286 citations · 350 across the 4 of their papers we have counts for
4 papers
Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs
Teruo Hirakawa, David R. Bowler, Tsuyoshi Miyazaki +2
Aquation free energy profiles of neutral cisplatin and cationic monofunctional derivatives, including triaminochloroplatinum(II) and cis-diammine(pyridine)chloroplatinum(II), were…
Self-consistent van der Waals density functional study of benzene adsorption on Si(100)
Yuji Hamamoto, Ikutaro Hamada, Kouji Inagaki +1
The adsorption of benzene on the Si(100) surface is studied theoretically using the self-consistent van der Waals density functional (vdW-DF) method. The adsorption energies of two…
Spin- and energy-dependent tunneling through a single molecule with intramolecular spatial resolution
Jens Brede, Nicolae Atodiresei, Stefan Kuck +6
We investigate the spin- and energy dependent tunneling through a single organic molecule (CoPc) adsorbed on a ferromagnetic Fe thin film, spatially resolved by low-temperature spi…
First-principles and semi-empirical van der Waals study of thymine on Cu(110) surface
V. Caciuc, N. Atodiresei, P. Lazic +2
In this study we investigated by means of density functional theory calculations the adsorption geometry and bonding mechanism of a single thymine (CHNO) molecule o…