Canonical-ensemble extended Lagrangian Born-Oppenheimer molecular dynamics for the linear scaling density functional theory

Autor: Hirakawa, Teruo, Suzuki, Teppei, Bowler, David R., Miyazaki, Tsuyoshi

We discuss the development and implementation of a constant temperature (NVT) molecular dynamics scheme that combines the Nos\'e-Hoover chain thermostat with the extended Lagrangian Born-Oppenheimer molecular dynamics (BOMD) scheme, using a linear sc

Externí odkaz: http://arxiv.org/abs/1705.01448

First-Principles Molecular Dynamics Analysis of Ligand-Free Suzuki−Miyaura Cross-Coupling in Water Solvent: Oxidative Addition Step

Autor: Hirakawa, Teruo, Uramoto, Yuta, Mimura, Daisuke, Takeda, Atsuya, Yanagisawa, Susumu, Inagaki, Kouji, Morikawa, Yoshitada

Publikováno v: The Journal of Physical Chemistry B. 121(1):164-173

We investigated the oxidative addition of PhX (X = Cl, Br) to a single Pd(0) atom or a PdX− complex in water using first-principles molecular dynamics simulations, with solvent H2O molecules explicitly included in the calculation models, to clarify

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=jairo_______::2a382b0a5a3bcd387ee8f3c871c77dea
https://repo.qst.go.jp/records/47968

First-Principles Molecular Dynamics Analysis of Ligand-Free Suzuki–Miyaura Cross-Coupling in Water: Transmetalation and Reductive Elimination

Autor: Hirakawa, Teruo, Uramoto, Yuta, Yanagisawa, Susumu, Ikeda, Takashi, Inagaki, Kouji, Morikawa, Yoshitada

Publikováno v: The Journal of Physical Chemistry - Part C; 20240101, Issue: Preprints

Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs.

Autor: Hirakawa T; Department of Precision Engineering, Graduate School of Engineering, Osaka University, Suita, Osaka, Japan.; Institut des Sciences Moléculaires (ISM), Université Bordeaux, Talence Cedex, France., Bowler DR; Department of Physics & Astronomy, University College London (UCL), London, United Kingdom.; London Centre for Nanotechnology, UCL, London, United Kingdom.; International Centre for Materials Nanoarchitechtonics (WPI-MANA), National Institute for Materials Science (NIMS), Tsukuba, Ibaraki, Japan., Miyazaki T; International Centre for Materials Nanoarchitechtonics (WPI-MANA), National Institute for Materials Science (NIMS), Tsukuba, Ibaraki, Japan., Morikawa Y; Department of Precision Engineering, Graduate School of Engineering, Osaka University, Suita, Osaka, Japan.; Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyoto, Japan.; Research Center for Ultra-Precision Science and Technology, Graduate School of Engineering, Osaka University, Suita, Osaka, Japan., Truflandier LA; Department of Precision Engineering, Graduate School of Engineering, Osaka University, Suita, Osaka, Japan.; Institut des Sciences Moléculaires (ISM), Université Bordeaux, Talence Cedex, France.

Publikováno v: Journal of computational chemistry [J Comput Chem] 2020 Aug 15; Vol. 41 (22), pp. 1973-1984. Date of Electronic Publication: 2020 Jun 26.