29 citations · 130 across the 13 of their papers we have counts for
13 papers
Single-electron quantum dynamics in high-harmonic generation spectrum from LiH molecule: analysis of potential energy surfaces for electrons constructed from a model of localized Gaussian wave packets with valence-bond spin-coupling
Koji Ando
High-harmonic generation (HHG) spectrum from a LiH molecule induced by an intense laser pulse is computed and analyzed with potential energy surfaces for electron motion (ePES) con…
Potential energy surfaces for electron dynamics modeled by floating and breathing Gaussian wave packets with valence-bond spin-coupling: An analysis of high-harmonic generation spectrum
Koji Ando
A model of localized electron wave packets (EWPs), floating and breathing Gaussians with non-orthogonal valence-bond spin-coupling, is applied to compute the high-harmonic generati…
Localized electron wave packet description of chemical bond and excitation: Floating and breathing Gaussian with valence-bond coupling
Koji Ando
A model of localized electron wave packets (WPs) with variable position and width (floating and breathing) that are spin-coupled as per the valence-bond theory is presented. It pro…
FMO3-LCMO study of electron transfer coupling matrix element and pathway: Application to hole transfer between two triptophanes through cis- and trans-polyproline-linker systems
Hirotaka Kitoh-Nishioka, Koji Ando
The linear-combination of fragment molecular orbitals with three-body correction (FMO3-LCMO) is examined for electron transfer (ET) coupling matrix elements and ET pathway analysis…
Charge-Transfer Matrix Elements by FMO-LCMO Approach: Hole Transfer in DNA with Parameter Tuned Range-Separated DFT
Hirotaka Kitoh-Nishioka, Koji Ando
A scheme for computing charge-transfer matrix elements with the linear combination of fragment molecular orbitals and the 'nonempirically tuned range-separated' density functional…
Electron transfer pathway analysis in bacterial photosynthetic reaction center
Hirotaka Kitoh-Nishioka, Koji Ando
A new computational scheme to analyze electron transfer (ET) pathways in large biomolecules is presented with applications to ETs in bacterial photosynthetic reaction center. It co…