Hiroto Tachikawa

TL;DR: Direct molecular orbital-molecular dynamics (MO-MD) calculation was applied to diffusion processes of the Li atom on a model surface of amorphous carbon and compared with the diffusion mechanism of Li+ ion, which shows that theLi atom vibrates around the initial position below 250 K, and it moves above 300 K.

TL;DR: In this paper, the ionization dynamics of the water clusters (H 2 O) n (n = 3-6) have been investigated by means of the full-dimensional direct ab initio trajectory method.

TL;DR: The Diffusion processes of the Li+ ion on a model surface of amorphous carbon (Li+C96H24 system) have been investigated by means of the direct molecular orbital (MO) dynamics method at the semiempirical AM1 level and the diffusion pathway was discussed on the basis of theoretical results.

TL;DR: Mechanistic study of transmetalation revealed a heretofore unknown process, namely, formation of a highly electrophilic [Pd(Ar)(D-t-BPF)]+ before trans metalation with 2a, and theoretical study by density functional theory (DFT) calculation showed that transMetalation between [Ar−Pd]+ and 2a via an SE2′ (open) transition state is a slightly lower energy process than an SE1′ (closed) process

TL;DR: In this paper, a direct molecular orbital−molecular dynamics (MO-MD) method has been applied to diffusion processes of the Li+ ion on a fluorinated graphene surface, and the total energy and energy gradient on the full dimensional potential energy surface were calculated at each time step in the trajectory calculation.