Jürg Hutter, Paolo Carloni, et al.
JACS
Carboplatin is a platinum-based drug in common clinical use. Here we present the first ab initio calculation of its molecular properties, namely structural, electronic and vibrational. Comparison of the calculated molecular structure with experimental data taken in the solid phase shows quite good agreement. Comparison of our results on its parent complex, cisplatin, is particularly instructive. Unlike the chlorine ligands in cisplatin, the substituting dicarboxylate strongly participates in the chemically active orbitals. © 1995.
Jürg Hutter, Paolo Carloni, et al.
JACS
Paolo Carloni, Wanda Andreoni, et al.
Physical Review Letters
Wanda Andreoni, Paolo Giannozzi, et al.
Physical Review Letters
Giovanni Onida, Wanda Andreoni, et al.
Chemical Physics Letters