Tsuyoshi Miyazaki

TL;DR: Migrationenhanced epitaxy (MEE) is shown to be promising as a nonenergetic epitaxial growth method of cubic BN (cBN) for the first time, by examining the deposition of N (B) atoms on the B (N) surface of cBN(001) with ab initio calculation as discussed by the authors.

TL;DR: Aquation free energy profiles of neutral cisplatin and cationic monofunctional derivatives, including triaminochloroplatinum(II) and cis-diammine(pyridine) chloroplatinum (II), were computed using state-of-the-art thermodynamic integration, for which temperature and solvent were accounted for explicitly using density functional theory based canonical molecular dynamics (DFT-MD) as mentioned in this paper.

TL;DR: Niklasson et al. as mentioned in this paper showed that efficient and robust O(N) FPMD simulations are now possible by the combination of the extended Lagrangian Born-Oppenheimer molecular dynamics method, which was recently proposed by Niklasson and others as an O(n) technique.

TL;DR: In this article, the authors discuss the development and implementation of a constant temperature (NVT) molecular dynamics scheme that combines the Nose-Hoover chain thermostat with the extended Lagrangian Born-Oppenheimer molecular dynamics (BOMD) scheme, using a linear scaling density functional theory (DFT) approach.

TL;DR: The recent studies on DNA systems and nano‐structured Ge 3D islands on Si(001) and for the latter system, the author has succeeded in employing DFT structure optimization on the systems containing more than 20,000 atoms.