite temperature effects on the structural stability of Si-doped HfO using first-principles calculations
Yosuke Harashima, Hiroaki Koga, Zeyuan Ni +9
The structural stabilities of the monoclinic and tetragonal phases of Si-doped HfO at finite temperatures were analyzed using a computational scheme to assess the effects of…
Role of disorder and fluctuation on charge migration dynamics in molecular aggregate with quantum mechanical network
Takehiro Yonehara
We examine the effect of structural disorder and dynamical lattice fluctuation on charge migration dynamics starting from a birth of local exciton in a quantum network of molecular…
Stereo-specific internally entangled roaming mechanism in the reaction of unstable B5 cluster with H
Takehiro Yonehara, Takahito Nakajima, Hikaru Kobayashi +2
A new type of, called stereo-specific entangled, roaming mechanism is presented in the reaction of structurally unstable B5 cluster with the hydrogen atom, by using the direct ab i…
Electron dynamics method using a locally projected group diabatic Fock matrix for molecules and aggregates
Takehiro Yonehara, Takahito Nakajima
We propose a method using reduced size of Hilbert space to describe an electron dynamics in molecule and aggregate based on our previous theoretical scheme [ T. Yonehara and T. Nak…
A quantum dynamics method for excited electrons in molecular aggregate system using a group diabatic Fock matrix
Takehiro Yonehara, Takahito Nakajima
We introduce a practical calculation scheme for the description of excited electron dynamics in molecular aggregated systems within a locally group diabatic Fock representation. Th…