Recently developed correlation consistent basis sets for the first row transition metal elements Sc-Zn have been utilized to determine complete basis set (CBS) scalar relativistic electron affinities, ionization potentials, and 4s(2)3d(n-2)-4s(1)d(n-1) electronic excitation energies with single reference coupled cluster methods [CCSD(T), CCSDT, and CCSDTQ] and multireference configuration inter...

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...

This article focuses on high valence 3p and transition metal based metal organic frameworks. In the first part we will discuss the complex solution chemistry of these metals which makes this sub-class of MOFs more of a challenge than the traditional low valence metal based MOFs. This is followed by a short review of the different classes of solids based on phosphonates, carboxylates and other l...

To understand the effects of alloying elements on the creep rate of Ni-base superalloys, factors entering into a secondary creep rate are calculated via first-principles calculations based on density functional theory for 26 Ni31X systems where X = Al, Co, Cr, Cu, Fe, Hf, Ir, Mn, Mo, Nb, Os, Pd, Pt, Re, Rh, Ru, Sc, Si, Ta, Tc, Ti, V, W, Y, Zr, and Zn. They are volume, elastic properties, stacki...