62 citations · 206 across the 6 of their papers we have counts for
6 papers
Reproducing Reaction Route Map on the Shape Space from its Quotient by Complete Nuclear Permutation-Inversion group
Hiroshi Teramoto, Takuya Saito, Masamitsu Aoki +4
This study develops an algorithm to reproduce reaction route maps (RRMs) in shape space from the outputs of potential search algorithms. To demonstrate this, GRRM is utilized as a…
Lithiation of Silicon Anode based on Soft X-ray Emission Spectroscopy: A Theoretical Study
Andrey Lyalin, Vladimir G. Kuznetsov, Akira Nakayama +5
Due to its exceptional lithium storage capacity silicon is considered as a promising candidate for anode material in lithium-ion batteries (LIBs). In the present work we demonstrat…
Quantum-to-Classical Transition of Proton-Transfer in Electrocatalytic Oxygen Reduction
Ken Sakaushi, Andrey Lyalin, Tetsuya Taketsugu +1
The four-electron oxygen reduction reaction on Pt catalyst in alkaline solution undergoes proton transfer via tunneling mechanism. The hydrogen/deuterium kinetic isotopic rate cons…
Optical readout of hydrogen storage in films of Au and Pd
Yoshiaki Nishijima, Shogo Shimizu, Keisuke Kurihara +10
For hydrogen sensor and storage applications, films of Au and Pd were (i) co-sputtered at different rates or (ii) deposited in a sequential layer-by-layer fashion on a cover glass.…
A computational investigation of H2 adsorption and dissociation on Au nanoparticles supported on TiO2 surface
Andrey Lyalin, Tetsuya Taketsugu
The specific role played by small gold nanoparticles supported on the rutile TiO2(110) surface in the processes of adsorption and dissociation of H2 is discussed. It is demonstrate…
Adsorption of Ethylene on Neutral, Anionic and Cationic Gold Clusters
Andrey Lyalin, Tetsuya Taketsugu
The adsorption of ethylene molecule on neutral, anionic and cationic gold clusters consisting of up to 10 atoms has been investigated using density-functional theory. It is demonst…