The climbing image nudged elastic band method (CI-NEB) is used to identify reaction
coordinates and to find saddle points representing transition states of reactions. It can make …

The application of density functional theory (DFT) methods in catalysis has been fast
growing in the last decades thanks to both the availability of more powerful high computing …

Platinum (II) compounds, such as cis-[Pt (NH 3) 2 Cl 2](cisplatin) are well known for their use
as anticancer drugs. The antitumor activity of platinum drugs is attributed to their ability to …

Density functional theory calculations are carried out to investigate the interaction between
the Nedaplatin anticancer drug and the bare and Li, Na encapsulated all-boron B 40 …

To achieve potent yet specific antitum agents, a series of palladium (II) complexes (C1–C6)
employing the carrier ligand 2-aminomethylbenzimidazole with DNA intercalating property …

Cisplatin is a widely used anti-cancer drug which inhibits the replication and polymerization
of DNA molecule while showing some side effects and drug resistance. For this reason, to …

Platinum compounds cytotoxicity is strictly related to their ability to be converted into active
mono-and di-aquated species and consequently to the replacement of labile ligands by …

The present study describes an alternative and computationally cost-effective theoretical
approach to explore the interaction of nucleobases with different semiconducting chiral …

Two-component PtII–BODIPY dyes were recently proposed as potential multitarget agents
able to conjugate the photobased photodynamic therapy (PDT) treatment with the classical …

RuII− PtII complexes are a class of bioactive molecules of interest as anticancer agents that
combine a light‐absorbing chromophore with a cisplatin‐like unit. The results of a DFT and …