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pro vyhledávání: '"Yuta Uramoto"'
Autor:
Yuta Uramoto, Susumu Yanagisawa, Kouji Inagaki, Takashi Ikeda, Teruo Hirakawa, Yoshitada Morikawa
Publikováno v:
The Journal of Physical Chemistry C. 121:19904-19914
We investigated the transmetalation step of the Suzuki–Miyaura cross coupling reaction (SMR) catalyzed by ligand-free Pd atom or Pd-X– (X = Cl or Br) using first-principles molecular dynamics simulations with an explicit solvent model. When start
Autor:
Daisuke Mimura, Kouji Inagaki, Takashi Ikeda, Yuta Uramoto, Teruo Hirakawa, Susumu Yanagisawa, Yoshitada Morikawa, Atsuya Takeda
Publikováno v:
The Journal of Physical Chemistry B. 121:164-173
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
Autor:
Teruo Hirakawa, Yuta Uramoto, Daisuke Mimura, Atsuya Takeda, Susumu Yanagisawa, Takashi Ikeda, Kouji Inagaki, Yoshitada Morikawa
Publikováno v:
Journal of Physical Chemistry B; Jan2017, Vol. 121 Issue 1, p164-173, 10p