Effective Nuclear Charges for the First- through Third-Row Transition Metal Elements in Spin−Orbit Calculations

Spin-Orbit Splittings in the Third-Row Transition Elements: Comparison of Effective Nuclear Charge and Full Breit-Pauli Calculations

The spin−orbit splittings of low-lying states in third-row transition elements were calculated using both an effective core potential (ECP) method within the one-electron (Zeff) approximation and all-electron (AE) methods using three different approaches. The wave functions were obtained using the multiconfiguration self consistent field (MCSCF) method followed by second-order configuration int...

Density Functional Calculations on First-Row Transition Metals

The excitation energies and ionization potentials of the atoms in the first transition series are notoriously difficult to compute accurately. Errors in calculated excitation energies can range from 1–4 eV at the Hartree-Fock level, and errors as high as 1.5eV are encountered for ionization energies. In the current work we present and discuss the results of a systematic study of the first trans...

Theoretical studies of the first-row transition metal phosphides

edu Third row transition metals for the treatment of cancer

Platinum compounds are a mainstay of cancer chemotherapy, with over 50% of patients receiving platinum. But there is a great need for improvement. Major features of the cisplatin mechanism of action involve cancer cell entry, formation mainly of intrastrand cross-links that bend and unwind nuclear DNA, transcription inhibition and induction of celldeath programmes while evading repair. Recently...

Third row transition metals for the treatment of cancer.

Platinum compounds are a mainstay of cancer chemotherapy, with over 50% of patients receiving platinum. But there is a great need for improvement. Major features of the cisplatin mechanism of action involve cancer cell entry, formation mainly of intrastrand cross-links that bend and unwind nuclear DNA, transcription inhibition and induction of cell-death programmes while evading repair. Recentl...